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Record No:1
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| DB_ACCESS_NUMBER | PPIM1096 | | CID | 11228183 | | CHEMBL_ID | CHEMBL376408 | | NSC_ID | | | PDB_CODE | 2YXJ | | Molecular Weight (g/mol) | 813.42 | | XLogP3-AA | 9 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 15 | | Complexity | 1320 | | Topological Polar Surface Area (A^2) | 165 | | Heavy Atom Count | 56 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 0.3 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (Apoptosis including agents for the treatment of cancer and immune and autommune diseases) | | Off Targets | MCL1, CSN2, | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 15902208 | | Protein-Protein Interaction Modulator SVM score | 1.266648 | | Predicted Log 10(IC50) values | 2.3800652 | | 2D Structure |  |
Record No:2
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| DB_ACCESS_NUMBER | PPIM1097 | | CID | 245869 | | CHEMBL_ID | CHEMBL436605 | | NSC_ID | NSC58239 | | PDB_CODE | | | Molecular Weight (g/mol) | 520.57 | | XLogP3-AA | 4.2 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 10 | | Complexity | 818 | | Topological Polar Surface Area (A^2) | 157 | | Heavy Atom Count | 37 | | Defined Atom Stereocenter Count | 5 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 2000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | useful for treating an apoptosis-associated disease including cancer | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 11175751 | | Protein-Protein Interaction Modulator SVM score | 1.1524187 | | Predicted Log 10(IC50) values | 4.843384 | | 2D Structure |  |
Record No:3
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| DB_ACCESS_NUMBER | PPIM1098 | | CID | 2782689 | | CHEMBL_ID | CHEMBL106708 | | NSC_ID | | | PDB_CODE | 1YSG | | Molecular Weight (g/mol) | 216.21 | | XLogP3-AA | 3.7 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 2 | | Complexity | 238 | | Topological Polar Surface Area (A^2) | 37.3 | | Heavy Atom Count | 16 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 300000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20870405 | | Protein-Protein Interaction Modulator SVM score | -1.0026716 | | Predicted Log 10(IC50) values | 5.3771208 | | 2D Structure |  |
Record No:4
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| DB_ACCESS_NUMBER | PPIM1099 | | CID | 7017 | | CHEMBL_ID | CHEMBL108829 | | NSC_ID | NSC1548 | | PDB_CODE | | | Molecular Weight (g/mol) | 170.21 | | XLogP3-AA | 3.1 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 1 | | Rotatable Bond Count | 1 | | Complexity | 149 | | Topological Polar Surface Area (A^2) | 20.2 | | Heavy Atom Count | 13 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 280000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (FDA approved Anti-Infective drug) | | Off Targets | VDR, UGT2B17, UGT2B15 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20192224 | | Protein-Protein Interaction Modulator SVM score | -1.0688043 | | Predicted Log 10(IC50) values | 5.347376 | | 2D Structure |  |
Record No:5
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| DB_ACCESS_NUMBER | PPIM1100 | | CID | 46223326 | | CHEMBL_ID | CHEMBL1094130 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 484.52 | | XLogP3-AA | 4.3 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 5 | | Complexity | 975 | | Topological Polar Surface Area (A^2) | 118 | | Heavy Atom Count | 35 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 40400 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20405848 | | Protein-Protein Interaction Modulator SVM score | 1.0457512 | | Predicted Log 10(IC50) values | 4.7588624 | | 2D Structure |  |
Record No:6
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| DB_ACCESS_NUMBER | PPIM1101 | | CID | 46223100 | | CHEMBL_ID | CHEMBL1094172 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 494.56 | | XLogP3-AA | 5.2 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 5 | | Complexity | 982 | | Topological Polar Surface Area (A^2) | 105 | | Heavy Atom Count | 36 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 10300 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20405848 | | Protein-Protein Interaction Modulator SVM score | 1.1266484 | | Predicted Log 10(IC50) values | 4.7129971 | | 2D Structure |  |
Record No:7
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| DB_ACCESS_NUMBER | PPIM1102 | | CID | 46236925 | | CHEMBL_ID | CHEMBL1094250 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 700.78 | | XLogP3-AA | 8.9 | | Hydrogen Bond Donor Count | 8 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 9 | | Complexity | 1100 | | Topological Polar Surface Area (A^2) | 180 | | Heavy Atom Count | 52 | | Defined Atom Stereocenter Count | 2 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 180 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20443627 | | Protein-Protein Interaction Modulator SVM score | 1.0003498 | | Predicted Log 10(IC50) values | 4.5634916 | | 2D Structure |  |
Record No:8
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| DB_ACCESS_NUMBER | PPIM1103 | | CID | 46236926 | | CHEMBL_ID | CHEMBL1094366 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 700.78 | | XLogP3-AA | 8.9 | | Hydrogen Bond Donor Count | 8 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 9 | | Complexity | 1100 | | Topological Polar Surface Area (A^2) | 180 | | Heavy Atom Count | 52 | | Defined Atom Stereocenter Count | 2 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 240 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20443627 | | Protein-Protein Interaction Modulator SVM score | 1.0003498 | | Predicted Log 10(IC50) values | 4.5634916 | | 2D Structure |  |
Record No:9
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| DB_ACCESS_NUMBER | PPIM1104 | | CID | 46887075 | | CHEMBL_ID | CHEMBL1094443 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 554.61 | | XLogP3-AA | 4.6 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 7 | | Complexity | 1090 | | Topological Polar Surface Area (A^2) | 123 | | Heavy Atom Count | 40 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 100000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20405848 | | Protein-Protein Interaction Modulator SVM score | 0.99968639 | | Predicted Log 10(IC50) values | 4.9409194 | | 2D Structure |  |
Record No:10
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| DB_ACCESS_NUMBER | PPIM1105 | | CID | 46223561 | | CHEMBL_ID | CHEMBL1094444 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 498.55 | | XLogP3-AA | 5.3 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 7 | | Complexity | 925 | | Topological Polar Surface Area (A^2) | 114 | | Heavy Atom Count | 36 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 72000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20405848 | | Protein-Protein Interaction Modulator SVM score | 0.9992014 | | Predicted Log 10(IC50) values | 4.7573756 | | 2D Structure |  |
Record No:11
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| DB_ACCESS_NUMBER | PPIM1106 | | CID | 46223328 | | CHEMBL_ID | CHEMBL1094643 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 630.71 | | XLogP3-AA | 6.6 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 9 | | Complexity | 1230 | | Topological Polar Surface Area (A^2) | 123 | | Heavy Atom Count | 46 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 100000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20405848 | | Protein-Protein Interaction Modulator SVM score | 1.2505405 | | Predicted Log 10(IC50) values | 5.0208509 | | 2D Structure |  |
Record No:12
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| DB_ACCESS_NUMBER | PPIM1107 | | CID | 46223559 | | CHEMBL_ID | CHEMBL1094644 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 720.79 | | XLogP3-AA | 8.2 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 10 | | Complexity | 1470 | | Topological Polar Surface Area (A^2) | 140 | | Heavy Atom Count | 53 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 100000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20405848 | | Protein-Protein Interaction Modulator SVM score | 1.0003963 | | Predicted Log 10(IC50) values | 4.9000002 | | 2D Structure |  |
Record No:13
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| DB_ACCESS_NUMBER | PPIM1108 | | CID | 46223560 | | CHEMBL_ID | CHEMBL1094645 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 570.61 | | XLogP3-AA | 6.2 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 6 | | Complexity | 1170 | | Topological Polar Surface Area (A^2) | 105 | | Heavy Atom Count | 41 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 2 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 100000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20405848 | | Protein-Protein Interaction Modulator SVM score | 1.1701119 | | Predicted Log 10(IC50) values | 4.9000764 | | 2D Structure |  |
Record No:14
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| DB_ACCESS_NUMBER | PPIM1109 | | CID | 46222880 | | CHEMBL_ID | CHEMBL1094809 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 524.59 | | XLogP3-AA | 5.2 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 6 | | Complexity | 1030 | | Topological Polar Surface Area (A^2) | 114 | | Heavy Atom Count | 38 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 36000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20405848 | | Protein-Protein Interaction Modulator SVM score | 1.1607051 | | Predicted Log 10(IC50) values | 4.8388112 | | 2D Structure |  |
Record No:15
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| DB_ACCESS_NUMBER | PPIM1110 | | CID | 46223324 | | CHEMBL_ID | CHEMBL1095146 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 512.55 | | XLogP3-AA | 5.3 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 5 | | Complexity | 1030 | | Topological Polar Surface Area (A^2) | 105 | | Heavy Atom Count | 37 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 5400 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20405848 | | Protein-Protein Interaction Modulator SVM score | 1.176681 | | Predicted Log 10(IC50) values | 4.7469739 | | 2D Structure |  |
Record No:16
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| DB_ACCESS_NUMBER | PPIM1111 | | CID | 46223324 | | CHEMBL_ID | CHEMBL1095147 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 512.55 | | XLogP3-AA | 5.3 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 5 | | Complexity | 1030 | | Topological Polar Surface Area (A^2) | 105 | | Heavy Atom Count | 37 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 5400 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20405848 | | Protein-Protein Interaction Modulator SVM score | 1.176681 | | Predicted Log 10(IC50) values | 4.7469739 | | 2D Structure | |
Record No:17
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| DB_ACCESS_NUMBER | PPIM1112 | | CID | 46221586 | | CHEMBL_ID | CHEMBL1095307 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 575.59 | | XLogP3-AA | 5.8 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 4 | | Complexity | 1230 | | Topological Polar Surface Area (A^2) | 154 | | Heavy Atom Count | 42 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1900 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20405848 | | Protein-Protein Interaction Modulator SVM score | 1.0005257 | | Predicted Log 10(IC50) values | 4.7382177 | | 2D Structure |  |
Record No:18
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| DB_ACCESS_NUMBER | PPIM1113 | | CID | 46221587 | | CHEMBL_ID | CHEMBL1095308 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 580.65 | | XLogP3-AA | 7.2 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 4 | | Complexity | 1230 | | Topological Polar Surface Area (A^2) | 108 | | Heavy Atom Count | 43 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 13400 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20405848 | | Protein-Protein Interaction Modulator SVM score | 1.2694835 | | Predicted Log 10(IC50) values | 4.9338648 | | 2D Structure |  |
Record No:19
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| DB_ACCESS_NUMBER | PPIM1114 | | CID | 46887149 | | CHEMBL_ID | CHEMBL1095309 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 560.62 | | XLogP3-AA | 5.9 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 5 | | Complexity | 1140 | | Topological Polar Surface Area (A^2) | 118 | | Heavy Atom Count | 41 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 6900 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20405848 | | Protein-Protein Interaction Modulator SVM score | 1.0384852 | | Predicted Log 10(IC50) values | 4.8754274 | | 2D Structure |  |
Record No:20
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| DB_ACCESS_NUMBER | PPIM1115 | | CID | 46887150 | | CHEMBL_ID | CHEMBL1095310 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 560.62 | | XLogP3-AA | 5.9 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 5 | | Complexity | 1150 | | Topological Polar Surface Area (A^2) | 118 | | Heavy Atom Count | 41 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 7300 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20405848 | | Protein-Protein Interaction Modulator SVM score | 1.0499952 | | Predicted Log 10(IC50) values | 4.8573033 | | 2D Structure |  |
Record No:21
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| DB_ACCESS_NUMBER | PPIM1116 | | CID | 46887151 | | CHEMBL_ID | CHEMBL1095311 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 578.61 | | XLogP3-AA | 5.4 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 5 | | Complexity | 1190 | | Topological Polar Surface Area (A^2) | 118 | | Heavy Atom Count | 42 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 100000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20405848 | | Protein-Protein Interaction Modulator SVM score | 1.2574085 | | Predicted Log 10(IC50) values | 4.9064473 | | 2D Structure |  |
Record No:22
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| DB_ACCESS_NUMBER | PPIM1117 | | CID | 46221796 | | CHEMBL_ID | CHEMBL1095312 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 606.64 | | XLogP3-AA | 6.9 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 5 | | Complexity | 1280 | | Topological Polar Surface Area (A^2) | 108 | | Heavy Atom Count | 44 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 2 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 100000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20405848 | | Protein-Protein Interaction Modulator SVM score | 0.99996047 | | Predicted Log 10(IC50) values | 5.1505313 | | 2D Structure |  |
Record No:23
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| DB_ACCESS_NUMBER | PPIM1118 | | CID | 46221585 | | CHEMBL_ID | CHEMBL1095757 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 548.58 | | XLogP3-AA | 6 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 4 | | Complexity | 1130 | | Topological Polar Surface Area (A^2) | 108 | | Heavy Atom Count | 40 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 5200 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20405848 | | Protein-Protein Interaction Modulator SVM score | 1.0094134 | | Predicted Log 10(IC50) values | 4.8081994 | | 2D Structure |  |
Record No:24
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| DB_ACCESS_NUMBER | PPIM1119 | | CID | 46221588 | | CHEMBL_ID | CHEMBL1095758 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 520.55 | | XLogP3-AA | 5 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 4 | | Complexity | 1080 | | Topological Polar Surface Area (A^2) | 122 | | Heavy Atom Count | 38 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 35900 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20405848 | | Protein-Protein Interaction Modulator SVM score | 1.0005507 | | Predicted Log 10(IC50) values | 4.7663212 | | 2D Structure |  |
Record No:25
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| DB_ACCESS_NUMBER | PPIM1120 | | CID | 46887152 | | CHEMBL_ID | CHEMBL1095759 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 399.31 | | XLogP3-AA | 4.7 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 4 | | Complexity | 508 | | Topological Polar Surface Area (A^2) | 112 | | Heavy Atom Count | 22 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 6200 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20405848 | | Protein-Protein Interaction Modulator SVM score | 1.0932374 | | Predicted Log 10(IC50) values | 4.8297109 | | 2D Structure |  |
Record No:26
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| DB_ACCESS_NUMBER | PPIM1121 | | CID | 46222881 | | CHEMBL_ID | CHEMBL1095770 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 520.60 | | XLogP3-AA | 5.6 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 5 | | Complexity | 1070 | | Topological Polar Surface Area (A^2) | 105 | | Heavy Atom Count | 38 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 2 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 12700 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20405848 | | Protein-Protein Interaction Modulator SVM score | 1.1135751 | | Predicted Log 10(IC50) values | 4.7314352 | | 2D Structure |  |
Record No:27
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| DB_ACCESS_NUMBER | PPIM1122 | | CID | 6519796 | | CHEMBL_ID | CHEMBL1096087 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 494.56 | | XLogP3-AA | 5.1 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 4 | | Complexity | 995 | | Topological Polar Surface Area (A^2) | 105 | | Heavy Atom Count | 36 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 12600 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20405848 | | Protein-Protein Interaction Modulator SVM score | 1.1279374 | | Predicted Log 10(IC50) values | 4.7039473 | | 2D Structure |  |
Record No:28
|
| DB_ACCESS_NUMBER | PPIM1123 | | CID | 6512895 | | CHEMBL_ID | CHEMBL1096755 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 548.58 | | XLogP3-AA | 6 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 4 | | Complexity | 1140 | | Topological Polar Surface Area (A^2) | 108 | | Heavy Atom Count | 40 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 3000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20405848 | | Protein-Protein Interaction Modulator SVM score | 0.99984427 | | Predicted Log 10(IC50) values | 4.7902771 | | 2D Structure |  |
Record No:29
|
| DB_ACCESS_NUMBER | PPIM1124 | | CID | 6535736 | | CHEMBL_ID | CHEMBL1097075 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 524.59 | | XLogP3-AA | 5.2 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 6 | | Complexity | 1040 | | Topological Polar Surface Area (A^2) | 114 | | Heavy Atom Count | 38 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 3100 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20405848 | | Protein-Protein Interaction Modulator SVM score | 1.1480277 | | Predicted Log 10(IC50) values | 4.8308852 | | 2D Structure |  |
Record No:30
|
| DB_ACCESS_NUMBER | PPIM1125 | | CID | 46222878 | | CHEMBL_ID | CHEMBL1097427 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 552.64 | | XLogP3-AA | 5.9 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 8 | | Complexity | 1070 | | Topological Polar Surface Area (A^2) | 103 | | Heavy Atom Count | 40 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 100000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20405848 | | Protein-Protein Interaction Modulator SVM score | 1.0932326 | | Predicted Log 10(IC50) values | 4.8996687 | | 2D Structure |  |
Record No:31
|
| DB_ACCESS_NUMBER | PPIM1126 | | CID | 46222879 | | CHEMBL_ID | CHEMBL1097428 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 524.59 | | XLogP3-AA | 5.2 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 6 | | Complexity | 1040 | | Topological Polar Surface Area (A^2) | 114 | | Heavy Atom Count | 38 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 12100 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20405848 | | Protein-Protein Interaction Modulator SVM score | 1.1480277 | | Predicted Log 10(IC50) values | 4.8308852 | | 2D Structure |  |
Record No:32
|
| DB_ACCESS_NUMBER | PPIM1127 | | CID | 46223098 | | CHEMBL_ID | CHEMBL1098322 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 570.66 | | XLogP3-AA | 6.8 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 5 | | Complexity | 1150 | | Topological Polar Surface Area (A^2) | 105 | | Heavy Atom Count | 42 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 26700 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20405848 | | Protein-Protein Interaction Modulator SVM score | 1.1301341 | | Predicted Log 10(IC50) values | 4.9165372 | | 2D Structure |  |
Record No:33
|
| DB_ACCESS_NUMBER | PPIM1128 | | CID | 46223099 | | CHEMBL_ID | CHEMBL1098323 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 560.62 | | XLogP3-AA | 5.9 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 5 | | Complexity | 1150 | | Topological Polar Surface Area (A^2) | 118 | | Heavy Atom Count | 41 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 5300 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20405848 | | Protein-Protein Interaction Modulator SVM score | 1.0499952 | | Predicted Log 10(IC50) values | 4.8573033 | | 2D Structure |  |
Record No:34
|
| DB_ACCESS_NUMBER | PPIM1129 | | CID | 6520864 | | CHEMBL_ID | CHEMBL1098324 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 630.71 | | XLogP3-AA | 6.6 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 8 | | Complexity | 1240 | | Topological Polar Surface Area (A^2) | 123 | | Heavy Atom Count | 46 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 3000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20405848 | | Protein-Protein Interaction Modulator SVM score | 1.2109243 | | Predicted Log 10(IC50) values | 5.0262237 | | 2D Structure |  |
Record No:35
|
| DB_ACCESS_NUMBER | PPIM1130 | | CID | 46221373 | | CHEMBL_ID | CHEMBL1098754 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 530.59 | | XLogP3-AA | 5.9 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 4 | | Complexity | 1090 | | Topological Polar Surface Area (A^2) | 108 | | Heavy Atom Count | 39 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 12600 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20405848 | | Protein-Protein Interaction Modulator SVM score | 1.0559766 | | Predicted Log 10(IC50) values | 4.7636516 | | 2D Structure |  |
Record No:36
|
| DB_ACCESS_NUMBER | PPIM1131 | | CID | 46221374 | | CHEMBL_ID | CHEMBL1098755 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 548.58 | | XLogP3-AA | 6 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 4 | | Complexity | 1140 | | Topological Polar Surface Area (A^2) | 108 | | Heavy Atom Count | 40 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 6200 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20405848 | | Protein-Protein Interaction Modulator SVM score | 0.99984427 | | Predicted Log 10(IC50) values | 4.7902771 | | 2D Structure |  |
Record No:37
|
| DB_ACCESS_NUMBER | PPIM1132 | | CID | 46907076 | | CHEMBL_ID | CHEMBL1163268 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 334.45 | | XLogP3-AA | 2.7 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 1 | | Complexity | 615 | | Topological Polar Surface Area (A^2) | 77.8 | | Heavy Atom Count | 24 | | Defined Atom Stereocenter Count | 8 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 10000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20481544 | | Protein-Protein Interaction Modulator SVM score | 0.37619531 | | Predicted Log 10(IC50) values | 5.1920485 | | 2D Structure |  |
Record No:38
|
| DB_ACCESS_NUMBER | PPIM1133 | | CID | 46907077 | | CHEMBL_ID | CHEMBL1164030 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 348.48 | | XLogP3-AA | 3.2 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 2 | | Complexity | 629 | | Topological Polar Surface Area (A^2) | 66.8 | | Heavy Atom Count | 25 | | Defined Atom Stereocenter Count | 8 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 10000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20481544 | | Protein-Protein Interaction Modulator SVM score | -0.14746676 | | Predicted Log 10(IC50) values | 5.1745943 | | 2D Structure |  |
Record No:39
|
| DB_ACCESS_NUMBER | PPIM1134 | | CID | 46907078 | | CHEMBL_ID | CHEMBL1164031 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 316.44 | | XLogP3-AA | 3.3 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 1 | | Complexity | 639 | | Topological Polar Surface Area (A^2) | 57.5 | | Heavy Atom Count | 23 | | Defined Atom Stereocenter Count | 9 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 10000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20481544 | | Protein-Protein Interaction Modulator SVM score | 0.95256685 | | Predicted Log 10(IC50) values | 5.2805988 | | 2D Structure |  |
Record No:40
|
| DB_ACCESS_NUMBER | PPIM1135 | | CID | 46907041 | | CHEMBL_ID | CHEMBL1164319 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 318.45 | | XLogP3-AA | 4.2 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 1 | | Complexity | 602 | | Topological Polar Surface Area (A^2) | 57.5 | | Heavy Atom Count | 23 | | Defined Atom Stereocenter Count | 9 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 10000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20481544 | | Protein-Protein Interaction Modulator SVM score | 0.93238608 | | Predicted Log 10(IC50) values | 5.3357366 | | 2D Structure |  |
Record No:41
|
| DB_ACCESS_NUMBER | PPIM1136 | | CID | 46907039 | | CHEMBL_ID | CHEMBL1164460 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 302.45 | | XLogP3-AA | 5.6 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 2 | | Rotatable Bond Count | 1 | | Complexity | 570 | | Topological Polar Surface Area (A^2) | 37.3 | | Heavy Atom Count | 22 | | Defined Atom Stereocenter Count | 8 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 400000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20481544 | | Protein-Protein Interaction Modulator SVM score | 0.89583991 | | Predicted Log 10(IC50) values | 5.5020591 | | 2D Structure |  |
Record No:42
|
| DB_ACCESS_NUMBER | PPIM1137 | | CID | 46907075 | | CHEMBL_ID | CHEMBL1165054 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 318.45 | | XLogP3-AA | 4.2 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 1 | | Complexity | 583 | | Topological Polar Surface Area (A^2) | 57.5 | | Heavy Atom Count | 23 | | Defined Atom Stereocenter Count | 9 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 10000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20481544 | | Protein-Protein Interaction Modulator SVM score | 0.85545071 | | Predicted Log 10(IC50) values | 5.3518633 | | 2D Structure |  |
Record No:43
|
| DB_ACCESS_NUMBER | PPIM1138 | | CID | 46907040 | | CHEMBL_ID | CHEMBL1165508 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 318.45 | | XLogP3-AA | 4.2 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 2 | | Complexity | 587 | | Topological Polar Surface Area (A^2) | 57.5 | | Heavy Atom Count | 23 | | Defined Atom Stereocenter Count | 8 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 10000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20481544 | | Protein-Protein Interaction Modulator SVM score | 0.86082994 | | Predicted Log 10(IC50) values | 5.3479678 | | 2D Structure |  |
Record No:44
|
| DB_ACCESS_NUMBER | PPIM1139 | | CID | 46902021 | | CHEMBL_ID | CHEMBL1229256 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 943.00 | | XLogP3-AA | 2.4 | | Hydrogen Bond Donor Count | 6 | | Hydrogen Bond Acceptor Count | 18 | | Rotatable Bond Count | 9 | | Complexity | 2620 | | Topological Polar Surface Area (A^2) | 333 | | Heavy Atom Count | 66 | | Defined Atom Stereocenter Count | 6 | | Defined Bond Stereocenter Count | 2 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1760 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20684596 | | Protein-Protein Interaction Modulator SVM score | 0.78310678 | | Predicted Log 10(IC50) values | 3.3454328 | | 2D Structure |  |
Record No:45
|
| DB_ACCESS_NUMBER | PPIM1140 | | CID | 49840381 | | CHEMBL_ID | CHEMBL1269012 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 756.80 | | XLogP3-AA | 3.2 | | Hydrogen Bond Donor Count | 6 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 11 | | Complexity | 1900 | | Topological Polar Surface Area (A^2) | 207 | | Heavy Atom Count | 56 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 210 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21033669 | | Protein-Protein Interaction Modulator SVM score | 1.0004974 | | Predicted Log 10(IC50) values | 2.2527455 | | 2D Structure |  |
Record No:46
|
| DB_ACCESS_NUMBER | PPIM1141 | | CID | 49840315 | | CHEMBL_ID | CHEMBL1269070 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 728.75 | | XLogP3-AA | 2.2 | | Hydrogen Bond Donor Count | 6 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 9 | | Complexity | 1870 | | Topological Polar Surface Area (A^2) | 207 | | Heavy Atom Count | 54 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 230 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21033669 | | Protein-Protein Interaction Modulator SVM score | 1.0942712 | | Predicted Log 10(IC50) values | 2.2607812 | | 2D Structure |  |
Record No:47
|
| DB_ACCESS_NUMBER | PPIM1142 | | CID | 49840316 | | CHEMBL_ID | CHEMBL1269071 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 700.7 | | XLogP3-AA | 1.4 | | Hydrogen Bond Donor Count | 6 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 7 | | Complexity | 1850 | | Topological Polar Surface Area (A^2) | 207 | | Heavy Atom Count | 52 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21033669 | | Protein-Protein Interaction Modulator SVM score | 0.99989146 | | Predicted Log 10(IC50) values | 2.3389494 | | 2D Structure |  |
Record No:48
|
| DB_ACCESS_NUMBER | PPIM1143 | | CID | 49840109 | | CHEMBL_ID | CHEMBL1269072 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 642.61 | | XLogP3-AA | 0.6 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 7 | | Complexity | 1730 | | Topological Polar Surface Area (A^2) | 183 | | Heavy Atom Count | 48 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 220 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21033669 | | Protein-Protein Interaction Modulator SVM score | 0.99993073 | | Predicted Log 10(IC50) values | 2.9916355 | | 2D Structure |  |
Record No:49
|
| DB_ACCESS_NUMBER | PPIM1144 | | CID | 49840113 | | CHEMBL_ID | CHEMBL1269073 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 570.63 | | XLogP3-AA | 2.5 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 5 | | Complexity | 1510 | | Topological Polar Surface Area (A^2) | 149 | | Heavy Atom Count | 42 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 2270 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21033669 | | Protein-Protein Interaction Modulator SVM score | 1.0000409 | | Predicted Log 10(IC50) values | 5.0057869 | | 2D Structure |  |
Record No:50
|
| DB_ACCESS_NUMBER | PPIM1145 | | CID | 49840178 | | CHEMBL_ID | CHEMBL1269074 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 626.74 | | XLogP3-AA | 4.7 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 7 | | Complexity | 1570 | | Topological Polar Surface Area (A^2) | 149 | | Heavy Atom Count | 46 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 5900 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21033669 | | Protein-Protein Interaction Modulator SVM score | 1.0007169 | | Predicted Log 10(IC50) values | 4.8782148 | | 2D Structure |  |
Record No:51
|
| DB_ACCESS_NUMBER | PPIM1146 | | CID | 49840179 | | CHEMBL_ID | CHEMBL1269075 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 614.65 | | XLogP3-AA | 2 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 7 | | Complexity | 1570 | | Topological Polar Surface Area (A^2) | 149 | | Heavy Atom Count | 46 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1290 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21033669 | | Protein-Protein Interaction Modulator SVM score | 1.0199864 | | Predicted Log 10(IC50) values | 4.8533606 | | 2D Structure |  |
Record No:52
|
| DB_ACCESS_NUMBER | PPIM1147 | | CID | 49840180 | | CHEMBL_ID | CHEMBL1269076 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 642.70 | | XLogP3-AA | 2.8 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 7 | | Complexity | 1640 | | Topological Polar Surface Area (A^2) | 149 | | Heavy Atom Count | 48 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 2050 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21033669 | | Protein-Protein Interaction Modulator SVM score | 1.0173524 | | Predicted Log 10(IC50) values | 4.1469918 | | 2D Structure |  |
Record No:53
|
| DB_ACCESS_NUMBER | PPIM1148 | | CID | 49840181 | | CHEMBL_ID | CHEMBL1269077 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 642.70 | | XLogP3-AA | 3.1 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 9 | | Complexity | 1610 | | Topological Polar Surface Area (A^2) | 149 | | Heavy Atom Count | 48 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 670 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21033669 | | Protein-Protein Interaction Modulator SVM score | 1.0151876 | | Predicted Log 10(IC50) values | 4.4847197 | | 2D Structure |  |
Record No:54
|
| DB_ACCESS_NUMBER | PPIM1149 | | CID | 49840241 | | CHEMBL_ID | CHEMBL1269078 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 698.81 | | XLogP3-AA | 4.9 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 9 | | Complexity | 1760 | | Topological Polar Surface Area (A^2) | 149 | | Heavy Atom Count | 52 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21033669 | | Protein-Protein Interaction Modulator SVM score | 0.99987909 | | Predicted Log 10(IC50) values | 2.800615 | | 2D Structure |  |
Record No:55
|
| DB_ACCESS_NUMBER | PPIM1150 | | CID | 49840242 | | CHEMBL_ID | CHEMBL1269107 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 586.59 | | XLogP3-AA | 1.4 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 5 | | Complexity | 1540 | | Topological Polar Surface Area (A^2) | 149 | | Heavy Atom Count | 44 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 240 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21033669 | | Protein-Protein Interaction Modulator SVM score | 1.0405427 | | Predicted Log 10(IC50) values | 4.9597643 | | 2D Structure |  |
Record No:56
|
| DB_ACCESS_NUMBER | PPIM1151 | | CID | 49840243 | | CHEMBL_ID | CHEMBL1269108 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 782.64 | | XLogP3-AA | 4.4 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 16 | | Rotatable Bond Count | 9 | | Complexity | 1870 | | Topological Polar Surface Area (A^2) | 168 | | Heavy Atom Count | 56 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21033669 | | Protein-Protein Interaction Modulator SVM score | 0.99952832 | | Predicted Log 10(IC50) values | 2.1262197 | | 2D Structure |  |
Record No:57
|
| DB_ACCESS_NUMBER | PPIM1152 | | CID | 104166798 | | CHEMBL_ID | CHEMBL1269109 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 267.67 | | XLogP3-AA | 3.7 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 4 | | Complexity | 237 | | Topological Polar Surface Area (A^2) | 21.3 | | Heavy Atom Count | 17 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21033669 | | Protein-Protein Interaction Modulator SVM score | -1.0127266 | | Predicted Log 10(IC50) values | 5.1731183 | | 2D Structure |  |
Record No:58
|
| DB_ACCESS_NUMBER | PPIM1153 | | CID | 49840313 | | CHEMBL_ID | CHEMBL1269110 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 655.48 | | XLogP3-AA | 2.7 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 5 | | Complexity | 1610 | | Topological Polar Surface Area (A^2) | 149 | | Heavy Atom Count | 46 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 150 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21033669 | | Protein-Protein Interaction Modulator SVM score | 0.99955096 | | Predicted Log 10(IC50) values | 4.4641409 | | 2D Structure |  |
Record No:59
|
| DB_ACCESS_NUMBER | PPIM1154 | | CID | 49840314 | | CHEMBL_ID | CHEMBL1269111 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 738.79 | | XLogP3-AA | 4.7 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 7 | | Complexity | 1850 | | Topological Polar Surface Area (A^2) | 149 | | Heavy Atom Count | 56 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21033669 | | Protein-Protein Interaction Modulator SVM score | 1.000621 | | Predicted Log 10(IC50) values | 2.3802429 | | 2D Structure |  |
Record No:60
|
| DB_ACCESS_NUMBER | PPIM1155 | | CID | 845175 | | CHEMBL_ID | CHEMBL1269479 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 269.38 | | XLogP3-AA | 3.3 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 2 | | Rotatable Bond Count | 6 | | Complexity | 247 | | Topological Polar Surface Area (A^2) | 23.5 | | Heavy Atom Count | 20 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20870405 | | Protein-Protein Interaction Modulator SVM score | -1.0100792 | | Predicted Log 10(IC50) values | 5.1703567 | | 2D Structure |  |
Record No:61
|
| DB_ACCESS_NUMBER | PPIM1156 | | CID | 52946715 | | CHEMBL_ID | CHEMBL1269480 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 265.71 | | XLogP3-AA | 1.2 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 3 | | Complexity | 273 | | Topological Polar Surface Area (A^2) | 46.2 | | Heavy Atom Count | 18 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20870405 | | Protein-Protein Interaction Modulator SVM score | -0.98678008 | | Predicted Log 10(IC50) values | 5.1567932 | | 2D Structure |  |
Record No:62
|
| DB_ACCESS_NUMBER | PPIM1157 | | CID | 20679058 | | CHEMBL_ID | CHEMBL1269503 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 226.27 | | XLogP3-AA | 4.5 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 2 | | Rotatable Bond Count | 3 | | Complexity | 254 | | Topological Polar Surface Area (A^2) | 37.3 | | Heavy Atom Count | 17 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20870405 | | Protein-Protein Interaction Modulator SVM score | -0.99878536 | | Predicted Log 10(IC50) values | 5.3626035 | | 2D Structure |  |
Record No:63
|
| DB_ACCESS_NUMBER | PPIM1158 | | CID | 52944234 | | CHEMBL_ID | CHEMBL1269504 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 606.54 | | XLogP3-AA | 4.6 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 11 | | Complexity | 819 | | Topological Polar Surface Area (A^2) | 79.2 | | Heavy Atom Count | 42 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20870405 | | Protein-Protein Interaction Modulator SVM score | 0.28115242 | | Predicted Log 10(IC50) values | 4.128233 | | 2D Structure |  |
Record No:64
|
| DB_ACCESS_NUMBER | PPIM1159 | | CID | 52949135 | | CHEMBL_ID | CHEMBL1269505 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 650.99 | | XLogP3-AA | 4.7 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 11 | | Complexity | 821 | | Topological Polar Surface Area (A^2) | 79.2 | | Heavy Atom Count | 42 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20870405 | | Protein-Protein Interaction Modulator SVM score | -0.69760462 | | Predicted Log 10(IC50) values | 3.9346499 | | 2D Structure |  |
Record No:65
|
| DB_ACCESS_NUMBER | PPIM1160 | | CID | 52946674 | | CHEMBL_ID | CHEMBL1269506 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 628.20 | | XLogP3-AA | 5.7 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 12 | | Complexity | 896 | | Topological Polar Surface Area (A^2) | 79.2 | | Heavy Atom Count | 45 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20870405 | | Protein-Protein Interaction Modulator SVM score | 0.61897815 | | Predicted Log 10(IC50) values | 4.2316339 | | 2D Structure |  |
Record No:66
|
| DB_ACCESS_NUMBER | PPIM1161 | | CID | 50899827 | | CHEMBL_ID | CHEMBL1269507 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 612.20 | | XLogP3-AA | 6.5 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 12 | | Complexity | 878 | | Topological Polar Surface Area (A^2) | 70 | | Heavy Atom Count | 44 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20870405 | | Protein-Protein Interaction Modulator SVM score | 0.81792708 | | Predicted Log 10(IC50) values | 4.1664759 | | 2D Structure |  |
Record No:67
|
| DB_ACCESS_NUMBER | PPIM1162 | | CID | 52946911 | | CHEMBL_ID | CHEMBL1270616 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 338.27 | | XLogP3-AA | 4.6 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 2 | | Rotatable Bond Count | 6 | | Complexity | 299 | | Topological Polar Surface Area (A^2) | 23.5 | | Heavy Atom Count | 22 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20870405 | | Protein-Protein Interaction Modulator SVM score | -1.0088351 | | Predicted Log 10(IC50) values | 4.7937617 | | 2D Structure |  |
Record No:68
|
| DB_ACCESS_NUMBER | PPIM1163 | | CID | 52946912 | | CHEMBL_ID | CHEMBL1270617 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 303.83 | | XLogP3-AA | 3.9 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 2 | | Rotatable Bond Count | 6 | | Complexity | 296 | | Topological Polar Surface Area (A^2) | 23.5 | | Heavy Atom Count | 21 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20870405 | | Protein-Protein Interaction Modulator SVM score | -1.0316089 | | Predicted Log 10(IC50) values | 5.0259823 | | 2D Structure |  |
Record No:69
|
| DB_ACCESS_NUMBER | PPIM1164 | | CID | 52942061 | | CHEMBL_ID | CHEMBL1270714 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 509.64 | | XLogP3-AA | 4.1 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 12 | | Complexity | 699 | | Topological Polar Surface Area (A^2) | 70 | | Heavy Atom Count | 38 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20870405 | | Protein-Protein Interaction Modulator SVM score | 1.1488452 | | Predicted Log 10(IC50) values | 4.6341347 | | 2D Structure |  |
Record No:70
|
| DB_ACCESS_NUMBER | PPIM1165 | | CID | 52943275 | | CHEMBL_ID | CHEMBL1270819 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 495.61 | | XLogP3-AA | 3.6 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 11 | | Complexity | 684 | | Topological Polar Surface Area (A^2) | 70 | | Heavy Atom Count | 37 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20870405 | | Protein-Protein Interaction Modulator SVM score | 1.2200896 | | Predicted Log 10(IC50) values | 4.7079153 | | 2D Structure |  |
Record No:71
|
| DB_ACCESS_NUMBER | PPIM1166 | | CID | 52940882 | | CHEMBL_ID | CHEMBL1270820 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 495.61 | | XLogP3-AA | 3.6 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 11 | | Complexity | 676 | | Topological Polar Surface Area (A^2) | 70 | | Heavy Atom Count | 37 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20870405 | | Protein-Protein Interaction Modulator SVM score | 1.1562086 | | Predicted Log 10(IC50) values | 4.7253257 | | 2D Structure |  |
Record No:72
|
| DB_ACCESS_NUMBER | PPIM1167 | | CID | 52946927 | | CHEMBL_ID | CHEMBL1270922 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 509.64 | | XLogP3-AA | 4.1 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 12 | | Complexity | 691 | | Topological Polar Surface Area (A^2) | 70 | | Heavy Atom Count | 38 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20870405 | | Protein-Protein Interaction Modulator SVM score | 1.1202919 | | Predicted Log 10(IC50) values | 4.6535425 | | 2D Structure |  |
Record No:73
|
| DB_ACCESS_NUMBER | PPIM1168 | | CID | 52945653 | | CHEMBL_ID | CHEMBL1271021 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 509.64 | | XLogP3-AA | 4.1 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 12 | | Complexity | 691 | | Topological Polar Surface Area (A^2) | 70 | | Heavy Atom Count | 38 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20870405 | | Protein-Protein Interaction Modulator SVM score | 1.1202919 | | Predicted Log 10(IC50) values | 4.6535425 | | 2D Structure |  |
Record No:74
|
| DB_ACCESS_NUMBER | PPIM1169 | | CID | 52949401 | | CHEMBL_ID | CHEMBL1271126 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 525.64 | | XLogP3-AA | 3.8 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 13 | | Complexity | 709 | | Topological Polar Surface Area (A^2) | 79.2 | | Heavy Atom Count | 39 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20870405 | | Protein-Protein Interaction Modulator SVM score | 0.99975958 | | Predicted Log 10(IC50) values | 4.6031827 | | 2D Structure |  |
Record No:75
|
| DB_ACCESS_NUMBER | PPIM1170 | | CID | 52950126 | | CHEMBL_ID | CHEMBL1271230 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 495.61 | | XLogP3-AA | 3.6 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 11 | | Complexity | 676 | | Topological Polar Surface Area (A^2) | 70 | | Heavy Atom Count | 37 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20870405 | | Protein-Protein Interaction Modulator SVM score | 1.1562086 | | Predicted Log 10(IC50) values | 4.7253257 | | 2D Structure |  |
Record No:76
|
| DB_ACCESS_NUMBER | PPIM1171 | | CID | 52948158 | | CHEMBL_ID | CHEMBL1271231 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 509.64 | | XLogP3-AA | 4.1 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 12 | | Complexity | 691 | | Topological Polar Surface Area (A^2) | 70 | | Heavy Atom Count | 38 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20870405 | | Protein-Protein Interaction Modulator SVM score | 1.1202919 | | Predicted Log 10(IC50) values | 4.6535425 | | 2D Structure |  |
Record No:77
|
| DB_ACCESS_NUMBER | PPIM1172 | | CID | 52949336 | | CHEMBL_ID | CHEMBL1271331 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 495.61 | | XLogP3-AA | 3.6 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 11 | | Complexity | 668 | | Topological Polar Surface Area (A^2) | 70 | | Heavy Atom Count | 37 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20870405 | | Protein-Protein Interaction Modulator SVM score | 1.0665444 | | Predicted Log 10(IC50) values | 4.7419078 | | 2D Structure |  |
Record No:78
|
| DB_ACCESS_NUMBER | PPIM1173 | | CID | 52948088 | | CHEMBL_ID | CHEMBL1271332 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 509.64 | | XLogP3-AA | 4.1 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 12 | | Complexity | 683 | | Topological Polar Surface Area (A^2) | 70 | | Heavy Atom Count | 38 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20870405 | | Protein-Protein Interaction Modulator SVM score | 1.0730562 | | Predicted Log 10(IC50) values | 4.6725635 | | 2D Structure |  |
Record No:79
|
| DB_ACCESS_NUMBER | PPIM1174 | | CID | 52949424 | | CHEMBL_ID | CHEMBL1271439 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 525.64 | | XLogP3-AA | 3.8 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 13 | | Complexity | 701 | | Topological Polar Surface Area (A^2) | 79.2 | | Heavy Atom Count | 39 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20870405 | | Protein-Protein Interaction Modulator SVM score | 0.98688081 | | Predicted Log 10(IC50) values | 4.6228783 | | 2D Structure |  |
Record No:80
|
| DB_ACCESS_NUMBER | PPIM1175 | | CID | 52942120 | | CHEMBL_ID | CHEMBL1271440 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 507.40 | | XLogP3-AA | 7.3 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 8 | | Complexity | 666 | | Topological Polar Surface Area (A^2) | 66.8 | | Heavy Atom Count | 35 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20870405 | | Protein-Protein Interaction Modulator SVM score | 0.83698486 | | Predicted Log 10(IC50) values | 4.7069264 | | 2D Structure |  |
Record No:81
|
| DB_ACCESS_NUMBER | PPIM1176 | | CID | 11620114 | | CHEMBL_ID | CHEMBL1272170 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 490.50 | | XLogP3-AA | -0.1 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 3 | | Complexity | 1360 | | Topological Polar Surface Area (A^2) | 149 | | Heavy Atom Count | 36 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 370 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21033669 | | Protein-Protein Interaction Modulator SVM score | 0.8735174 | | Predicted Log 10(IC50) values | 4.0677498 | | 2D Structure |  |
Record No:82
|
| DB_ACCESS_NUMBER | PPIM1177 | | CID | 104166657 | | CHEMBL_ID | CHEMBL1272224 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 211.32 | | XLogP3-AA | 2.7 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 5 | | Complexity | 154 | | Topological Polar Surface Area (A^2) | 46.6 | | Heavy Atom Count | 14 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 250 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21033669 | | Protein-Protein Interaction Modulator SVM score | -1.0258933 | | Predicted Log 10(IC50) values | 5.1952717 | | 2D Structure |  |
Record No:83
|
| DB_ACCESS_NUMBER | PPIM1178 | | CID | 992586 | | CHEMBL_ID | CHEMBL1331211 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 468.33 | | XLogP3-AA | 4.1 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 6 | | Complexity | 618 | | Topological Polar Surface Area (A^2) | 137 | | Heavy Atom Count | 27 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 130 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24749893 | | Protein-Protein Interaction Modulator SVM score | 1.1662942 | | Predicted Log 10(IC50) values | 4.939072 | | 2D Structure |  |
Record No:84
|
| DB_ACCESS_NUMBER | PPIM1179 | | CID | 11470999 | | CHEMBL_ID | CHEMBL133255 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 262.26 | | XLogP3-AA | 2.5 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 3 | | Complexity | 401 | | Topological Polar Surface Area (A^2) | 65 | | Heavy Atom Count | 19 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 13678404 | | Protein-Protein Interaction Modulator SVM score | -1.0629152 | | Predicted Log 10(IC50) values | 5.3367781 | | 2D Structure |  |
Record No:85
|
| DB_ACCESS_NUMBER | PPIM1180 | | CID | 234873 | | CHEMBL_ID | CHEMBL134871 | | NSC_ID | NSC35623 | | PDB_CODE | | | Molecular Weight (g/mol) | 276.28 | | XLogP3-AA | 2.8 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 4 | | Complexity | 415 | | Topological Polar Surface Area (A^2) | 54 | | Heavy Atom Count | 20 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | S1PR3,PPARG, NCOA1,NCOA3, YWHAZ, WRN, VMA11, vpr | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 13678404 | | Protein-Protein Interaction Modulator SVM score | -1.1706326 | | Predicted Log 10(IC50) values | 5.3439704 | | 2D Structure |  |
Record No:86
|
| DB_ACCESS_NUMBER | PPIM1181 | | CID | 44357118 | | CHEMBL_ID | CHEMBL135315 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 332.33 | | XLogP3-AA | 4.4 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 0 | | Complexity | 530 | | Topological Polar Surface Area (A^2) | 40.8 | | Heavy Atom Count | 25 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 11728179 | | Protein-Protein Interaction Modulator SVM score | 0.027116029 | | Predicted Log 10(IC50) values | 5.3239954 | | 2D Structure |  |
Record No:87
|
| DB_ACCESS_NUMBER | PPIM1182 | | CID | 11471374 | | CHEMBL_ID | CHEMBL135650 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 276.24 | | XLogP3-AA | 0.5 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 3 | | Complexity | 643 | | Topological Polar Surface Area (A^2) | 104 | | Heavy Atom Count | 20 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 13678404 | | Protein-Protein Interaction Modulator SVM score | 0.79052109 | | Predicted Log 10(IC50) values | 5.1275787 | | 2D Structure |  |
Record No:88
|
| DB_ACCESS_NUMBER | PPIM1183 | | CID | 222032 | | CHEMBL_ID | CHEMBL135934 | | NSC_ID | NSC7233 | | PDB_CODE | | | Molecular Weight (g/mol) | 614.29 | | XLogP3-AA | 9.4 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 2 | | Rotatable Bond Count | 0 | | Complexity | 946 | | Topological Polar Surface Area (A^2) | 34.1 | | Heavy Atom Count | 38 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 11728179 | | Protein-Protein Interaction Modulator SVM score | 0.64343761 | | Predicted Log 10(IC50) values | 4.259113 | | 2D Structure |  |
Record No:89
|
| DB_ACCESS_NUMBER | PPIM1184 | | CID | 259163 | | CHEMBL_ID | CHEMBL136016 | | NSC_ID | NSC88837 | | PDB_CODE | | | Molecular Weight (g/mol) | 270.33 | | XLogP3-AA | 2.5 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 0 | | Complexity | 332 | | Topological Polar Surface Area (A^2) | 24.9 | | Heavy Atom Count | 20 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 11728179 | | Protein-Protein Interaction Modulator SVM score | -0.98349237 | | Predicted Log 10(IC50) values | 5.3067823 | | 2D Structure |  |
Record No:90
|
| DB_ACCESS_NUMBER | PPIM1185 | | CID | 359889 | | CHEMBL_ID | CHEMBL136866 | | NSC_ID | NSC621504 | | PDB_CODE | | | Molecular Weight (g/mol) | 338.38 | | XLogP3-AA | 2.4 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 1 | | Complexity | 569 | | Topological Polar Surface Area (A^2) | 117 | | Heavy Atom Count | 24 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 11728179 | | Protein-Protein Interaction Modulator SVM score | 0.48376282 | | Predicted Log 10(IC50) values | 5.0217565 | | 2D Structure |  |
Record No:91
|
| DB_ACCESS_NUMBER | PPIM1186 | | CID | 5354980 | | CHEMBL_ID | CHEMBL136987 | | NSC_ID | NSC23126 | | PDB_CODE | | | Molecular Weight (g/mol) | 488.49 | | XLogP3-AA | 7.3 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 0 | | Complexity | 942 | | Topological Polar Surface Area (A^2) | 74.6 | | Heavy Atom Count | 38 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 11728179 | | Protein-Protein Interaction Modulator SVM score | 1.0693084 | | Predicted Log 10(IC50) values | 4.5191705 | | 2D Structure |  |
Record No:92
|
| DB_ACCESS_NUMBER | PPIM1187 | | CID | 44357034 | | CHEMBL_ID | CHEMBL137135 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 411.25 | | XLogP3-AA | 2.6 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 7 | | Complexity | 548 | | Topological Polar Surface Area (A^2) | 112 | | Heavy Atom Count | 25 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 11728179 | | Protein-Protein Interaction Modulator SVM score | 1.1461068 | | Predicted Log 10(IC50) values | 4.9013509 | | 2D Structure |  |
Record No:93
|
| DB_ACCESS_NUMBER | PPIM1188 | | CID | 190267 | | CHEMBL_ID | CHEMBL137177 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 198.26 | | XLogP3-AA | 1.7 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 0 | | Rotatable Bond Count | 0 | | Complexity | 195 | | Topological Polar Surface Area (A^2) | 7.8 | | Heavy Atom Count | 15 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 11728179 | | Protein-Protein Interaction Modulator SVM score | -1.0102095 | | Predicted Log 10(IC50) values | 5.4353624 | | 2D Structure |  |
Record No:94
|
| DB_ACCESS_NUMBER | PPIM1189 | | CID | 384654 | | CHEMBL_ID | CHEMBL137215 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 367.45 | | XLogP3-AA | 3.9 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 8 | | Complexity | 470 | | Topological Polar Surface Area (A^2) | 86 | | Heavy Atom Count | 27 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 11728179 | | Protein-Protein Interaction Modulator SVM score | 0.19894685 | | Predicted Log 10(IC50) values | 4.8859652 | | 2D Structure |  |
Record No:95
|
| DB_ACCESS_NUMBER | PPIM1190 | | CID | 54710996 | | CHEMBL_ID | CHEMBL137246 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 415.53 | | XLogP3-AA | 6.3 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 3 | | Complexity | 616 | | Topological Polar Surface Area (A^2) | 161 | | Heavy Atom Count | 26 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 11728179 | | Protein-Protein Interaction Modulator SVM score | 1.0003017 | | Predicted Log 10(IC50) values | 4.8795999 | | 2D Structure |  |
Record No:96
|
| DB_ACCESS_NUMBER | PPIM1191 | | CID | 80733 | | CHEMBL_ID | CHEMBL137267 | | NSC_ID | NSC51535 | | PDB_CODE | | | Molecular Weight (g/mol) | 546.49 | | XLogP3-AA | 7.7 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 0 | | Complexity | 1120 | | Topological Polar Surface Area (A^2) | 126 | | Heavy Atom Count | 42 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | TSHR, TP53, SMN2, SMAD3, RGS12, PTGER2, PDE4B, MAPT, NR3C1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 11728179 | | Protein-Protein Interaction Modulator SVM score | 0.94962567 | | Predicted Log 10(IC50) values | 4.8305181 | | 2D Structure |  |
Record No:97
|
| DB_ACCESS_NUMBER | PPIM1192 | | CID | 5134605 | | CHEMBL_ID | CHEMBL137306 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 282.34 | | XLogP3-AA | 6 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 0 | | Rotatable Bond Count | 0 | | Complexity | 371 | | Topological Polar Surface Area (A^2) | 8.2 | | Heavy Atom Count | 22 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 11728179 | | Protein-Protein Interaction Modulator SVM score | -0.97359739 | | Predicted Log 10(IC50) values | 5.3707559 | | 2D Structure |  |
Record No:98
|
| DB_ACCESS_NUMBER | PPIM1193 | | CID | 68059 | | CHEMBL_ID | CHEMBL137369 | | NSC_ID | NSC16091 | | PDB_CODE | | | Molecular Weight (g/mol) | 408.41 | | XLogP3-AA | 5.4 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 0 | | Complexity | 773 | | Topological Polar Surface Area (A^2) | 59.9 | | Heavy Atom Count | 32 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 11728179 | | Protein-Protein Interaction Modulator SVM score | 0.85124392 | | Predicted Log 10(IC50) values | 4.6997622 | | 2D Structure |  |
Record No:99
|
| DB_ACCESS_NUMBER | PPIM1194 | | CID | 333496 | | CHEMBL_ID | CHEMBL137528 | | NSC_ID | NSC334712 | | PDB_CODE | | | Molecular Weight (g/mol) | 477.47 | | XLogP3-AA | 5.5 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 0 | | Complexity | 1060 | | Topological Polar Surface Area (A^2) | 72.3 | | Heavy Atom Count | 37 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 11728179 | | Protein-Protein Interaction Modulator SVM score | 0.90355167 | | Predicted Log 10(IC50) values | 4.3369773 | | 2D Structure |  |
Record No:100
|
| DB_ACCESS_NUMBER | PPIM1195 | | CID | 6154216 | | CHEMBL_ID | CHEMBL137543 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 260.32 | | XLogP3-AA | 4.8 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 1 | | Rotatable Bond Count | 1 | | Complexity | 339 | | Topological Polar Surface Area (A^2) | 32.8 | | Heavy Atom Count | 20 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 11728179 | | Protein-Protein Interaction Modulator SVM score | -0.98085749 | | Predicted Log 10(IC50) values | 5.353857 | | 2D Structure |  |
Record No:101
|
| DB_ACCESS_NUMBER | PPIM1196 | | CID | 425223 | | CHEMBL_ID | CHEMBL137740 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 348.37 | | XLogP3-AA | 4.6 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 2 | | Complexity | 516 | | Topological Polar Surface Area (A^2) | 40.8 | | Heavy Atom Count | 26 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 11728179 | | Protein-Protein Interaction Modulator SVM score | 0.0052843423 | | Predicted Log 10(IC50) values | 5.2249158 | | 2D Structure |  |
Record No:102
|
| DB_ACCESS_NUMBER | PPIM1197 | | CID | 430552 | | CHEMBL_ID | CHEMBL137744 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 334.35 | | XLogP3-AA | 2.3 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 2 | | Complexity | 528 | | Topological Polar Surface Area (A^2) | 73.2 | | Heavy Atom Count | 25 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 11728179 | | Protein-Protein Interaction Modulator SVM score | 0.5090198 | | Predicted Log 10(IC50) values | 5.1888652 | | 2D Structure |  |
Record No:103
|
| DB_ACCESS_NUMBER | PPIM1198 | | CID | 424686 | | CHEMBL_ID | CHEMBL137796 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 290.34 | | XLogP3-AA | 5.3 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 2 | | Rotatable Bond Count | 2 | | Complexity | 388 | | Topological Polar Surface Area (A^2) | 22.6 | | Heavy Atom Count | 22 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 11728179 | | Protein-Protein Interaction Modulator SVM score | -1.0292759 | | Predicted Log 10(IC50) values | 5.317536 | | 2D Structure |  |
Record No:104
|
| DB_ACCESS_NUMBER | PPIM1199 | | CID | 44357268 | | CHEMBL_ID | CHEMBL1180673 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 254.26 | | XLogP3-AA | 3 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 1 | | Complexity | 502 | | Topological Polar Surface Area (A^2) | 66.5 | | Heavy Atom Count | 19 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 10400 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 11728179 | | Protein-Protein Interaction Modulator SVM score | -1.1879287 | | Predicted Log 10(IC50) values | 5.5276836 | | 2D Structure |  |
Record No:105
|
| DB_ACCESS_NUMBER | PPIM1200 | | CID | 2966040 | | CHEMBL_ID | CHEMBL1468800 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 435.86 | | XLogP3-AA | 4.5 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 7 | | Complexity | 597 | | Topological Polar Surface Area (A^2) | 105 | | Heavy Atom Count | 31 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1742 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23993674 | | Protein-Protein Interaction Modulator SVM score | 0.74332683 | | Predicted Log 10(IC50) values | 4.9386365 | | 2D Structure |  |
Record No:106
|
| DB_ACCESS_NUMBER | PPIM1201 | | CID | 819258 | | CHEMBL_ID | CHEMBL1612421 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 247.08 | | XLogP3-AA | 4.1 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 1 | | Complexity | 249 | | Topological Polar Surface Area (A^2) | 65.5 | | Heavy Atom Count | 14 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | YWHAZ,WRN, WEE1, vpr, VMA11, Dusp6, S1PR3, PTPN7, PPARG | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23244564 | | Protein-Protein Interaction Modulator SVM score | -1.0030728 | | Predicted Log 10(IC50) values | 5.1509669 | | 2D Structure |  |
Record No:107
|
| DB_ACCESS_NUMBER | PPIM1202 | | CID | 445154 | | CHEMBL_ID | CHEMBL165 | | NSC_ID | NSC327430 | | PDB_CODE | | | Molecular Weight (g/mol) | 228.24 | | XLogP3-AA | 3.1 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 2 | | Complexity | 246 | | Topological Polar Surface Area (A^2) | 60.7 | | Heavy Atom Count | 17 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 0.0225 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (FDA approved clinically passed drug) | | Off Targets | YWHAZ,YWHAG, yopH, WRN, WEE1, VMA11, VIPR1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20441222 | | Protein-Protein Interaction Modulator SVM score | -1.0021799 | | Predicted Log 10(IC50) values | 5.2514503 | | 2D Structure |  |
Record No:108
|
| DB_ACCESS_NUMBER | PPIM1203 | | CID | 42613557 | | CHEMBL_ID | CHEMBL1672068 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 336.35 | | XLogP3-AA | 4.3 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 2 | | Complexity | 735 | | Topological Polar Surface Area (A^2) | 62.4 | | Heavy Atom Count | 26 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21684048 | | Protein-Protein Interaction Modulator SVM score | 0.97081102 | | Predicted Log 10(IC50) values | 4.9438136 | | 2D Structure |  |
Record No:109
|
| DB_ACCESS_NUMBER | PPIM1204 | | CID | 51002999 | | CHEMBL_ID | CHEMBL1672069 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 398.42 | | XLogP3-AA | 5.6 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 3 | | Complexity | 850 | | Topological Polar Surface Area (A^2) | 62.4 | | Heavy Atom Count | 31 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21684048 | | Protein-Protein Interaction Modulator SVM score | 1.2298585 | | Predicted Log 10(IC50) values | 4.5547043 | | 2D Structure |  |
Record No:110
|
| DB_ACCESS_NUMBER | PPIM1205 | | CID | 51003000 | | CHEMBL_ID | CHEMBL1672070 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 352.34 | | XLogP3-AA | 3.9 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 3 | | Complexity | 753 | | Topological Polar Surface Area (A^2) | 71.7 | | Heavy Atom Count | 27 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1900 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21684048 | | Protein-Protein Interaction Modulator SVM score | 0.99939437 | | Predicted Log 10(IC50) values | 4.8605559 | | 2D Structure |  |
Record No:111
|
| DB_ACCESS_NUMBER | PPIM1206 | | CID | 51003001 | | CHEMBL_ID | CHEMBL1672071 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 364.40 | | XLogP3-AA | 5.1 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 3 | | Complexity | 778 | | Topological Polar Surface Area (A^2) | 62.4 | | Heavy Atom Count | 28 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 321 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21684048 | | Protein-Protein Interaction Modulator SVM score | 1.3715835 | | Predicted Log 10(IC50) values | 4.7725886 | | 2D Structure |  |
Record No:112
|
| DB_ACCESS_NUMBER | PPIM1207 | | CID | 51003061 | | CHEMBL_ID | CHEMBL1672077 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 368.41 | | XLogP3-AA | 4.5 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 3 | | Complexity | 756 | | Topological Polar Surface Area (A^2) | 87.8 | | Heavy Atom Count | 27 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 388 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23206987 | | Protein-Protein Interaction Modulator SVM score | 0.5127904 | | Predicted Log 10(IC50) values | 4.8310514 | | 2D Structure |  |
Record No:113
|
| DB_ACCESS_NUMBER | PPIM1208 | | CID | 51003064 | | CHEMBL_ID | CHEMBL1672080 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 408.51 | | XLogP3-AA | 6.7 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 4 | | Complexity | 838 | | Topological Polar Surface Area (A^2) | 78.5 | | Heavy Atom Count | 30 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 342 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21235240 | | Protein-Protein Interaction Modulator SVM score | 0.9996282 | | Predicted Log 10(IC50) values | 4.6234612 | | 2D Structure |  |
Record No:114
|
| DB_ACCESS_NUMBER | PPIM1209 | | CID | 51003124 | | CHEMBL_ID | CHEMBL1672081 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 417.28 | | XLogP3-AA | 5.2 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 2 | | Complexity | 742 | | Topological Polar Surface Area (A^2) | 78.5 | | Heavy Atom Count | 26 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 90 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21235240 | | Protein-Protein Interaction Modulator SVM score | 0.20311514 | | Predicted Log 10(IC50) values | 4.7899005 | | 2D Structure |  |
Record No:115
|
| DB_ACCESS_NUMBER | PPIM1210 | | CID | 51003123 | | CHEMBL_ID | CHEMBL1672082 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 353.39 | | XLogP3-AA | 3.8 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 2 | | Complexity | 740 | | Topological Polar Surface Area (A^2) | 105 | | Heavy Atom Count | 26 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 5 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23206987 | | Protein-Protein Interaction Modulator SVM score | 0.063049974 | | Predicted Log 10(IC50) values | 4.8576597 | | 2D Structure |  |
Record No:116
|
| DB_ACCESS_NUMBER | PPIM1211 | | CID | 51346831 | | CHEMBL_ID | CHEMBL1683276 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 360.46 | | XLogP3-AA | 3.5 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 5 | | Complexity | 426 | | Topological Polar Surface Area (A^2) | 52.5 | | Heavy Atom Count | 27 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | WRN, vpr, UHRF1, UBE2M, TRA, TNFRSF10B, TDP2, TDP1, tcdB | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21300543 | | Protein-Protein Interaction Modulator SVM score | -0.9089204 | | Predicted Log 10(IC50) values | 4.8881985 | | 2D Structure |  |
Record No:117
|
| DB_ACCESS_NUMBER | PPIM1212 | | CID | 51346830 | | CHEMBL_ID | CHEMBL1683280 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 410.52 | | XLogP3-AA | 3.8 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 6 | | Complexity | 522 | | Topological Polar Surface Area (A^2) | 60.9 | | Heavy Atom Count | 31 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21300543 | | Protein-Protein Interaction Modulator SVM score | 0.29196591 | | Predicted Log 10(IC50) values | 4.9262306 | | 2D Structure |  |
Record No:118
|
| DB_ACCESS_NUMBER | PPIM1213 | | CID | 51346837 | | CHEMBL_ID | CHEMBL1683285 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 393.91 | | XLogP3-AA | 3.8 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 5 | | Complexity | 456 | | Topological Polar Surface Area (A^2) | 58.3 | | Heavy Atom Count | 28 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21300543 | | Protein-Protein Interaction Modulator SVM score | -0.36862878 | | Predicted Log 10(IC50) values | 4.803539 | | 2D Structure |  |
Record No:119
|
| DB_ACCESS_NUMBER | PPIM1214 | | CID | 24798804 | | CHEMBL_ID | CHEMBL1689139 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 837.45 | | XLogP3-AA | 9.1 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 12 | | Rotatable Bond Count | 15 | | Complexity | 1370 | | Topological Polar Surface Area (A^2) | 173 | | Heavy Atom Count | 58 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 3 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21366295 | | Protein-Protein Interaction Modulator SVM score | 1.3191929 | | Predicted Log 10(IC50) values | 1.9333569 | | 2D Structure |  |
Record No:120
|
| DB_ACCESS_NUMBER | PPIM1215 | | CID | 51354614 | | CHEMBL_ID | CHEMBL1689140 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 879.49 | | XLogP3-AA | 8.7 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 13 | | Rotatable Bond Count | 15 | | Complexity | 1450 | | Topological Polar Surface Area (A^2) | 182 | | Heavy Atom Count | 61 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 21 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21366295 | | Protein-Protein Interaction Modulator SVM score | 1.1346066 | | Predicted Log 10(IC50) values | 1.4348362 | | 2D Structure |  |
Record No:121
|
| DB_ACCESS_NUMBER | PPIM1216 | | CID | 51354615 | | CHEMBL_ID | CHEMBL1689141 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 924.51 | | XLogP3-AA | 9.7 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 15 | | Rotatable Bond Count | 16 | | Complexity | 1600 | | Topological Polar Surface Area (A^2) | 170 | | Heavy Atom Count | 62 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 6 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21366295 | | Protein-Protein Interaction Modulator SVM score | 1.1447685 | | Predicted Log 10(IC50) values | 1.4600621 | | 2D Structure |  |
Record No:122
|
| DB_ACCESS_NUMBER | PPIM1217 | | CID | 51354616 | | CHEMBL_ID | CHEMBL1689142 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 966.55 | | XLogP3-AA | 9.4 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 16 | | Rotatable Bond Count | 16 | | Complexity | 1690 | | Topological Polar Surface Area (A^2) | 179 | | Heavy Atom Count | 65 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 16 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21366295 | | Protein-Protein Interaction Modulator SVM score | 1.0001557 | | Predicted Log 10(IC50) values | 1.1491452 | | 2D Structure |  |
Record No:123
|
| DB_ACCESS_NUMBER | PPIM1218 | | CID | 51354902 | | CHEMBL_ID | CHEMBL1689143 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 869.54 | | XLogP3-AA | 9.4 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 12 | | Rotatable Bond Count | 15 | | Complexity | 1520 | | Topological Polar Surface Area (A^2) | 173 | | Heavy Atom Count | 60 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 3 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21366295 | | Protein-Protein Interaction Modulator SVM score | 1.1610967 | | Predicted Log 10(IC50) values | 1.9710909 | | 2D Structure |  |
Record No:124
|
| DB_ACCESS_NUMBER | PPIM1219 | | CID | 51354903 | | CHEMBL_ID | CHEMBL1689144 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 911.57 | | XLogP3-AA | 9 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 13 | | Rotatable Bond Count | 15 | | Complexity | 1600 | | Topological Polar Surface Area (A^2) | 182 | | Heavy Atom Count | 63 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 20 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21366295 | | Protein-Protein Interaction Modulator SVM score | 1.1974503 | | Predicted Log 10(IC50) values | 1.4280403 | | 2D Structure |  |
Record No:125
|
| DB_ACCESS_NUMBER | PPIM1220 | | CID | 51354904 | | CHEMBL_ID | CHEMBL1689145 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 956.6 | | XLogP3-AA | 10 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 15 | | Rotatable Bond Count | 16 | | Complexity | 1760 | | Topological Polar Surface Area (A^2) | 170 | | Heavy Atom Count | 64 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 3 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21366295 | | Protein-Protein Interaction Modulator SVM score | 1.0404914 | | Predicted Log 10(IC50) values | 1.2158286 | | 2D Structure |  |
Record No:126
|
| DB_ACCESS_NUMBER | PPIM1221 | | CID | 51355193 | | CHEMBL_ID | CHEMBL1689146 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 998.63 | | XLogP3-AA | 9.6 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 16 | | Rotatable Bond Count | 16 | | Complexity | 1840 | | Topological Polar Surface Area (A^2) | 179 | | Heavy Atom Count | 67 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 29 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21366295 | | Protein-Protein Interaction Modulator SVM score | 1.0002733 | | Predicted Log 10(IC50) values | 1.362398 | | 2D Structure |  |
Record No:127
|
| DB_ACCESS_NUMBER | PPIM1222 | | CID | 44473399 | | CHEMBL_ID | CHEMBL1689147 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 575.63 | | XLogP3-AA | 6.7 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 9 | | Complexity | 921 | | Topological Polar Surface Area (A^2) | 164 | | Heavy Atom Count | 40 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 3000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21366295 | | Protein-Protein Interaction Modulator SVM score | 1.0598029 | | Predicted Log 10(IC50) values | 4.9365578 | | 2D Structure |  |
Record No:128
|
| DB_ACCESS_NUMBER | PPIM1223 | | CID | 51351492 | | CHEMBL_ID | CHEMBL1760195 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 475.30 | | XLogP3-AA | 4 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 4 | | Complexity | 618 | | Topological Polar Surface Area (A^2) | 93.2 | | Heavy Atom Count | 31 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22386982 | | Protein-Protein Interaction Modulator SVM score | 0.63626121 | | Predicted Log 10(IC50) values | 4.8952717 | | 2D Structure |  |
Record No:129
|
| DB_ACCESS_NUMBER | PPIM1224 | | CID | 95696 | | CHEMBL_ID | CHEMBL177299 | | NSC_ID | NSC30119 | | PDB_CODE | | | Molecular Weight (g/mol) | 200.61 | | XLogP3-AA | 2.8 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 3 | | Complexity | 184 | | Topological Polar Surface Area (A^2) | 46.5 | | Heavy Atom Count | 13 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23244564 | | Protein-Protein Interaction Modulator SVM score | -1.0156138 | | Predicted Log 10(IC50) values | 5.2957436 | | 2D Structure |  |
Record No:130
|
| DB_ACCESS_NUMBER | PPIM1225 | | CID | 53355697 | | CHEMBL_ID | CHEMBL1802135 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 377.44 | | XLogP3-AA | 3.4 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 4 | | Complexity | 774 | | Topological Polar Surface Area (A^2) | 71 | | Heavy Atom Count | 28 | | Defined Atom Stereocenter Count | 2 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 75000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | CDK1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22595423 | | Protein-Protein Interaction Modulator SVM score | 1.0003872 | | Predicted Log 10(IC50) values | 4.7750607 | | 2D Structure |  |
Record No:131
|
| DB_ACCESS_NUMBER | PPIM1226 | | CID | 54769782 | | CHEMBL_ID | CHEMBL1824186 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 336.35 | | XLogP3-AA | 4.3 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 2 | | Complexity | 743 | | Topological Polar Surface Area (A^2) | 62.4 | | Heavy Atom Count | 26 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21684048 | | Protein-Protein Interaction Modulator SVM score | 1.1180703 | | Predicted Log 10(IC50) values | 4.9192596 | | 2D Structure |  |
Record No:132
|
| DB_ACCESS_NUMBER | PPIM1227 | | CID | 54769781 | | CHEMBL_ID | CHEMBL1824187 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 336.35 | | XLogP3-AA | 4.3 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 2 | | Complexity | 743 | | Topological Polar Surface Area (A^2) | 62.4 | | Heavy Atom Count | 26 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21684048 | | Protein-Protein Interaction Modulator SVM score | 1.1180703 | | Predicted Log 10(IC50) values | 4.9192596 | | 2D Structure |  |
Record No:133
|
| DB_ACCESS_NUMBER | PPIM1228 | | CID | 54769783 | | CHEMBL_ID | CHEMBL1824188 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 352.34 | | XLogP3-AA | 3.9 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 3 | | Complexity | 761 | | Topological Polar Surface Area (A^2) | 71.7 | | Heavy Atom Count | 27 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 0 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21684048 | | Protein-Protein Interaction Modulator SVM score | 1.1466457 | | Predicted Log 10(IC50) values | 4.8389858 | | 2D Structure |  |
Record No:134
|
| DB_ACCESS_NUMBER | PPIM1229 | | CID | 54769992 | | CHEMBL_ID | CHEMBL1824189 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 352.34 | | XLogP3-AA | 3.9 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 3 | | Complexity | 761 | | Topological Polar Surface Area (A^2) | 71.7 | | Heavy Atom Count | 27 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 6400 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21684048 | | Protein-Protein Interaction Modulator SVM score | 1.1468839 | | Predicted Log 10(IC50) values | 4.8389981 | | 2D Structure |  |
Record No:135
|
| DB_ACCESS_NUMBER | PPIM1230 | | CID | 54578933 | | CHEMBL_ID | CHEMBL1824190 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 378.43 | | XLogP3-AA | 5.6 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 4 | | Complexity | 795 | | Topological Polar Surface Area (A^2) | 62.4 | | Heavy Atom Count | 29 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 20 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21684048 | | Protein-Protein Interaction Modulator SVM score | 1.386389 | | Predicted Log 10(IC50) values | 4.7070751 | | 2D Structure |  |
Record No:136
|
| DB_ACCESS_NUMBER | PPIM1231 | | CID | 737325 | | CHEMBL_ID | CHEMBL1824799 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 205.25 | | XLogP3-AA | 2.4 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 2 | | Complexity | 224 | | Topological Polar Surface Area (A^2) | 40.5 | | Heavy Atom Count | 15 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | Galr2, S1PR1, NOX1, PPME1, NOTCH1, OPRK1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21797225 | | Protein-Protein Interaction Modulator SVM score | -1.0072056 | | Predicted Log 10(IC50) values | 5.3805314 | | 2D Structure |  |
Record No:137
|
| DB_ACCESS_NUMBER | PPIM1232 | | CID | 53473573 | | CHEMBL_ID | CHEMBL1824800 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 443.51 | | XLogP3-AA | 5.4 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 7 | | Complexity | 675 | | Topological Polar Surface Area (A^2) | 80.8 | | Heavy Atom Count | 32 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 16670 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21797225 | | Protein-Protein Interaction Modulator SVM score | 0.82822803 | | Predicted Log 10(IC50) values | 4.8686791 | | 2D Structure |  |
Record No:138
|
| DB_ACCESS_NUMBER | PPIM1233 | | CID | 53473574 | | CHEMBL_ID | CHEMBL1824801 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 443.51 | | XLogP3-AA | 5.6 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 7 | | Complexity | 683 | | Topological Polar Surface Area (A^2) | 80.8 | | Heavy Atom Count | 32 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 15080 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21797225 | | Protein-Protein Interaction Modulator SVM score | 0.844847 | | Predicted Log 10(IC50) values | 4.8552295 | | 2D Structure |  |
Record No:139
|
| DB_ACCESS_NUMBER | PPIM1234 | | CID | 53473660 | | CHEMBL_ID | CHEMBL1824802 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 443.51 | | XLogP3-AA | 5.4 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 7 | | Complexity | 683 | | Topological Polar Surface Area (A^2) | 80.8 | | Heavy Atom Count | 32 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 42720 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21797225 | | Protein-Protein Interaction Modulator SVM score | 0.84148311 | | Predicted Log 10(IC50) values | 4.8551695 | | 2D Structure |  |
Record No:140
|
| DB_ACCESS_NUMBER | PPIM1235 | | CID | 53473132 | | CHEMBL_ID | CHEMBL1824803 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 461.50 | | XLogP3-AA | 5.5 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 7 | | Complexity | 709 | | Topological Polar Surface Area (A^2) | 80.8 | | Heavy Atom Count | 33 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 9370 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21797225 | | Protein-Protein Interaction Modulator SVM score | 1.1223 | | Predicted Log 10(IC50) values | 4.7719346 | | 2D Structure |  |
Record No:141
|
| DB_ACCESS_NUMBER | PPIM1236 | | CID | 53473133 | | CHEMBL_ID | CHEMBL1824804 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 477.95 | | XLogP3-AA | 6 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 7 | | Complexity | 709 | | Topological Polar Surface Area (A^2) | 80.8 | | Heavy Atom Count | 33 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 3790 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21797225 | | Protein-Protein Interaction Modulator SVM score | 1.3145532 | | Predicted Log 10(IC50) values | 4.7340613 | | 2D Structure |  |
Record No:142
|
| DB_ACCESS_NUMBER | PPIM1237 | | CID | 53473224 | | CHEMBL_ID | CHEMBL1824805 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 512.40 | | XLogP3-AA | 6.7 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 7 | | Complexity | 741 | | Topological Polar Surface Area (A^2) | 80.8 | | Heavy Atom Count | 34 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 2510 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21797225 | | Protein-Protein Interaction Modulator SVM score | 1.0851761 | | Predicted Log 10(IC50) values | 4.5761721 | | 2D Structure |  |
Record No:143
|
| DB_ACCESS_NUMBER | PPIM1238 | | CID | 53473225 | | CHEMBL_ID | CHEMBL1824806 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 429.49 | | XLogP3-AA | 5.6 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 6 | | Complexity | 660 | | Topological Polar Surface Area (A^2) | 80.8 | | Heavy Atom Count | 31 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 3560 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21797225 | | Protein-Protein Interaction Modulator SVM score | 0.39603609 | | Predicted Log 10(IC50) values | 4.91774 | | 2D Structure |  |
Record No:144
|
| DB_ACCESS_NUMBER | PPIM1239 | | CID | 53473226 | | CHEMBL_ID | CHEMBL1824807 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 447.48 | | XLogP3-AA | 5.6 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 6 | | Complexity | 694 | | Topological Polar Surface Area (A^2) | 80.8 | | Heavy Atom Count | 32 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 17790 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21797225 | | Protein-Protein Interaction Modulator SVM score | 0.91400962 | | Predicted Log 10(IC50) values | 4.8296232 | | 2D Structure |  |
Record No:145
|
| DB_ACCESS_NUMBER | PPIM1240 | | CID | 53473227 | | CHEMBL_ID | CHEMBL1824808 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 498.37 | | XLogP3-AA | 6.7 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 6 | | Complexity | 726 | | Topological Polar Surface Area (A^2) | 80.8 | | Heavy Atom Count | 33 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 5080 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21797225 | | Protein-Protein Interaction Modulator SVM score | 1.2263639 | | Predicted Log 10(IC50) values | 4.6478143 | | 2D Structure |  |
Record No:146
|
| DB_ACCESS_NUMBER | PPIM1241 | | CID | 53473661 | | CHEMBL_ID | CHEMBL1824809 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 512.40 | | XLogP3-AA | 6.7 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 7 | | Complexity | 741 | | Topological Polar Surface Area (A^2) | 80.8 | | Heavy Atom Count | 34 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 3190 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21797225 | | Protein-Protein Interaction Modulator SVM score | 1.0851761 | | Predicted Log 10(IC50) values | 4.5761721 | | 2D Structure |  |
Record No:147
|
| DB_ACCESS_NUMBER | PPIM1242 | | CID | 53473228 | | CHEMBL_ID | CHEMBL1824810 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 429.49 | | XLogP3-AA | 5.6 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 6 | | Complexity | 660 | | Topological Polar Surface Area (A^2) | 80.8 | | Heavy Atom Count | 31 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1000000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21797225 | | Protein-Protein Interaction Modulator SVM score | 0.39603609 | | Predicted Log 10(IC50) values | 4.91774 | | 2D Structure |  |
Record No:148
|
| DB_ACCESS_NUMBER | PPIM1243 | | CID | 53473229 | | CHEMBL_ID | CHEMBL1824811 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 511.51 | | XLogP3-AA | 6.3 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 7 | | Complexity | 806 | | Topological Polar Surface Area (A^2) | 80.8 | | Heavy Atom Count | 36 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 6200 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21797225 | | Protein-Protein Interaction Modulator SVM score | 0.99998872 | | Predicted Log 10(IC50) values | 4.4917175 | | 2D Structure |  |
Record No:149
|
| DB_ACCESS_NUMBER | PPIM1244 | | CID | 53473314 | | CHEMBL_ID | CHEMBL1824812 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 512.40 | | XLogP3-AA | 6.7 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 7 | | Complexity | 749 | | Topological Polar Surface Area (A^2) | 80.8 | | Heavy Atom Count | 34 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 310 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21797225 | | Protein-Protein Interaction Modulator SVM score | 1.0643007 | | Predicted Log 10(IC50) values | 4.5600412 | | 2D Structure |  |
Record No:150
|
| DB_ACCESS_NUMBER | PPIM1245 | | CID | 53473662 | | CHEMBL_ID | CHEMBL1824813 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 512.40 | | XLogP3-AA | 6.7 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 7 | | Complexity | 749 | | Topological Polar Surface Area (A^2) | 80.8 | | Heavy Atom Count | 34 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 180 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21797225 | | Protein-Protein Interaction Modulator SVM score | 1.0643007 | | Predicted Log 10(IC50) values | 4.5600412 | | 2D Structure |  |
Record No:151
|
| DB_ACCESS_NUMBER | PPIM1246 | | CID | 53473315 | | CHEMBL_ID | CHEMBL1824814 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 512.40 | | XLogP3-AA | 6.7 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 7 | | Complexity | 759 | | Topological Polar Surface Area (A^2) | 80.8 | | Heavy Atom Count | 34 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 8690 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21797225 | | Protein-Protein Interaction Modulator SVM score | 1.0416468 | | Predicted Log 10(IC50) values | 4.541392 | | 2D Structure |  |
Record No:152
|
| DB_ACCESS_NUMBER | PPIM1247 | | CID | 53473316 | | CHEMBL_ID | CHEMBL1824815 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 512.40 | | XLogP3-AA | 6.7 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 7 | | Complexity | 759 | | Topological Polar Surface Area (A^2) | 80.8 | | Heavy Atom Count | 34 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 5760 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21797225 | | Protein-Protein Interaction Modulator SVM score | 1.0416468 | | Predicted Log 10(IC50) values | 4.541392 | | 2D Structure |  |
Record No:153
|
| DB_ACCESS_NUMBER | PPIM1248 | | CID | 53473317 | | CHEMBL_ID | CHEMBL1824816 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 429.49 | | XLogP3-AA | 5.6 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 6 | | Complexity | 668 | | Topological Polar Surface Area (A^2) | 80.8 | | Heavy Atom Count | 31 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 3240 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21797225 | | Protein-Protein Interaction Modulator SVM score | 0.43879718 | | Predicted Log 10(IC50) values | 4.9062031 | | 2D Structure |  |
Record No:154
|
| DB_ACCESS_NUMBER | PPIM1249 | | CID | 53473318 | | CHEMBL_ID | CHEMBL1824817 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 498.37 | | XLogP3-AA | 6.9 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 6 | | Complexity | 734 | | Topological Polar Surface Area (A^2) | 80.8 | | Heavy Atom Count | 33 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 2530 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21797225 | | Protein-Protein Interaction Modulator SVM score | 1.1847719 | | Predicted Log 10(IC50) values | 4.6308638 | | 2D Structure |  |
Record No:155
|
| DB_ACCESS_NUMBER | PPIM1250 | | CID | 53473319 | | CHEMBL_ID | CHEMBL1824818 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 499.36 | | XLogP3-AA | 6 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 6 | | Complexity | 746 | | Topological Polar Surface Area (A^2) | 93.7 | | Heavy Atom Count | 33 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 2310 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21797225 | | Protein-Protein Interaction Modulator SVM score | 1.1160196 | | Predicted Log 10(IC50) values | 4.6595636 | | 2D Structure |  |
Record No:156
|
| DB_ACCESS_NUMBER | PPIM1251 | | CID | 53473389 | | CHEMBL_ID | CHEMBL1824819 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 498.37 | | XLogP3-AA | 6.7 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 6 | | Complexity | 744 | | Topological Polar Surface Area (A^2) | 80.8 | | Heavy Atom Count | 33 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 4080 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21797225 | | Protein-Protein Interaction Modulator SVM score | 1.1273504 | | Predicted Log 10(IC50) values | 4.6105319 | | 2D Structure |  |
Record No:157
|
| DB_ACCESS_NUMBER | PPIM1252 | | CID | 53473387 | | CHEMBL_ID | CHEMBL1824820 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 498.37 | | XLogP3-AA | 6.7 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 6 | | Complexity | 744 | | Topological Polar Surface Area (A^2) | 80.8 | | Heavy Atom Count | 33 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1940 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21797225 | | Protein-Protein Interaction Modulator SVM score | 1.1273504 | | Predicted Log 10(IC50) values | 4.6105319 | | 2D Structure |  |
Record No:158
|
| DB_ACCESS_NUMBER | PPIM1253 | | CID | 53473388 | | CHEMBL_ID | CHEMBL1824821 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 498.37 | | XLogP3-AA | 6.7 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 6 | | Complexity | 744 | | Topological Polar Surface Area (A^2) | 80.8 | | Heavy Atom Count | 33 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1970 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21797225 | | Protein-Protein Interaction Modulator SVM score | 1.1273504 | | Predicted Log 10(IC50) values | 4.6105319 | | 2D Structure |  |
Record No:159
|
| DB_ACCESS_NUMBER | PPIM1254 | | CID | 53473390 | | CHEMBL_ID | CHEMBL1824822 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 489.54 | | XLogP3-AA | 5.4 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 8 | | Complexity | 769 | | Topological Polar Surface Area (A^2) | 99.3 | | Heavy Atom Count | 35 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 42590 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21797225 | | Protein-Protein Interaction Modulator SVM score | 0.93910428 | | Predicted Log 10(IC50) values | 4.6712745 | | 2D Structure |  |
Record No:160
|
| DB_ACCESS_NUMBER | PPIM1255 | | CID | 53473391 | | CHEMBL_ID | CHEMBL1824823 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 456.33 | | XLogP3-AA | 6.5 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 4 | | Complexity | 710 | | Topological Polar Surface Area (A^2) | 71.6 | | Heavy Atom Count | 30 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 10870 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21797225 | | Protein-Protein Interaction Modulator SVM score | 0.93517978 | | Predicted Log 10(IC50) values | 4.7571718 | | 2D Structure |  |
Record No:161
|
| DB_ACCESS_NUMBER | PPIM1256 | | CID | 53473392 | | CHEMBL_ID | CHEMBL1824824 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 478.38 | | XLogP3-AA | 6.4 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 8 | | Complexity | 676 | | Topological Polar Surface Area (A^2) | 80.8 | | Heavy Atom Count | 31 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 12110 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21797225 | | Protein-Protein Interaction Modulator SVM score | 1.3273181 | | Predicted Log 10(IC50) values | 4.8017948 | | 2D Structure |  |
Record No:162
|
| DB_ACCESS_NUMBER | PPIM1257 | | CID | 53473478 | | CHEMBL_ID | CHEMBL1824825 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 512.40 | | XLogP3-AA | 6.7 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 7 | | Complexity | 759 | | Topological Polar Surface Area (A^2) | 80.8 | | Heavy Atom Count | 34 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 2960 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21797225 | | Protein-Protein Interaction Modulator SVM score | 1.0416468 | | Predicted Log 10(IC50) values | 4.541392 | | 2D Structure |  |
Record No:163
|
| DB_ACCESS_NUMBER | PPIM1258 | | CID | 53473479 | | CHEMBL_ID | CHEMBL1824826 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 518.44 | | XLogP3-AA | 7.5 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 7 | | Complexity | 759 | | Topological Polar Surface Area (A^2) | 80.8 | | Heavy Atom Count | 34 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 160 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21797225 | | Protein-Protein Interaction Modulator SVM score | 0.99910376 | | Predicted Log 10(IC50) values | 4.5229025 | | 2D Structure |  |
Record No:164
|
| DB_ACCESS_NUMBER | PPIM1259 | | CID | 53473480 | | CHEMBL_ID | CHEMBL1824827 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 528.4 | | XLogP3-AA | 6.7 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 7 | | Complexity | 798 | | Topological Polar Surface Area (A^2) | 90.1 | | Heavy Atom Count | 35 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 3760 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21797225 | | Protein-Protein Interaction Modulator SVM score | 0.99364606 | | Predicted Log 10(IC50) values | 4.4919927 | | 2D Structure |  |
Record No:165
|
| DB_ACCESS_NUMBER | PPIM1260 | | CID | 53473481 | | CHEMBL_ID | CHEMBL1824828 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 557.82 | | XLogP3-AA | 7.1 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 6 | | Complexity | 912 | | Topological Polar Surface Area (A^2) | 105 | | Heavy Atom Count | 36 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 2700 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21797225 | | Protein-Protein Interaction Modulator SVM score | 0.91648151 | | Predicted Log 10(IC50) values | 4.6347382 | | 2D Structure |  |
Record No:166
|
| DB_ACCESS_NUMBER | PPIM1261 | | CID | 53473482 | | CHEMBL_ID | CHEMBL1824829 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 577.81 | | XLogP3-AA | 7.2 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 6 | | Complexity | 905 | | Topological Polar Surface Area (A^2) | 127 | | Heavy Atom Count | 37 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 2000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21797225 | | Protein-Protein Interaction Modulator SVM score | 0.99998298 | | Predicted Log 10(IC50) values | 4.6933553 | | 2D Structure |  |
Record No:167
|
| DB_ACCESS_NUMBER | PPIM1262 | | CID | 53473570 | | CHEMBL_ID | CHEMBL1824830 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 634.37 | | XLogP3-AA | 8.5 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 6 | | Complexity | 977 | | Topological Polar Surface Area (A^2) | 80.8 | | Heavy Atom Count | 41 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 2940 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21797225 | | Protein-Protein Interaction Modulator SVM score | 0.89339492 | | Predicted Log 10(IC50) values | 4.6326048 | | 2D Structure |  |
Record No:168
|
| DB_ACCESS_NUMBER | PPIM1263 | | CID | 53473571 | | CHEMBL_ID | CHEMBL1824831 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 516.36 | | XLogP3-AA | 6.8 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 6 | | Complexity | 778 | | Topological Polar Surface Area (A^2) | 80.8 | | Heavy Atom Count | 34 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 2870 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21797225 | | Protein-Protein Interaction Modulator SVM score | 0.97784926 | | Predicted Log 10(IC50) values | 4.5014264 | | 2D Structure |  |
Record No:169
|
| DB_ACCESS_NUMBER | PPIM1264 | | CID | 53473572 | | CHEMBL_ID | CHEMBL1824832 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 542.42 | | XLogP3-AA | 7.1 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 8 | | Complexity | 806 | | Topological Polar Surface Area (A^2) | 90.1 | | Heavy Atom Count | 36 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 86 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21797225 | | Protein-Protein Interaction Modulator SVM score | 0.96047004 | | Predicted Log 10(IC50) values | 4.4421177 | | 2D Structure |  |
Record No:170
|
| DB_ACCESS_NUMBER | PPIM1265 | | CID | 57396291 | | CHEMBL_ID | CHEMBL1914471 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 364.35 | | XLogP3-AA | 3.7 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 3 | | Complexity | 526 | | Topological Polar Surface Area (A^2) | 66.9 | | Heavy Atom Count | 27 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 2 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | PIM2, PIM1, BAD, FLT3 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21982499 | | Protein-Protein Interaction Modulator SVM score | 0.79998577 | | Predicted Log 10(IC50) values | 5.0907651 | | 2D Structure |  |
Record No:171
|
| DB_ACCESS_NUMBER | PPIM1266 | | CID | 44222958 | | CHEMBL_ID | CHEMBL1915438 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 372.81 | | XLogP3-AA | 4.6 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 3 | | Complexity | 507 | | Topological Polar Surface Area (A^2) | 79.4 | | Heavy Atom Count | 27 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MAP2K7, PLK2, RPS6KB1, MAPK1, ERBB4 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21982499 | | Protein-Protein Interaction Modulator SVM score | 1.0544894 | | Predicted Log 10(IC50) values | 4.9830332 | | 2D Structure |  |
Record No:172
|
| DB_ACCESS_NUMBER | PPIM1267 | | CID | 44222965 | | CHEMBL_ID | CHEMBL1915442 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 356.36 | | XLogP3-AA | 4.1 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 3 | | Complexity | 507 | | Topological Polar Surface Area (A^2) | 79.4 | | Heavy Atom Count | 27 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 3 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | PIM2, PIM1, BAD, FLT3 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21982499 | | Protein-Protein Interaction Modulator SVM score | 0.85547065 | | Predicted Log 10(IC50) values | 5.0440266 | | 2D Structure |  |
Record No:173
|
| DB_ACCESS_NUMBER | PPIM1268 | | CID | 57393823 | | CHEMBL_ID | CHEMBL1915445 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 388.81 | | XLogP3-AA | 1.7 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 1 | | Complexity | 1150 | | Topological Polar Surface Area (A^2) | 90.2 | | Heavy Atom Count | 28 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 2 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | PIM2, PIM1, BAD, FLT3 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21982499 | | Protein-Protein Interaction Modulator SVM score | 0.99955426 | | Predicted Log 10(IC50) values | 3.2841558 | | 2D Structure |  |
Record No:174
|
| DB_ACCESS_NUMBER | PPIM1269 | | CID | 44187007 | | CHEMBL_ID | CHEMBL1915448 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 501.97 | | XLogP3-AA | 4.2 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 7 | | Complexity | 701 | | Topological Polar Surface Area (A^2) | 101 | | Heavy Atom Count | 36 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 2 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | PIM2, PIM1, BAD, FLT3 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21982499 | | Protein-Protein Interaction Modulator SVM score | 1.419289 | | Predicted Log 10(IC50) values | 4.7671961 | | 2D Structure |  |
Record No:175
|
| DB_ACCESS_NUMBER | PPIM1270 | | CID | 44222970 | | CHEMBL_ID | CHEMBL1915449 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 470.96 | | XLogP3-AA | 4.5 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 4 | | Complexity | 675 | | Topological Polar Surface Area (A^2) | 85.9 | | Heavy Atom Count | 34 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 2 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | PIM2, PIM1, BAD, FLT3 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21982499 | | Protein-Protein Interaction Modulator SVM score | 1.3565875 | | Predicted Log 10(IC50) values | 4.828352 | | 2D Structure |  |
Record No:176
|
| DB_ACCESS_NUMBER | PPIM1271 | | CID | 57397435 | | CHEMBL_ID | CHEMBL1915633 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 402.84 | | XLogP3-AA | 4.6 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 4 | | Complexity | 555 | | Topological Polar Surface Area (A^2) | 88.6 | | Heavy Atom Count | 29 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | | | Off Targets | PIM2, PIM1, BAD, FLT3 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21982499 | | Protein-Protein Interaction Modulator SVM score | 0.78987603 | | Predicted Log 10(IC50) values | 4.9662018 | | 2D Structure |  |
Record No:177
|
| DB_ACCESS_NUMBER | PPIM1272 | | CID | 57400854 | | CHEMBL_ID | CHEMBL1915636 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 374.35 | | XLogP3-AA | 4.2 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 3 | | Complexity | 529 | | Topological Polar Surface Area (A^2) | 79.4 | | Heavy Atom Count | 28 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | PIM2, PIM1, BAD, FLT3 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21982499 | | Protein-Protein Interaction Modulator SVM score | 1.1041079 | | Predicted Log 10(IC50) values | 5.0234915 | | 2D Structure |  |
Record No:178
|
| DB_ACCESS_NUMBER | PPIM1273 | | CID | 44222969 | | CHEMBL_ID | CHEMBL1915641 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 469.52 | | XLogP3-AA | 4.6 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 7 | | Complexity | 682 | | Topological Polar Surface Area (A^2) | 91.8 | | Heavy Atom Count | 35 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 4 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | PIM2, PIM1, BAD, FLT3 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21982499 | | Protein-Protein Interaction Modulator SVM score | 1.4489867 | | Predicted Log 10(IC50) values | 4.8337221 | | 2D Structure |  |
Record No:179
|
| DB_ACCESS_NUMBER | PPIM1274 | | CID | 57392126 | | CHEMBL_ID | CHEMBL1915644 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 362.81 | | XLogP3-AA | 4.2 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 3 | | Complexity | 504 | | Topological Polar Surface Area (A^2) | 66.9 | | Heavy Atom Count | 26 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | PIM2, PIM1, BAD, FLT3 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21982499 | | Protein-Protein Interaction Modulator SVM score | 0.70054891 | | Predicted Log 10(IC50) values | 5.0532005 | | 2D Structure |  |
Record No:180
|
| DB_ACCESS_NUMBER | PPIM1275 | | CID | 57393892 | | CHEMBL_ID | CHEMBL1915645 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 392.84 | | XLogP3-AA | 4.1 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 4 | | Complexity | 551 | | Topological Polar Surface Area (A^2) | 76.1 | | Heavy Atom Count | 28 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 5 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | PIM2, PIM1, BAD, FLT3 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21982499 | | Protein-Protein Interaction Modulator SVM score | 0.6008859 | | Predicted Log 10(IC50) values | 5.0103044 | | 2D Structure |  |
Record No:181
|
| DB_ACCESS_NUMBER | PPIM1276 | | CID | 57392127 | | CHEMBL_ID | CHEMBL1915646 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 376.84 | | XLogP3-AA | 4.5 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 4 | | Complexity | 518 | | Topological Polar Surface Area (A^2) | 66.9 | | Heavy Atom Count | 27 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 2 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | PIM2, PIM1, BAD, FLT3 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21982499 | | Protein-Protein Interaction Modulator SVM score | 0.8567209 | | Predicted Log 10(IC50) values | 5.0272468 | | 2D Structure |  |
Record No:182
|
| DB_ACCESS_NUMBER | PPIM1277 | | CID | 57393893 | | CHEMBL_ID | CHEMBL1915647 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 390.87 | | XLogP3-AA | 5 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 4 | | Complexity | 545 | | Topological Polar Surface Area (A^2) | 66.9 | | Heavy Atom Count | 28 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 2 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | PIM2, PIM1, BAD, FLT3 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21982499 | | Protein-Protein Interaction Modulator SVM score | 0.48560698 | | Predicted Log 10(IC50) values | 5.0263248 | | 2D Structure |  |
Record No:183
|
| DB_ACCESS_NUMBER | PPIM1278 | | CID | 57395624 | | CHEMBL_ID | CHEMBL1915648 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 404.89 | | XLogP3-AA | 5.5 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 5 | | Complexity | 559 | | Topological Polar Surface Area (A^2) | 66.9 | | Heavy Atom Count | 29 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 5 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21982499 | | Protein-Protein Interaction Modulator SVM score | 0.033092745 | | Predicted Log 10(IC50) values | 5.0017957 | | 2D Structure |  |
Record No:184
|
| DB_ACCESS_NUMBER | PPIM1279 | | CID | 57392128 | | CHEMBL_ID | CHEMBL1915650 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 346.36 | | XLogP3-AA | 3.6 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 3 | | Complexity | 504 | | Topological Polar Surface Area (A^2) | 66.9 | | Heavy Atom Count | 26 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 4 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | PIM2, PIM1, BAD, FLT3 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21982499 | | Protein-Protein Interaction Modulator SVM score | 0.43738381 | | Predicted Log 10(IC50) values | 5.1234579 | | 2D Structure |  |
Record No:185
|
| DB_ACCESS_NUMBER | PPIM1280 | | CID | 57393894 | | CHEMBL_ID | CHEMBL1915651 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 350.32 | | XLogP3-AA | 3.3 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 3 | | Complexity | 512 | | Topological Polar Surface Area (A^2) | 80.9 | | Heavy Atom Count | 26 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 4 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | PIM2, PIM1, BAD, FLT3 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21982499 | | Protein-Protein Interaction Modulator SVM score | 0.79642691 | | Predicted Log 10(IC50) values | 5.0720853 | | 2D Structure |  |
Record No:186
|
| DB_ACCESS_NUMBER | PPIM1281 | | CID | 57396359 | | CHEMBL_ID | CHEMBL1916190 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 784.91 | | XLogP3-AA | 8.1 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 13 | | Rotatable Bond Count | 14 | | Complexity | 1300 | | Topological Polar Surface Area (A^2) | 165 | | Heavy Atom Count | 54 | | Defined Atom Stereocenter Count | 2 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | McL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21807512 | | Protein-Protein Interaction Modulator SVM score | 1.2959178 | | Predicted Log 10(IC50) values | 2.9090741 | | 2D Structure |  |
Record No:187
|
| DB_ACCESS_NUMBER | PPIM1282 | | CID | 57403327 | | CHEMBL_ID | CHEMBL1916191 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 784.91 | | XLogP3-AA | 8.1 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 13 | | Rotatable Bond Count | 14 | | Complexity | 1300 | | Topological Polar Surface Area (A^2) | 165 | | Heavy Atom Count | 54 | | Defined Atom Stereocenter Count | 2 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | McL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21807512 | | Protein-Protein Interaction Modulator SVM score | 1.2959178 | | Predicted Log 10(IC50) values | 2.9090741 | | 2D Structure |  |
Record No:188
|
| DB_ACCESS_NUMBER | PPIM1283 | | CID | 57392876 | | CHEMBL_ID | CHEMBL1916192 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 798.94 | | XLogP3-AA | 8.5 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 13 | | Rotatable Bond Count | 14 | | Complexity | 1320 | | Topological Polar Surface Area (A^2) | 165 | | Heavy Atom Count | 55 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | McL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21807512 | | Protein-Protein Interaction Modulator SVM score | 1.3166219 | | Predicted Log 10(IC50) values | 2.6616576 | | 2D Structure |  |
Record No:189
|
| DB_ACCESS_NUMBER | PPIM1284 | | CID | 57392877 | | CHEMBL_ID | CHEMBL1916193 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 812.96 | | XLogP3-AA | 9.1 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 13 | | Rotatable Bond Count | 15 | | Complexity | 1350 | | Topological Polar Surface Area (A^2) | 165 | | Heavy Atom Count | 56 | | Defined Atom Stereocenter Count | 2 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | McL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21807512 | | Protein-Protein Interaction Modulator SVM score | 1.3505576 | | Predicted Log 10(IC50) values | 2.4551823 | | 2D Structure |  |
Record No:190
|
| DB_ACCESS_NUMBER | PPIM1285 | | CID | 57392878 | | CHEMBL_ID | CHEMBL1916194 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 812.96 | | XLogP3-AA | 9.1 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 13 | | Rotatable Bond Count | 15 | | Complexity | 1350 | | Topological Polar Surface Area (A^2) | 165 | | Heavy Atom Count | 56 | | Defined Atom Stereocenter Count | 2 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | McL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21807512 | | Protein-Protein Interaction Modulator SVM score | 1.3505576 | | Predicted Log 10(IC50) values | 2.4551823 | | 2D Structure |  |
Record No:191
|
| DB_ACCESS_NUMBER | PPIM1286 | | CID | 11768 | | CHEMBL_ID | CHEMBL192032 | | NSC_ID | NSC31754 | | PDB_CODE | | | Molecular Weight (g/mol) | 256.21 | | XLogP3-AA | 2.4 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 0 | | Complexity | 407 | | Topological Polar Surface Area (A^2) | 94.8 | | Heavy Atom Count | 19 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | McL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24095762 | | Protein-Protein Interaction Modulator SVM score | -1.0130874 | | Predicted Log 10(IC50) values | 5.2217347 | | 2D Structure |  |
Record No:192
|
| DB_ACCESS_NUMBER | PPIM1287 | | CID | 11556440 | | CHEMBL_ID | CHEMBL192571 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 639.83 | | XLogP3-AA | 7.2 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 12 | | Complexity | 1020 | | Topological Polar Surface Area (A^2) | 161 | | Heavy Atom Count | 44 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 360 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20925433 | | Protein-Protein Interaction Modulator SVM score | 1.2034577 | | Predicted Log 10(IC50) values | 5.0028146 | | 2D Structure |  |
Record No:193
|
| DB_ACCESS_NUMBER | PPIM1288 | | CID | 90334 | | CHEMBL_ID | CHEMBL194009 | | NSC_ID | NSC298538 | | PDB_CODE | | | Molecular Weight (g/mol) | 200.24 | | XLogP3-AA | 2 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 3 | | Complexity | 181 | | Topological Polar Surface Area (A^2) | 48.1 | | Heavy Atom Count | 15 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 100000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MAPK14, LTA4H, FKBP1A, UBE2N | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21797225 | | Protein-Protein Interaction Modulator SVM score | -1.0154966 | | Predicted Log 10(IC50) values | 5.2843329 | | 2D Structure |  |
Record No:194
|
| DB_ACCESS_NUMBER | PPIM1289 | | CID | 53235009 | | CHEMBL_ID | CHEMBL1940662 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 627.73 | | XLogP3-AA | 5.1 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 13 | | Complexity | 1050 | | Topological Polar Surface Area (A^2) | 213 | | Heavy Atom Count | 43 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22172701 | | Protein-Protein Interaction Modulator SVM score | 1.1138382 | | Predicted Log 10(IC50) values | 5.0885317 | | 2D Structure |  |
Record No:195
|
| DB_ACCESS_NUMBER | PPIM1290 | | CID | 57398377 | | CHEMBL_ID | CHEMBL1940663 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 627.73 | | XLogP3-AA | 5.1 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 13 | | Complexity | 1050 | | Topological Polar Surface Area (A^2) | 213 | | Heavy Atom Count | 43 | | Defined Atom Stereocenter Count | 2 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22172701 | | Protein-Protein Interaction Modulator SVM score | 1.1113854 | | Predicted Log 10(IC50) values | 5.0882955 | | 2D Structure |  |
Record No:196
|
| DB_ACCESS_NUMBER | PPIM1291 | | CID | 57394832 | | CHEMBL_ID | CHEMBL1940664 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 645.76 | | XLogP3-AA | 4.5 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 14 | | Complexity | 1040 | | Topological Polar Surface Area (A^2) | 238 | | Heavy Atom Count | 43 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22172701 | | Protein-Protein Interaction Modulator SVM score | 0.99976333 | | Predicted Log 10(IC50) values | 4.9929365 | | 2D Structure |  |
Record No:197
|
| DB_ACCESS_NUMBER | PPIM1292 | | CID | 53235092 | | CHEMBL_ID | CHEMBL1940665 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 661.74 | | XLogP3-AA | 5.4 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 13 | | Complexity | 1120 | | Topological Polar Surface Area (A^2) | 213 | | Heavy Atom Count | 46 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22172701 | | Protein-Protein Interaction Modulator SVM score | 0.64925917 | | Predicted Log 10(IC50) values | 4.7193336 | | 2D Structure |  |
Record No:198
|
| DB_ACCESS_NUMBER | PPIM1293 | | CID | 53235093 | | CHEMBL_ID | CHEMBL1940666 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 700.78 | | XLogP3-AA | 5.5 | | Hydrogen Bond Donor Count | 5 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 13 | | Complexity | 1250 | | Topological Polar Surface Area (A^2) | 229 | | Heavy Atom Count | 49 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22172701 | | Protein-Protein Interaction Modulator SVM score | 0.49221064 | | Predicted Log 10(IC50) values | 3.6585945 | | 2D Structure |  |
Record No:199
|
| DB_ACCESS_NUMBER | PPIM1294 | | CID | 53235008 | | CHEMBL_ID | CHEMBL1940667 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 613.70 | | XLogP3-AA | 4.8 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 12 | | Complexity | 1030 | | Topological Polar Surface Area (A^2) | 213 | | Heavy Atom Count | 42 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22172701 | | Protein-Protein Interaction Modulator SVM score | 1.1168237 | | Predicted Log 10(IC50) values | 5.1531825 | | 2D Structure |  |
Record No:200
|
| DB_ACCESS_NUMBER | PPIM1295 | | CID | 53234692 | | CHEMBL_ID | CHEMBL1940668 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 576.64 | | XLogP3-AA | 5.7 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 10 | | Complexity | 949 | | Topological Polar Surface Area (A^2) | 184 | | Heavy Atom Count | 40 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 39780 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22172701 | | Protein-Protein Interaction Modulator SVM score | 1.0000011 | | Predicted Log 10(IC50) values | 5.0810576 | | 2D Structure |  |
Record No:201
|
| DB_ACCESS_NUMBER | PPIM1296 | | CID | 53234693 | | CHEMBL_ID | CHEMBL1940669 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 594.63 | | XLogP3-AA | 5.8 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 10 | | Complexity | 993 | | Topological Polar Surface Area (A^2) | 184 | | Heavy Atom Count | 41 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 32190 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22172701 | | Protein-Protein Interaction Modulator SVM score | 1.1364317 | | Predicted Log 10(IC50) values | 5.1355185 | | 2D Structure |  |
Record No:202
|
| DB_ACCESS_NUMBER | PPIM1297 | | CID | 53234694 | | CHEMBL_ID | CHEMBL1940670 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 594.63 | | XLogP3-AA | 5.8 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 10 | | Complexity | 993 | | Topological Polar Surface Area (A^2) | 184 | | Heavy Atom Count | 41 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 39400 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22172701 | | Protein-Protein Interaction Modulator SVM score | 1.1364317 | | Predicted Log 10(IC50) values | 5.1355185 | | 2D Structure |  |
Record No:203
|
| DB_ACCESS_NUMBER | PPIM1298 | | CID | 53234695 | | CHEMBL_ID | CHEMBL1940671 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 594.63 | | XLogP3-AA | 5.8 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 10 | | Complexity | 985 | | Topological Polar Surface Area (A^2) | 184 | | Heavy Atom Count | 41 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 38580 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22172701 | | Protein-Protein Interaction Modulator SVM score | 1.1379026 | | Predicted Log 10(IC50) values | 5.1215478 | | 2D Structure |  |
Record No:204
|
| DB_ACCESS_NUMBER | PPIM1299 | | CID | 53234842 | | CHEMBL_ID | CHEMBL1940678 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 655.53 | | XLogP3-AA | 6.4 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 10 | | Complexity | 985 | | Topological Polar Surface Area (A^2) | 184 | | Heavy Atom Count | 41 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 10530 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22172701 | | Protein-Protein Interaction Modulator SVM score | 1.0886108 | | Predicted Log 10(IC50) values | 4.871813 | | 2D Structure |  |
Record No:205
|
| DB_ACCESS_NUMBER | PPIM1300 | | CID | 53234845 | | CHEMBL_ID | CHEMBL1940679 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 606.66 | | XLogP3-AA | 5.7 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 11 | | Complexity | 996 | | Topological Polar Surface Area (A^2) | 193 | | Heavy Atom Count | 42 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 14620 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22172701 | | Protein-Protein Interaction Modulator SVM score | 1.1879815 | | Predicted Log 10(IC50) values | 5.129475 | | 2D Structure |  |
Record No:206
|
| DB_ACCESS_NUMBER | PPIM1301 | | CID | 53235169 | | CHEMBL_ID | CHEMBL1940680 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 612.69 | | XLogP3-AA | 5.4 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 11 | | Complexity | 1070 | | Topological Polar Surface Area (A^2) | 209 | | Heavy Atom Count | 41 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 163000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22172701 | | Protein-Protein Interaction Modulator SVM score | 1.0004139 | | Predicted Log 10(IC50) values | 5.1117367 | | 2D Structure |  |
Record No:207
|
| DB_ACCESS_NUMBER | PPIM1302 | | CID | 11498475 | | CHEMBL_ID | CHEMBL198903 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 681.86 | | XLogP3-AA | 6.8 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 12 | | Complexity | 1100 | | Topological Polar Surface Area (A^2) | 171 | | Heavy Atom Count | 47 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 16451081 | | Protein-Protein Interaction Modulator SVM score | 1.0673256 | | Predicted Log 10(IC50) values | 4.7666786 | | 2D Structure |  |
Record No:208
|
| DB_ACCESS_NUMBER | PPIM1303 | | CID | 46830295 | | CHEMBL_ID | CHEMBL2011504 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 569.05 | | XLogP3-AA | 6.8 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 9 | | Complexity | 923 | | Topological Polar Surface Area (A^2) | 97.6 | | Heavy Atom Count | 41 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22230199 | | Protein-Protein Interaction Modulator SVM score | 0.99903995 | | Predicted Log 10(IC50) values | 4.6047899 | | 2D Structure |  |
Record No:209
|
| DB_ACCESS_NUMBER | PPIM1304 | | CID | 11614246 | | CHEMBL_ID | CHEMBL201669 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 620.73 | | XLogP3-AA | 6.3 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 12 | | Complexity | 989 | | Topological Polar Surface Area (A^2) | 167 | | Heavy Atom Count | 43 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 16451081 | | Protein-Protein Interaction Modulator SVM score | 1.2495177 | | Predicted Log 10(IC50) values | 5.014328 | | 2D Structure |  |
Record No:210
|
| DB_ACCESS_NUMBER | PPIM1305 | | CID | 11513202 | | CHEMBL_ID | CHEMBL201670 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 704.81 | | XLogP3-AA | 5.8 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 13 | | Complexity | 1180 | | Topological Polar Surface Area (A^2) | 194 | | Heavy Atom Count | 49 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 16451081 | | Protein-Protein Interaction Modulator SVM score | 0.77869611 | | Predicted Log 10(IC50) values | 4.1590744 | | 2D Structure |  |
Record No:211
|
| DB_ACCESS_NUMBER | PPIM1306 | | CID | 11657862 | | CHEMBL_ID | CHEMBL201947 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 790.00 | | XLogP3-AA | 8 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 11 | | Rotatable Bond Count | 19 | | Complexity | 1250 | | Topological Polar Surface Area (A^2) | 180 | | Heavy Atom Count | 55 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 16451081 | | Protein-Protein Interaction Modulator SVM score | 1.1010622 | | Predicted Log 10(IC50) values | 2.7107419 | | 2D Structure |  |
Record No:212
|
| DB_ACCESS_NUMBER | PPIM1307 | | CID | 11541153 | | CHEMBL_ID | CHEMBL202314 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 541.64 | | XLogP3-AA | 4.4 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 9 | | Complexity | 845 | | Topological Polar Surface Area (A^2) | 170 | | Heavy Atom Count | 37 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 16451081 | | Protein-Protein Interaction Modulator SVM score | 1.1673322 | | Predicted Log 10(IC50) values | 4.8780406 | | 2D Structure |  |
Record No:213
|
| DB_ACCESS_NUMBER | PPIM1308 | | CID | 11649997 | | CHEMBL_ID | CHEMBL202509 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 583.67 | | XLogP3-AA | 4.3 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 9 | | Complexity | 965 | | Topological Polar Surface Area (A^2) | 178 | | Heavy Atom Count | 40 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 16451081 | | Protein-Protein Interaction Modulator SVM score | 1.0730114 | | Predicted Log 10(IC50) values | 5.086008 | | 2D Structure |  |
Record No:214
|
| DB_ACCESS_NUMBER | PPIM1309 | | CID | 11700195 | | CHEMBL_ID | CHEMBL202540 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 641.75 | | XLogP3-AA | 5.7 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 11 | | Complexity | 1070 | | Topological Polar Surface Area (A^2) | 188 | | Heavy Atom Count | 44 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 16451081 | | Protein-Protein Interaction Modulator SVM score | 1.1134175 | | Predicted Log 10(IC50) values | 5.021511 | | 2D Structure |  |
Record No:215
|
| DB_ACCESS_NUMBER | PPIM1310 | | CID | 11542308 | | CHEMBL_ID | CHEMBL202798 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 761.95 | | XLogP3-AA | 7.2 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 11 | | Rotatable Bond Count | 17 | | Complexity | 1210 | | Topological Polar Surface Area (A^2) | 180 | | Heavy Atom Count | 53 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 16451081 | | Protein-Protein Interaction Modulator SVM score | 1.1371199 | | Predicted Log 10(IC50) values | 3.3454 | | 2D Structure |  |
Record No:216
|
| DB_ACCESS_NUMBER | PPIM1311 | | CID | 11621908 | | CHEMBL_ID | CHEMBL202964 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 761.95 | | XLogP3-AA | 7.2 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 11 | | Rotatable Bond Count | 17 | | Complexity | 1210 | | Topological Polar Surface Area (A^2) | 180 | | Heavy Atom Count | 53 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 16451081 | | Protein-Protein Interaction Modulator SVM score | 1.1371199 | | Predicted Log 10(IC50) values | 3.3454 | | 2D Structure |  |
Record No:217
|
| DB_ACCESS_NUMBER | PPIM1312 | | CID | 1582605 | | CHEMBL_ID | CHEMBL2030270 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 395.46 | | XLogP3-AA | 3.5 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 6 | | Complexity | 579 | | Topological Polar Surface Area (A^2) | 166 | | Heavy Atom Count | 25 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 3000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | YWHAG, NFE2L2, MCL1, KEAP1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24749893 | | Protein-Protein Interaction Modulator SVM score | 0.65123668 | | Predicted Log 10(IC50) values | 4.8160886 | | 2D Structure |  |
Record No:218
|
| DB_ACCESS_NUMBER | PPIM1313 | | CID | 70687968 | | CHEMBL_ID | CHEMBL2030844 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 698.79 | | XLogP3-AA | 7.1 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 9 | | Complexity | 1350 | | Topological Polar Surface Area (A^2) | 136 | | Heavy Atom Count | 51 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 640 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608393 | | Protein-Protein Interaction Modulator SVM score | 1.0001115 | | Predicted Log 10(IC50) values | 4.8050157 | | 2D Structure |  |
Record No:219
|
| DB_ACCESS_NUMBER | PPIM1314 | | CID | 70694200 | | CHEMBL_ID | CHEMBL2030845 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 740.87 | | XLogP3-AA | 8.4 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 12 | | Complexity | 1400 | | Topological Polar Surface Area (A^2) | 136 | | Heavy Atom Count | 54 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608393 | | Protein-Protein Interaction Modulator SVM score | 1.2548295 | | Predicted Log 10(IC50) values | 4.4462769 | | 2D Structure |  |
Record No:220
|
| DB_ACCESS_NUMBER | PPIM1315 | | CID | 70681580 | | CHEMBL_ID | CHEMBL2030846 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 712.82 | | XLogP3-AA | 7.8 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 10 | | Complexity | 1360 | | Topological Polar Surface Area (A^2) | 147 | | Heavy Atom Count | 52 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 30 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608393 | | Protein-Protein Interaction Modulator SVM score | 1.1791787 | | Predicted Log 10(IC50) values | 4.5323074 | | 2D Structure |  |
Record No:221
|
| DB_ACCESS_NUMBER | PPIM1316 | | CID | 70689990 | | CHEMBL_ID | CHEMBL2030847 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 698.83 | | XLogP3-AA | 7 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 10 | | Complexity | 1280 | | Topological Polar Surface Area (A^2) | 130 | | Heavy Atom Count | 51 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 11 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608393 | | Protein-Protein Interaction Modulator SVM score | 1.000974 | | Predicted Log 10(IC50) values | 4.6409391 | | 2D Structure |  |
Record No:222
|
| DB_ACCESS_NUMBER | PPIM1317 | | CID | 70689991 | | CHEMBL_ID | CHEMBL2030848 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 770.90 | | XLogP3-AA | 8.4 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 13 | | Complexity | 1450 | | Topological Polar Surface Area (A^2) | 145 | | Heavy Atom Count | 56 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 48 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608393 | | Protein-Protein Interaction Modulator SVM score | 1.3465915 | | Predicted Log 10(IC50) values | 3.9857393 | | 2D Structure |  |
Record No:223
|
| DB_ACCESS_NUMBER | PPIM1318 | | CID | 70685844 | | CHEMBL_ID | CHEMBL2030849 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 832.97 | | XLogP3-AA | 10 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 14 | | Complexity | 1580 | | Topological Polar Surface Area (A^2) | 145 | | Heavy Atom Count | 61 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 140 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608393 | | Protein-Protein Interaction Modulator SVM score | 1.1707597 | | Predicted Log 10(IC50) values | 2.8959554 | | 2D Structure |  |
Record No:224
|
| DB_ACCESS_NUMBER | PPIM1319 | | CID | 70689992 | | CHEMBL_ID | CHEMBL2030850 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 832.97 | | XLogP3-AA | 10 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 14 | | Complexity | 1580 | | Topological Polar Surface Area (A^2) | 145 | | Heavy Atom Count | 61 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 55 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608393 | | Protein-Protein Interaction Modulator SVM score | 1.1707597 | | Predicted Log 10(IC50) values | 2.8959554 | | 2D Structure |  |
Record No:225
|
| DB_ACCESS_NUMBER | PPIM1320 | | CID | 70694201 | | CHEMBL_ID | CHEMBL2030851 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 790.93 | | XLogP3-AA | 8.6 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 12 | | Complexity | 1460 | | Topological Polar Surface Area (A^2) | 139 | | Heavy Atom Count | 58 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 35 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608393 | | Protein-Protein Interaction Modulator SVM score | 1.3157011 | | Predicted Log 10(IC50) values | 3.7327051 | | 2D Structure |  |
Record No:226
|
| DB_ACCESS_NUMBER | PPIM1321 | | CID | 70681581 | | CHEMBL_ID | CHEMBL2030852 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 825.37 | | XLogP3-AA | 9.2 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 12 | | Complexity | 1500 | | Topological Polar Surface Area (A^2) | 139 | | Heavy Atom Count | 59 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 22 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608393 | | Protein-Protein Interaction Modulator SVM score | 1.200809 | | Predicted Log 10(IC50) values | 3.180102 | | 2D Structure |  |
Record No:227
|
| DB_ACCESS_NUMBER | PPIM1322 | | CID | 70683696 | | CHEMBL_ID | CHEMBL2030853 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 825.37 | | XLogP3-AA | 9.2 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 12 | | Complexity | 1510 | | Topological Polar Surface Area (A^2) | 139 | | Heavy Atom Count | 59 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 8 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608393 | | Protein-Protein Interaction Modulator SVM score | 1.194618 | | Predicted Log 10(IC50) values | 3.1931283 | | 2D Structure |  |
Record No:228
|
| DB_ACCESS_NUMBER | PPIM1323 | | CID | 70687969 | | CHEMBL_ID | CHEMBL2030854 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 770.94 | | XLogP3-AA | 8.3 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 14 | | Complexity | 1380 | | Topological Polar Surface Area (A^2) | 139 | | Heavy Atom Count | 56 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 26 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608393 | | Protein-Protein Interaction Modulator SVM score | 1.3878732 | | Predicted Log 10(IC50) values | 3.7753562 | | 2D Structure |  |
Record No:229
|
| DB_ACCESS_NUMBER | PPIM1324 | | CID | 70694202 | | CHEMBL_ID | CHEMBL2030855 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 774.93 | | XLogP3-AA | 8.7 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 11 | | Complexity | 1440 | | Topological Polar Surface Area (A^2) | 130 | | Heavy Atom Count | 57 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 7 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608393 | | Protein-Protein Interaction Modulator SVM score | 1.3006934 | | Predicted Log 10(IC50) values | 4.1025149 | | 2D Structure |  |
Record No:230
|
| DB_ACCESS_NUMBER | PPIM1325 | | CID | 70694203 | | CHEMBL_ID | CHEMBL2030856 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 742.89 | | XLogP3-AA | 6.6 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 12 | | Complexity | 1350 | | Topological Polar Surface Area (A^2) | 150 | | Heavy Atom Count | 54 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 6 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608393 | | Protein-Protein Interaction Modulator SVM score | 1.3884324 | | Predicted Log 10(IC50) values | 3.9890538 | | 2D Structure |  |
Record No:231
|
| DB_ACCESS_NUMBER | PPIM1326 | | CID | 70694204 | | CHEMBL_ID | CHEMBL2030857 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 756.91 | | XLogP3-AA | 7 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 13 | | Complexity | 1370 | | Topological Polar Surface Area (A^2) | 150 | | Heavy Atom Count | 55 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 7 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608393 | | Protein-Protein Interaction Modulator SVM score | 1.4199486 | | Predicted Log 10(IC50) values | 3.8265962 | | 2D Structure |  |
Record No:232
|
| DB_ACCESS_NUMBER | PPIM1327 | | CID | 70683697 | | CHEMBL_ID | CHEMBL2030858 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 728.86 | | XLogP3-AA | 6.2 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 11 | | Complexity | 1340 | | Topological Polar Surface Area (A^2) | 150 | | Heavy Atom Count | 53 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 15 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608393 | | Protein-Protein Interaction Modulator SVM score | 1.3227763 | | Predicted Log 10(IC50) values | 4.1774571 | | 2D Structure |  |
Record No:233
|
| DB_ACCESS_NUMBER | PPIM1328 | | CID | 70696312 | | CHEMBL_ID | CHEMBL2030859 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 728.86 | | XLogP3-AA | 6.4 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 11 | | Complexity | 1340 | | Topological Polar Surface Area (A^2) | 150 | | Heavy Atom Count | 53 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 8 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608393 | | Protein-Protein Interaction Modulator SVM score | 1.3253086 | | Predicted Log 10(IC50) values | 4.177142 | | 2D Structure |  |
Record No:234
|
| DB_ACCESS_NUMBER | PPIM1329 | | CID | 70694205 | | CHEMBL_ID | CHEMBL2030860 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 727.88 | | XLogP3-AA | 6.2 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 11 | | Complexity | 1340 | | Topological Polar Surface Area (A^2) | 156 | | Heavy Atom Count | 53 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 7 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608393 | | Protein-Protein Interaction Modulator SVM score | 1.3306815 | | Predicted Log 10(IC50) values | 4.1121632 | | 2D Structure |  |
Record No:235
|
| DB_ACCESS_NUMBER | PPIM1330 | | CID | 56973540 | | CHEMBL_ID | CHEMBL2030861 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 672.91 | | XLogP3-AA | | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 12 | | Complexity | 1150 | | Topological Polar Surface Area (A^2) | 130 | | Heavy Atom Count | 47 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 13 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608393 | | Protein-Protein Interaction Modulator SVM score | 1.2491387 | | Predicted Log 10(IC50) values | 4.8873204 | | 2D Structure |  |
Record No:236
|
| DB_ACCESS_NUMBER | PPIM1331 | | CID | 70681582 | | CHEMBL_ID | CHEMBL2030862 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 727.27 | | XLogP3-AA | 6.8 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 12 | | Complexity | 1260 | | Topological Polar Surface Area (A^2) | 139 | | Heavy Atom Count | 51 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 140 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608393 | | Protein-Protein Interaction Modulator SVM score | 1.1162264 | | Predicted Log 10(IC50) values | 4.172904 | | 2D Structure |  |
Record No:237
|
| DB_ACCESS_NUMBER | PPIM1332 | | CID | 70687970 | | CHEMBL_ID | CHEMBL2030863 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 769.35 | | XLogP3-AA | 8.2 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 15 | | Complexity | 1310 | | Topological Polar Surface Area (A^2) | 139 | | Heavy Atom Count | 54 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 65 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608393 | | Protein-Protein Interaction Modulator SVM score | 1.2980844 | | Predicted Log 10(IC50) values | 3.5512575 | | 2D Structure |  |
Record No:238
|
| DB_ACCESS_NUMBER | PPIM1333 | | CID | 70689993 | | CHEMBL_ID | CHEMBL2030864 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 859.81 | | XLogP3-AA | 9.8 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 12 | | Complexity | 1550 | | Topological Polar Surface Area (A^2) | 139 | | Heavy Atom Count | 60 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 6 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608393 | | Protein-Protein Interaction Modulator SVM score | 1.1876723 | | Predicted Log 10(IC50) values | 2.6275802 | | 2D Structure |  |
Record No:239
|
| DB_ACCESS_NUMBER | PPIM1334 | | CID | 70687971 | | CHEMBL_ID | CHEMBL2030865 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 675.84 | | XLogP3-AA | 7.5 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 12 | | Complexity | 1190 | | Topological Polar Surface Area (A^2) | 121 | | Heavy Atom Count | 49 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 700 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608393 | | Protein-Protein Interaction Modulator SVM score | 1.1922708 | | Predicted Log 10(IC50) values | 4.8792646 | | 2D Structure |  |
Record No:240
|
| DB_ACCESS_NUMBER | PPIM1335 | | CID | 70681583 | | CHEMBL_ID | CHEMBL2030866 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 710.29 | | XLogP3-AA | 8.1 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 12 | | Complexity | 1230 | | Topological Polar Surface Area (A^2) | 121 | | Heavy Atom Count | 50 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 120 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608393 | | Protein-Protein Interaction Modulator SVM score | 0.9996479 | | Predicted Log 10(IC50) values | 4.5657792 | | 2D Structure |  |
Record No:241
|
| DB_ACCESS_NUMBER | PPIM1336 | | CID | 70685853 | | CHEMBL_ID | CHEMBL2031001 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 801.74 | | XLogP3-AA | 8.1 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 12 | | Complexity | 1230 | | Topological Polar Surface Area (A^2) | 121 | | Heavy Atom Count | 50 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 140 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608393 | | Protein-Protein Interaction Modulator SVM score | 0.99973023 | | Predicted Log 10(IC50) values | 3.2350248 | | 2D Structure |  |
Record No:242
|
| DB_ACCESS_NUMBER | PPIM1337 | | CID | 70687978 | | CHEMBL_ID | CHEMBL2031002 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 825.85 | | XLogP3-AA | 9.1 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 14 | | Complexity | 1430 | | Topological Polar Surface Area (A^2) | 124 | | Heavy Atom Count | 57 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 120 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608393 | | Protein-Protein Interaction Modulator SVM score | 1.2053927 | | Predicted Log 10(IC50) values | 3.168494 | | 2D Structure |  |
Record No:243
|
| DB_ACCESS_NUMBER | PPIM1338 | | CID | 70690001 | | CHEMBL_ID | CHEMBL2031003 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 704.89 | | XLogP3-AA | 6.6 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 13 | | Complexity | 1240 | | Topological Polar Surface Area (A^2) | 147 | | Heavy Atom Count | 51 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 160 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608393 | | Protein-Protein Interaction Modulator SVM score | 1.0983963 | | Predicted Log 10(IC50) values | 4.380659 | | 2D Structure |  |
Record No:244
|
| DB_ACCESS_NUMBER | PPIM1339 | | CID | 70683707 | | CHEMBL_ID | CHEMBL2031004 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 740.31 | | XLogP3-AA | 7.5 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 13 | | Complexity | 1280 | | Topological Polar Surface Area (A^2) | 141 | | Heavy Atom Count | 52 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 130 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608393 | | Protein-Protein Interaction Modulator SVM score | 1.188172 | | Predicted Log 10(IC50) values | 3.9708102 | | 2D Structure |  |
Record No:245
|
| DB_ACCESS_NUMBER | PPIM1340 | | CID | 70690002 | | CHEMBL_ID | CHEMBL2031005 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 710.29 | | XLogP3-AA | 8.1 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 12 | | Complexity | 1230 | | Topological Polar Surface Area (A^2) | 121 | | Heavy Atom Count | 50 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 160 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608393 | | Protein-Protein Interaction Modulator SVM score | 0.9996479 | | Predicted Log 10(IC50) values | 4.5657792 | | 2D Structure |  |
Record No:246
|
| DB_ACCESS_NUMBER | PPIM1341 | | CID | 70694215 | | CHEMBL_ID | CHEMBL2031006 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 689.87 | | XLogP3-AA | 7.8 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 12 | | Complexity | 1220 | | Topological Polar Surface Area (A^2) | 121 | | Heavy Atom Count | 50 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 110 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608393 | | Protein-Protein Interaction Modulator SVM score | 1.0520682 | | Predicted Log 10(IC50) values | 4.763911 | | 2D Structure |  |
Record No:247
|
| DB_ACCESS_NUMBER | PPIM1342 | | CID | 70696317 | | CHEMBL_ID | CHEMBL2031007 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 647.79 | | XLogP3-AA | 6.8 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 10 | | Complexity | 1160 | | Topological Polar Surface Area (A^2) | 121 | | Heavy Atom Count | 47 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 150 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608393 | | Protein-Protein Interaction Modulator SVM score | 1.2500847 | | Predicted Log 10(IC50) values | 5.0235152 | | 2D Structure |  |
Record No:248
|
| DB_ACCESS_NUMBER | PPIM1343 | | CID | 66561715 | | CHEMBL_ID | CHEMBL2031008 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 745.72 | | XLogP3-AA | 7.1 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 11 | | Complexity | 1280 | | Topological Polar Surface Area (A^2) | 147 | | Heavy Atom Count | 51 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 14 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608393 | | Protein-Protein Interaction Modulator SVM score | 1.2353783 | | Predicted Log 10(IC50) values | 3.8118673 | | 2D Structure |  |
Record No:249
|
| DB_ACCESS_NUMBER | PPIM1344 | | CID | 66561716 | | CHEMBL_ID | CHEMBL2031009 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 746.70 | | XLogP3-AA | 7.4 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 11 | | Complexity | 1280 | | Topological Polar Surface Area (A^2) | 141 | | Heavy Atom Count | 51 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 9 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608393 | | Protein-Protein Interaction Modulator SVM score | 1.2053476 | | Predicted Log 10(IC50) values | 3.8689358 | | 2D Structure |  |
Record No:250
|
| DB_ACCESS_NUMBER | PPIM1345 | | CID | 58531411 | | CHEMBL_ID | CHEMBL2031010 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 750.46 | | XLogP3-AA | 9.4 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 11 | | Complexity | 1120 | | Topological Polar Surface Area (A^2) | 86.3 | | Heavy Atom Count | 48 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 35 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608961 | | Protein-Protein Interaction Modulator SVM score | 1.0006163 | | Predicted Log 10(IC50) values | 4.4667723 | | 2D Structure |  |
Record No:251
|
| DB_ACCESS_NUMBER | PPIM1346 | | CID | 70690003 | | CHEMBL_ID | CHEMBL2031011 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 747.12 | | XLogP3-AA | 8.2 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 12 | | Complexity | 1220 | | Topological Polar Surface Area (A^2) | 133 | | Heavy Atom Count | 49 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 910 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608961 | | Protein-Protein Interaction Modulator SVM score | 1.1672857 | | Predicted Log 10(IC50) values | 3.9880917 | | 2D Structure |  |
Record No:252
|
| DB_ACCESS_NUMBER | PPIM1347 | | CID | 70694216 | | CHEMBL_ID | CHEMBL2031012 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 740.31 | | XLogP3-AA | 7.9 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 12 | | Complexity | 1340 | | Topological Polar Surface Area (A^2) | 130 | | Heavy Atom Count | 52 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 24 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608961 | | Protein-Protein Interaction Modulator SVM score | 1.2668787 | | Predicted Log 10(IC50) values | 4.2678801 | | 2D Structure |  |
Record No:253
|
| DB_ACCESS_NUMBER | PPIM1348 | | CID | 70681589 | | CHEMBL_ID | CHEMBL2031013 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 832.42 | | XLogP3-AA | 7.5 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 14 | | Complexity | 1610 | | Topological Polar Surface Area (A^2) | 173 | | Heavy Atom Count | 57 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 150 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608961 | | Protein-Protein Interaction Modulator SVM score | 1.0004165 | | Predicted Log 10(IC50) values | 2.4212134 | | 2D Structure |  |
Record No:254
|
| DB_ACCESS_NUMBER | PPIM1349 | | CID | 70692160 | | CHEMBL_ID | CHEMBL2031014 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 869.47 | | XLogP3-AA | 7.5 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 16 | | Complexity | 1560 | | Topological Polar Surface Area (A^2) | 152 | | Heavy Atom Count | 61 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 41 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608961 | | Protein-Protein Interaction Modulator SVM score | 1.2586225 | | Predicted Log 10(IC50) values | 2.2994021 | | 2D Structure |  |
Record No:255
|
| DB_ACCESS_NUMBER | PPIM1350 | | CID | 70692161 | | CHEMBL_ID | CHEMBL2031015 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 869.47 | | XLogP3-AA | 7.5 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 16 | | Complexity | 1560 | | Topological Polar Surface Area (A^2) | 152 | | Heavy Atom Count | 61 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 54 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608961 | | Protein-Protein Interaction Modulator SVM score | 1.2586225 | | Predicted Log 10(IC50) values | 2.2994021 | | 2D Structure |  |
Record No:256
|
| DB_ACCESS_NUMBER | PPIM1351 | | CID | 70692162 | | CHEMBL_ID | CHEMBL2031016 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 890.44 | | XLogP3-AA | 8.8 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 16 | | Complexity | 1670 | | Topological Polar Surface Area (A^2) | 177 | | Heavy Atom Count | 63 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 15 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608961 | | Protein-Protein Interaction Modulator SVM score | 0.99957941 | | Predicted Log 10(IC50) values | 1.5377203 | | 2D Structure |  |
Record No:257
|
| DB_ACCESS_NUMBER | PPIM1352 | | CID | 70685854 | | CHEMBL_ID | CHEMBL2031017 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 866.21 | | XLogP3-AA | 8.5 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 12 | | Complexity | 1380 | | Topological Polar Surface Area (A^2) | 130 | | Heavy Atom Count | 53 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 35 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608961 | | Protein-Protein Interaction Modulator SVM score | 1.1581058 | | Predicted Log 10(IC50) values | 2.0811377 | | 2D Structure |  |
Record No:258
|
| DB_ACCESS_NUMBER | PPIM1353 | | CID | 56973535 | | CHEMBL_ID | CHEMBL2031018 | | NSC_ID | | | PDB_CODE | 4AQ3 | | Molecular Weight (g/mol) | 866.21 | | XLogP3-AA | 8.5 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 12 | | Complexity | 1380 | | Topological Polar Surface Area (A^2) | 130 | | Heavy Atom Count | 53 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 37 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608961 | | Protein-Protein Interaction Modulator SVM score | 1.1581058 | | Predicted Log 10(IC50) values | 2.0811377 | | 2D Structure |  |
Record No:259
|
| DB_ACCESS_NUMBER | PPIM1354 | | CID | 70690004 | | CHEMBL_ID | CHEMBL2031019 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 731.30 | | XLogP3-AA | 6.6 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 12 | | Complexity | 1320 | | Topological Polar Surface Area (A^2) | 142 | | Heavy Atom Count | 51 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 23 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608961 | | Protein-Protein Interaction Modulator SVM score | 1.2747153 | | Predicted Log 10(IC50) values | 4.1786434 | | 2D Structure |  |
Record No:260
|
| DB_ACCESS_NUMBER | PPIM1355 | | CID | 70696318 | | CHEMBL_ID | CHEMBL2031020 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 904.30 | | XLogP3-AA | 8.9 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 13 | | Complexity | 1660 | | Topological Polar Surface Area (A^2) | 150 | | Heavy Atom Count | 61 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 280 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608961 | | Protein-Protein Interaction Modulator SVM score | 1.0890917 | | Predicted Log 10(IC50) values | 1.7479522 | | 2D Structure |  |
Record No:261
|
| DB_ACCESS_NUMBER | PPIM1356 | | CID | 70692163 | | CHEMBL_ID | CHEMBL2031021 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 759.36 | | XLogP3-AA | 7.1 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 13 | | Complexity | 1370 | | Topological Polar Surface Area (A^2) | 133 | | Heavy Atom Count | 53 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 17 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608961 | | Protein-Protein Interaction Modulator SVM score | 1.3498012 | | Predicted Log 10(IC50) values | 4.0321366 | | 2D Structure |  |
Record No:262
|
| DB_ACCESS_NUMBER | PPIM1357 | | CID | 66561644 | | CHEMBL_ID | CHEMBL2031022 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 890.31 | | XLogP3-AA | 9.5 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 14 | | Complexity | 1580 | | Topological Polar Surface Area (A^2) | 133 | | Heavy Atom Count | 60 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 16 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608961 | | Protein-Protein Interaction Modulator SVM score | 1.133719 | | Predicted Log 10(IC50) values | 2.2713864 | | 2D Structure |  |
Record No:263
|
| DB_ACCESS_NUMBER | PPIM1358 | | CID | 70690005 | | CHEMBL_ID | CHEMBL2031023 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 754.34 | | XLogP3-AA | 8.3 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 12 | | Complexity | 1370 | | Topological Polar Surface Area (A^2) | 130 | | Heavy Atom Count | 53 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 590 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608961 | | Protein-Protein Interaction Modulator SVM score | 1.3177402 | | Predicted Log 10(IC50) values | 4.1636971 | | 2D Structure |  |
Record No:264
|
| DB_ACCESS_NUMBER | PPIM1359 | | CID | 66561645 | | CHEMBL_ID | CHEMBL2031024 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 770.34 | | XLogP3-AA | 7.2 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 13 | | Complexity | 1390 | | Topological Polar Surface Area (A^2) | 150 | | Heavy Atom Count | 54 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 12 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608961 | | Protein-Protein Interaction Modulator SVM score | 1.4194522 | | Predicted Log 10(IC50) values | 3.6677663 | | 2D Structure |  |
Record No:265
|
| DB_ACCESS_NUMBER | PPIM1360 | | CID | 70692164 | | CHEMBL_ID | CHEMBL2031025 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 842.44 | | XLogP3-AA | 8 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 18 | | Complexity | 1480 | | Topological Polar Surface Area (A^2) | 149 | | Heavy Atom Count | 59 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 22 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608961 | | Protein-Protein Interaction Modulator SVM score | 1.1775749 | | Predicted Log 10(IC50) values | 2.6651121 | | 2D Structure |  |
Record No:266
|
| DB_ACCESS_NUMBER | PPIM1361 | | CID | 70681590 | | CHEMBL_ID | CHEMBL2031026 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 841.46 | | XLogP3-AA | 7.8 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 17 | | Complexity | 1490 | | Topological Polar Surface Area (A^2) | 143 | | Heavy Atom Count | 59 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 37 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608961 | | Protein-Protein Interaction Modulator SVM score | 1.1712593 | | Predicted Log 10(IC50) values | 2.8045961 | | 2D Structure |  |
Record No:267
|
| DB_ACCESS_NUMBER | PPIM1362 | | CID | 66561714 | | CHEMBL_ID | CHEMBL2031027 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 769.35 | | XLogP3-AA | 7 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 13 | | Complexity | 1390 | | Topological Polar Surface Area (A^2) | 156 | | Heavy Atom Count | 54 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 9 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608961 | | Protein-Protein Interaction Modulator SVM score | 1.4276781 | | Predicted Log 10(IC50) values | 3.5964427 | | 2D Structure |  |
Record No:268
|
| DB_ACCESS_NUMBER | PPIM1363 | | CID | 70694217 | | CHEMBL_ID | CHEMBL2031028 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 852.49 | | XLogP3-AA | 7.8 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 14 | | Complexity | 1550 | | Topological Polar Surface Area (A^2) | 137 | | Heavy Atom Count | 60 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 22 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608961 | | Protein-Protein Interaction Modulator SVM score | 1.1798006 | | Predicted Log 10(IC50) values | 2.7694392 | | 2D Structure |  |
Record No:269
|
| DB_ACCESS_NUMBER | PPIM1364 | | CID | 70683708 | | CHEMBL_ID | CHEMBL2031029 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 839.44 | | XLogP3-AA | 7.6 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 14 | | Complexity | 1520 | | Topological Polar Surface Area (A^2) | 143 | | Heavy Atom Count | 59 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 14 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608961 | | Protein-Protein Interaction Modulator SVM score | 1.1863202 | | Predicted Log 10(IC50) values | 2.894666 | | 2D Structure |  |
Record No:270
|
| DB_ACCESS_NUMBER | PPIM1365 | | CID | 70694218 | | CHEMBL_ID | CHEMBL2031030 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 823.45 | | XLogP3-AA | 8.5 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 14 | | Complexity | 1500 | | Topological Polar Surface Area (A^2) | 133 | | Heavy Atom Count | 58 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 19 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608961 | | Protein-Protein Interaction Modulator SVM score | 1.185674 | | Predicted Log 10(IC50) values | 3.3068053 | | 2D Structure |  |
Record No:271
|
| DB_ACCESS_NUMBER | PPIM1366 | | CID | 70696319 | | CHEMBL_ID | CHEMBL2031031 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 742.28 | | XLogP3-AA | 7.7 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 12 | | Complexity | 1340 | | Topological Polar Surface Area (A^2) | 139 | | Heavy Atom Count | 52 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 62 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608961 | | Protein-Protein Interaction Modulator SVM score | 1.3343455 | | Predicted Log 10(IC50) values | 4.1146476 | | 2D Structure |  |
Record No:272
|
| DB_ACCESS_NUMBER | PPIM1367 | | CID | 70683709 | | CHEMBL_ID | CHEMBL2031032 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 741.30 | | XLogP3-AA | 7.7 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 12 | | Complexity | 1340 | | Topological Polar Surface Area (A^2) | 142 | | Heavy Atom Count | 52 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 26 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22608961 | | Protein-Protein Interaction Modulator SVM score | 1.3467076 | | Predicted Log 10(IC50) values | 4.0889106 | | 2D Structure |  |
Record No:273
|
| DB_ACCESS_NUMBER | PPIM1368 | | CID | 11585288 | | CHEMBL_ID | CHEMBL203620 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 612.72 | | XLogP3-AA | 4.3 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 9 | | Complexity | 1010 | | Topological Polar Surface Area (A^2) | 182 | | Heavy Atom Count | 42 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 16451081 | | Protein-Protein Interaction Modulator SVM score | 1.2236093 | | Predicted Log 10(IC50) values | 5.1105517 | | 2D Structure |  |
Record No:274
|
| DB_ACCESS_NUMBER | PPIM1369 | | CID | 11643296 | | CHEMBL_ID | CHEMBL204822 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 690.83 | | XLogP3-AA | 6.8 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 14 | | Complexity | 1100 | | Topological Polar Surface Area (A^2) | 177 | | Heavy Atom Count | 48 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 16451081 | | Protein-Protein Interaction Modulator SVM score | 1.0158884 | | Predicted Log 10(IC50) values | 4.6784064 | | 2D Structure |  |
Record No:275
|
| DB_ACCESS_NUMBER | PPIM1370 | | CID | 11541165 | | CHEMBL_ID | CHEMBL204915 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 542.62 | | XLogP3-AA | 4.6 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 9 | | Complexity | 844 | | Topological Polar Surface Area (A^2) | 167 | | Heavy Atom Count | 37 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 16451081 | | Protein-Protein Interaction Modulator SVM score | 1.1787389 | | Predicted Log 10(IC50) values | 4.8627642 | | 2D Structure |  |
Record No:276
|
| DB_ACCESS_NUMBER | PPIM1371 | | CID | 11546381 | | CHEMBL_ID | CHEMBL205750 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 426.56 | | XLogP3-AA | 6.8 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 10 | | Complexity | 524 | | Topological Polar Surface Area (A^2) | 36.3 | | Heavy Atom Count | 32 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 8090 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 16427279 | | Protein-Protein Interaction Modulator SVM score | -0.68870336 | | Predicted Log 10(IC50) values | 4.8971154 | | 2D Structure |  |
Record No:277
|
| DB_ACCESS_NUMBER | PPIM1372 | | CID | 57339126 | | CHEMBL_ID | CHEMBL2063880 | | NSC_ID | | | PDB_CODE | 3SPF | | Molecular Weight (g/mol) | 525.09 | | XLogP3-AA | 3.3 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 11 | | Complexity | 678 | | Topological Polar Surface Area (A^2) | 81 | | Heavy Atom Count | 37 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 10000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22448988 | | Protein-Protein Interaction Modulator SVM score | 0.86779221 | | Predicted Log 10(IC50) values | 4.6868 | | 2D Structure |  |
Record No:278
|
| DB_ACCESS_NUMBER | PPIM1373 | | CID | 11502754 | | CHEMBL_ID | CHEMBL2063881 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 424.53 | | XLogP3-AA | 3.5 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 9 | | Complexity | 585 | | Topological Polar Surface Area (A^2) | 155 | | Heavy Atom Count | 28 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 10000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22448988 | | Protein-Protein Interaction Modulator SVM score | 1.0750548 | | Predicted Log 10(IC50) values | 4.8731369 | | 2D Structure |  |
Record No:279
|
| DB_ACCESS_NUMBER | PPIM1374 | | CID | 70684416 | | CHEMBL_ID | CHEMBL2063882 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 1135.8 | | XLogP3-AA | 8.5 | | Hydrogen Bond Donor Count | 5 | | Hydrogen Bond Acceptor Count | 15 | | Rotatable Bond Count | 24 | | Complexity | 1970 | | Topological Polar Surface Area (A^2) | 246 | | Heavy Atom Count | 79 | | Defined Atom Stereocenter Count | 2 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 6.1 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22448988 | | Protein-Protein Interaction Modulator SVM score | 0.99944021 | | Predicted Log 10(IC50) values | 2.3237712 | | 2D Structure |  |
Record No:280
|
| DB_ACCESS_NUMBER | PPIM1375 | | CID | 57523339 | | CHEMBL_ID | CHEMBL2063883 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 1107.8 | | XLogP3-AA | 8.6 | | Hydrogen Bond Donor Count | 5 | | Hydrogen Bond Acceptor Count | 15 | | Rotatable Bond Count | 24 | | Complexity | 1870 | | Topological Polar Surface Area (A^2) | 228 | | Heavy Atom Count | 77 | | Defined Atom Stereocenter Count | 2 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1.3 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22448988 | | Protein-Protein Interaction Modulator SVM score | 1.0093761 | | Predicted Log 10(IC50) values | 1.7636835 | | 2D Structure |  |
Record No:281
|
| DB_ACCESS_NUMBER | PPIM1376 | | CID | 57523340 | | CHEMBL_ID | CHEMBL2063884 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 1090.7 | | XLogP3-AA | 8 | | Hydrogen Bond Donor Count | 5 | | Hydrogen Bond Acceptor Count | 15 | | Rotatable Bond Count | 24 | | Complexity | 1860 | | Topological Polar Surface Area (A^2) | 253 | | Heavy Atom Count | 76 | | Defined Atom Stereocenter Count | 2 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1.4 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22448988 | | Protein-Protein Interaction Modulator SVM score | 0.99934603 | | Predicted Log 10(IC50) values | 1.5845139 | | 2D Structure |  |
Record No:282
|
| DB_ACCESS_NUMBER | PPIM1377 | | CID | 57523369 | | CHEMBL_ID | CHEMBL2063885 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 1075.7 | | XLogP3-AA | 8.8 | | Hydrogen Bond Donor Count | 5 | | Hydrogen Bond Acceptor Count | 13 | | Rotatable Bond Count | 24 | | Complexity | 1960 | | Topological Polar Surface Area (A^2) | 239 | | Heavy Atom Count | 75 | | Defined Atom Stereocenter Count | 2 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1.9 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22448988 | | Protein-Protein Interaction Modulator SVM score | 1.0794543 | | Predicted Log 10(IC50) values | 2.0446812 | | 2D Structure |  |
Record No:283
|
| DB_ACCESS_NUMBER | PPIM1378 | | CID | 57523370 | | CHEMBL_ID | CHEMBL2063886 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 1047.7 | | XLogP3-AA | 8.9 | | Hydrogen Bond Donor Count | 5 | | Hydrogen Bond Acceptor Count | 13 | | Rotatable Bond Count | 24 | | Complexity | 1850 | | Topological Polar Surface Area (A^2) | 222 | | Heavy Atom Count | 73 | | Defined Atom Stereocenter Count | 2 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 6.6 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22448988 | | Protein-Protein Interaction Modulator SVM score | 1.18866 | | Predicted Log 10(IC50) values | 1.3850908 | | 2D Structure |  |
Record No:284
|
| DB_ACCESS_NUMBER | PPIM1379 | | CID | 70686561 | | CHEMBL_ID | CHEMBL2063887 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 1081.7 | | XLogP3-AA | 8.6 | | Hydrogen Bond Donor Count | 7 | | Hydrogen Bond Acceptor Count | 15 | | Rotatable Bond Count | 27 | | Complexity | 1780 | | Topological Polar Surface Area (A^2) | 246 | | Heavy Atom Count | 75 | | Defined Atom Stereocenter Count | 2 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 44.1 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22448988 | | Protein-Protein Interaction Modulator SVM score | 0.9993045 | | Predicted Log 10(IC50) values | 1.3271369 | | 2D Structure |  |
Record No:285
|
| DB_ACCESS_NUMBER | PPIM1380 | | CID | 57523400 | | CHEMBL_ID | CHEMBL2063888 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 1107.8 | | XLogP3-AA | 8.6 | | Hydrogen Bond Donor Count | 5 | | Hydrogen Bond Acceptor Count | 15 | | Rotatable Bond Count | 24 | | Complexity | 1860 | | Topological Polar Surface Area (A^2) | 228 | | Heavy Atom Count | 77 | | Defined Atom Stereocenter Count | 2 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 7.6 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22448988 | | Protein-Protein Interaction Modulator SVM score | 1.0004153 | | Predicted Log 10(IC50) values | 1.7293185 | | 2D Structure |  |
Record No:286
|
| DB_ACCESS_NUMBER | PPIM1381 | | CID | 57523401 | | CHEMBL_ID | CHEMBL2063889 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 785.41 | | XLogP3-AA | 9.2 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 15 | | Complexity | 1220 | | Topological Polar Surface Area (A^2) | 147 | | Heavy Atom Count | 54 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 85.3 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22448988 | | Protein-Protein Interaction Modulator SVM score | 1.1644061 | | Predicted Log 10(IC50) values | 3.2495202 | | 2D Structure |  |
Record No:287
|
| DB_ACCESS_NUMBER | PPIM1382 | | CID | 57523430 | | CHEMBL_ID | CHEMBL2063890 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 500.63 | | XLogP3-AA | 5.5 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 11 | | Complexity | 714 | | Topological Polar Surface Area (A^2) | 141 | | Heavy Atom Count | 34 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 100000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22448988 | | Protein-Protein Interaction Modulator SVM score | 1.000022 | | Predicted Log 10(IC50) values | 4.870019 | | 2D Structure |  |
Record No:288
|
| DB_ACCESS_NUMBER | PPIM1383 | | CID | 57523431 | | CHEMBL_ID | CHEMBL2063891 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 584.75 | | XLogP3-AA | 4.9 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 12 | | Complexity | 863 | | Topological Polar Surface Area (A^2) | 156 | | Heavy Atom Count | 40 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 7500 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22448988 | | Protein-Protein Interaction Modulator SVM score | 0.99919889 | | Predicted Log 10(IC50) values | 4.7180908 | | 2D Structure |  |
Record No:289
|
| DB_ACCESS_NUMBER | PPIM1384 | | CID | 57523432 | | CHEMBL_ID | CHEMBL2063892 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 1033.7 | | XLogP3-AA | 9.6 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 13 | | Rotatable Bond Count | 20 | | Complexity | 1760 | | Topological Polar Surface Area (A^2) | 188 | | Heavy Atom Count | 72 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 0.6 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22448988 | | Protein-Protein Interaction Modulator SVM score | 1.1440824 | | Predicted Log 10(IC50) values | 1.2385171 | | 2D Structure |  |
Record No:290
|
| DB_ACCESS_NUMBER | PPIM1385 | | CID | 57523433 | | CHEMBL_ID | CHEMBL2063893 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 907.54 | | XLogP3-AA | 9.4 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 11 | | Rotatable Bond Count | 16 | | Complexity | 1540 | | Topological Polar Surface Area (A^2) | 181 | | Heavy Atom Count | 63 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 5.3 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22448988 | | Protein-Protein Interaction Modulator SVM score | 1.1106079 | | Predicted Log 10(IC50) values | 1.4177554 | | 2D Structure |  |
Record No:291
|
| DB_ACCESS_NUMBER | PPIM1386 | | CID | 57523468 | | CHEMBL_ID | CHEMBL2063894 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 850.49 | | XLogP3-AA | 9.8 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 15 | | Complexity | 1390 | | Topological Polar Surface Area (A^2) | 152 | | Heavy Atom Count | 59 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 34.4 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22448988 | | Protein-Protein Interaction Modulator SVM score | 1.2705659 | | Predicted Log 10(IC50) values | 2.0725049 | | 2D Structure |  |
Record No:292
|
| DB_ACCESS_NUMBER | PPIM1387 | | CID | 57523469 | | CHEMBL_ID | CHEMBL2063895 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 922.55 | | XLogP3-AA | 10.4 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 12 | | Rotatable Bond Count | 18 | | Complexity | 1560 | | Topological Polar Surface Area (A^2) | 179 | | Heavy Atom Count | 64 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 12.6 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22448988 | | Protein-Protein Interaction Modulator SVM score | 1.0846277 | | Predicted Log 10(IC50) values | 1.3385678 | | 2D Structure |  |
Record No:293
|
| DB_ACCESS_NUMBER | PPIM1388 | | CID | 57523470 | | CHEMBL_ID | CHEMBL2063896 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 894.50 | | XLogP3-AA | 7.4 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 12 | | Rotatable Bond Count | 16 | | Complexity | 1530 | | Topological Polar Surface Area (A^2) | 190 | | Heavy Atom Count | 62 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1.7 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22448988 | | Protein-Protein Interaction Modulator SVM score | 1.0870848 | | Predicted Log 10(IC50) values | 1.4329033 | | 2D Structure |  |
Record No:294
|
| DB_ACCESS_NUMBER | PPIM1389 | | CID | 57523498 | | CHEMBL_ID | CHEMBL2063897 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 922.55 | | XLogP3-AA | 8.2 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 12 | | Rotatable Bond Count | 17 | | Complexity | 1580 | | Topological Polar Surface Area (A^2) | 190 | | Heavy Atom Count | 64 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 4.1 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22448988 | | Protein-Protein Interaction Modulator SVM score | 1.0798014 | | Predicted Log 10(IC50) values | 1.2429264 | | 2D Structure |  |
Record No:295
|
| DB_ACCESS_NUMBER | PPIM1390 | | CID | 16090303 | | CHEMBL_ID | CHEMBL214839 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 287.31 | | XLogP3-AA | 3.4 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 3 | | Complexity | 354 | | Topological Polar Surface Area (A^2) | 89.8 | | Heavy Atom Count | 21 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 7000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17034116 | | Protein-Protein Interaction Modulator SVM score | -0.98814796 | | Predicted Log 10(IC50) values | 4.9844862 | | 2D Structure |  |
Record No:296
|
| DB_ACCESS_NUMBER | PPIM1391 | | CID | 16090304 | | CHEMBL_ID | CHEMBL214965 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 335.35 | | XLogP3-AA | 4.2 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 4 | | Complexity | 431 | | Topological Polar Surface Area (A^2) | 89.8 | | Heavy Atom Count | 25 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 5000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17034116 | | Protein-Protein Interaction Modulator SVM score | -0.88960775 | | Predicted Log 10(IC50) values | 4.904173 | | 2D Structure |  |
Record No:297
|
| DB_ACCESS_NUMBER | PPIM1392 | | CID | 60171063 | | CHEMBL_ID | CHEMBL2159733 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 465.03 | | XLogP3-AA | 4.5 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 7 | | Complexity | 611 | | Topological Polar Surface Area (A^2) | 40.5 | | Heavy Atom Count | 33 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 10000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22747598 | | Protein-Protein Interaction Modulator SVM score | -0.82972742 | | Predicted Log 10(IC50) values | 4.8375624 | | 2D Structure |  |
Record No:298
|
| DB_ACCESS_NUMBER | PPIM1393 | | CID | 60169703 | | CHEMBL_ID | CHEMBL2159734 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 1075.7 | | XLogP3-AA | 9.6 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 13 | | Rotatable Bond Count | 20 | | Complexity | 1900 | | Topological Polar Surface Area (A^2) | 205 | | Heavy Atom Count | 75 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 5 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22747598 | | Protein-Protein Interaction Modulator SVM score | 1.102827 | | Predicted Log 10(IC50) values | 1.7821223 | | 2D Structure |  |
Record No:299
|
| DB_ACCESS_NUMBER | PPIM1394 | | CID | 71453306 | | CHEMBL_ID | CHEMBL2159735 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 1047.7 | | XLogP3-AA | 9.7 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 13 | | Rotatable Bond Count | 20 | | Complexity | 1790 | | Topological Polar Surface Area (A^2) | 188 | | Heavy Atom Count | 73 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 2 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22747598 | | Protein-Protein Interaction Modulator SVM score | 1.1733623 | | Predicted Log 10(IC50) values | 1.3453872 | | 2D Structure |  |
Record No:300
|
| DB_ACCESS_NUMBER | PPIM1395 | | CID | 59053624 | | CHEMBL_ID | CHEMBL2159736 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 921.57 | | XLogP3-AA | 9.5 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 11 | | Rotatable Bond Count | 16 | | Complexity | 1580 | | Topological Polar Surface Area (A^2) | 181 | | Heavy Atom Count | 64 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 5 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23448298 | | Protein-Protein Interaction Modulator SVM score | 1.1252147 | | Predicted Log 10(IC50) values | 1.349032 | | 2D Structure |  |
Record No:301
|
| DB_ACCESS_NUMBER | PPIM1396 | | CID | 60169704 | | CHEMBL_ID | CHEMBL2159737 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 908.53 | | XLogP3-AA | 7.5 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 12 | | Rotatable Bond Count | 16 | | Complexity | 1560 | | Topological Polar Surface Area (A^2) | 190 | | Heavy Atom Count | 63 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1.3 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22747598 | | Protein-Protein Interaction Modulator SVM score | 1.1215631 | | Predicted Log 10(IC50) values | 1.3403095 | | 2D Structure |  |
Record No:302
|
| DB_ACCESS_NUMBER | PPIM1397 | | CID | 60169705 | | CHEMBL_ID | CHEMBL2159738 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 864.52 | | XLogP3-AA | 10.3 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 15 | | Complexity | 1420 | | Topological Polar Surface Area (A^2) | 152 | | Heavy Atom Count | 60 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 11 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22747598 | | Protein-Protein Interaction Modulator SVM score | 1.2051616 | | Predicted Log 10(IC50) values | 1.9604012 | | 2D Structure |  |
Record No:303
|
| DB_ACCESS_NUMBER | PPIM1398 | | CID | 56933429 | | CHEMBL_ID | CHEMBL2159739 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 922.55 | | XLogP3-AA | 7.8 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 12 | | Rotatable Bond Count | 17 | | Complexity | 1580 | | Topological Polar Surface Area (A^2) | 190 | | Heavy Atom Count | 64 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 2 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22747598 | | Protein-Protein Interaction Modulator SVM score | 1.0795381 | | Predicted Log 10(IC50) values | 1.2429274 | | 2D Structure |  |
Record No:304
|
| DB_ACCESS_NUMBER | PPIM1399 | | CID | 60169795 | | CHEMBL_ID | CHEMBL2159740 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 936.58 | | XLogP3-AA | 8.2 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 12 | | Rotatable Bond Count | 17 | | Complexity | 1610 | | Topological Polar Surface Area (A^2) | 190 | | Heavy Atom Count | 65 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1.4 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23448298 | | Protein-Protein Interaction Modulator SVM score | 0.99940306 | | Predicted Log 10(IC50) values | 1.1695358 | | 2D Structure |  |
Record No:305
|
| DB_ACCESS_NUMBER | PPIM1400 | | CID | 60169796 | | CHEMBL_ID | CHEMBL2159741 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 934.56 | | XLogP3-AA | 8 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 12 | | Rotatable Bond Count | 17 | | Complexity | 1640 | | Topological Polar Surface Area (A^2) | 190 | | Heavy Atom Count | 65 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 7.7 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 22747598 | | Protein-Protein Interaction Modulator SVM score | 1.0139563 | | Predicted Log 10(IC50) values | 1.174487 | | 2D Structure |  |
Record No:306
|
| DB_ACCESS_NUMBER | PPIM1401 | | CID | 16098792 | | CHEMBL_ID | CHEMBL216089 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 462.54 | | XLogP3-AA | 5.6 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 9 | | Complexity | 828 | | Topological Polar Surface Area (A^2) | 112 | | Heavy Atom Count | 34 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17181155 | | Protein-Protein Interaction Modulator SVM score | 0.40340277 | | Predicted Log 10(IC50) values | 4.7274972 | | 2D Structure |  |
Record No:307
|
| DB_ACCESS_NUMBER | PPIM1402 | | CID | 16090306 | | CHEMBL_ID | CHEMBL216213 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 615.78 | | XLogP3-AA | 8.2 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 11 | | Complexity | 1010 | | Topological Polar Surface Area (A^2) | 99.3 | | Heavy Atom Count | 44 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 100000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17034116 | | Protein-Protein Interaction Modulator SVM score | 1.0678657 | | Predicted Log 10(IC50) values | 4.8826895 | | 2D Structure |  |
Record No:308
|
| DB_ACCESS_NUMBER | PPIM1403 | | CID | 71458867 | | CHEMBL_ID | CHEMBL2169898 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 810.45 | | XLogP3-AA | 6.7 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 13 | | Complexity | 1360 | | Topological Polar Surface Area (A^2) | 111 | | Heavy Atom Count | 57 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 802 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23030453 | | Protein-Protein Interaction Modulator SVM score | 1.2047196 | | Predicted Log 10(IC50) values | 3.3408281 | | 2D Structure |  |
Record No:309
|
| DB_ACCESS_NUMBER | PPIM1404 | | CID | 71451700 | | CHEMBL_ID | CHEMBL2169903 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 425.57 | | XLogP3-AA | 7.4 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 6 | | Complexity | 591 | | Topological Polar Surface Area (A^2) | 38.2 | | Heavy Atom Count | 32 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23047228 | | Protein-Protein Interaction Modulator SVM score | -1.2076815 | | Predicted Log 10(IC50) values | 4.9750092 | | 2D Structure |  |
Record No:310
|
| DB_ACCESS_NUMBER | PPIM1405 | | CID | 71453493 | | CHEMBL_ID | CHEMBL2170835 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 1051.6 | | XLogP3-AA | 8 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 16 | | Rotatable Bond Count | 17 | | Complexity | 1920 | | Topological Polar Surface Area (A^2) | 207 | | Heavy Atom Count | 71 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 7 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23030453 | | Protein-Protein Interaction Modulator SVM score | 1.0469872 | | Predicted Log 10(IC50) values | 1.7901014 | | 2D Structure |  |
Record No:311
|
| DB_ACCESS_NUMBER | PPIM1406 | | CID | 59054194 | | CHEMBL_ID | CHEMBL2170836 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 1065.6 | | XLogP3-AA | 8.2 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 16 | | Rotatable Bond Count | 17 | | Complexity | 1970 | | Topological Polar Surface Area (A^2) | 207 | | Heavy Atom Count | 72 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 18.6 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23030453 | | Protein-Protein Interaction Modulator SVM score | 1.0003887 | | Predicted Log 10(IC50) values | 2.1336629 | | 2D Structure |  |
Record No:312
|
| DB_ACCESS_NUMBER | PPIM1407 | | CID | 71456995 | | CHEMBL_ID | CHEMBL2170837 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 1065.6 | | XLogP3-AA | 8.3 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 16 | | Rotatable Bond Count | 18 | | Complexity | 1930 | | Topological Polar Surface Area (A^2) | 207 | | Heavy Atom Count | 72 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 5.4 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23030453 | | Protein-Protein Interaction Modulator SVM score | 1.093604 | | Predicted Log 10(IC50) values | 1.894648 | | 2D Structure |  |
Record No:313
|
| DB_ACCESS_NUMBER | PPIM1408 | | CID | 71458860 | | CHEMBL_ID | CHEMBL2170838 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 1079.7 | | XLogP3-AA | 8.7 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 16 | | Rotatable Bond Count | 18 | | Complexity | 1970 | | Topological Polar Surface Area (A^2) | 207 | | Heavy Atom Count | 73 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 3.9 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23030453 | | Protein-Protein Interaction Modulator SVM score | 1.0544482 | | Predicted Log 10(IC50) values | 2.1742968 | | 2D Structure |  |
Record No:314
|
| DB_ACCESS_NUMBER | PPIM1409 | | CID | 71453494 | | CHEMBL_ID | CHEMBL2170839 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 1079.7 | | XLogP3-AA | 8.8 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 16 | | Rotatable Bond Count | 19 | | Complexity | 1950 | | Topological Polar Surface Area (A^2) | 207 | | Heavy Atom Count | 73 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 8.2 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23030453 | | Protein-Protein Interaction Modulator SVM score | 1.1114505 | | Predicted Log 10(IC50) values | 2.0579311 | | 2D Structure |  |
Record No:315
|
| DB_ACCESS_NUMBER | PPIM1410 | | CID | 71460670 | | CHEMBL_ID | CHEMBL2170840 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 1093.7 | | XLogP3-AA | 9.2 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 16 | | Rotatable Bond Count | 20 | | Complexity | 1970 | | Topological Polar Surface Area (A^2) | 207 | | Heavy Atom Count | 74 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 6.3 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23030453 | | Protein-Protein Interaction Modulator SVM score | 1.0766506 | | Predicted Log 10(IC50) values | 2.2199914 | | 2D Structure |  |
Record No:316
|
| DB_ACCESS_NUMBER | PPIM1411 | | CID | 71453495 | | CHEMBL_ID | CHEMBL2170841 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 838.50 | | XLogP3-AA | 7.5 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 14 | | Complexity | 1410 | | Topological Polar Surface Area (A^2) | 111 | | Heavy Atom Count | 59 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1052 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23030453 | | Protein-Protein Interaction Modulator SVM score | 1.1243374 | | Predicted Log 10(IC50) values | 3.0284071 | | 2D Structure |  |
Record No:317
|
| DB_ACCESS_NUMBER | PPIM1412 | | CID | 71455205 | | CHEMBL_ID | CHEMBL2170842 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 912.48 | | XLogP3-AA | 7.1 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 13 | | Rotatable Bond Count | 13 | | Complexity | 1670 | | Topological Polar Surface Area (A^2) | 144 | | Heavy Atom Count | 62 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 136 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23030453 | | Protein-Protein Interaction Modulator SVM score | 1.0037159 | | Predicted Log 10(IC50) values | 1.7295421 | | 2D Structure |  |
Record No:318
|
| DB_ACCESS_NUMBER | PPIM1413 | | CID | 71460671 | | CHEMBL_ID | CHEMBL2170843 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 858.51 | | XLogP3-AA | 5.9 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 13 | | Complexity | 1570 | | Topological Polar Surface Area (A^2) | 144 | | Heavy Atom Count | 59 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1920 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23030453 | | Protein-Protein Interaction Modulator SVM score | 1.2422442 | | Predicted Log 10(IC50) values | 2.5569853 | | 2D Structure |  |
Record No:319
|
| DB_ACCESS_NUMBER | PPIM1414 | | CID | 71460672 | | CHEMBL_ID | CHEMBL2170844 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 872.54 | | XLogP3-AA | 6.3 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 14 | | Complexity | 1580 | | Topological Polar Surface Area (A^2) | 144 | | Heavy Atom Count | 60 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 828 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23030453 | | Protein-Protein Interaction Modulator SVM score | 1.2547258 | | Predicted Log 10(IC50) values | 2.3472428 | | 2D Structure |  |
Record No:320
|
| DB_ACCESS_NUMBER | PPIM1415 | | CID | 71453496 | | CHEMBL_ID | CHEMBL2170845 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 884.55 | | XLogP3-AA | 6.5 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 14 | | Complexity | 1650 | | Topological Polar Surface Area (A^2) | 144 | | Heavy Atom Count | 61 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 844 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23030453 | | Protein-Protein Interaction Modulator SVM score | 1.105994 | | Predicted Log 10(IC50) values | 2.0156228 | | 2D Structure |  |
Record No:321
|
| DB_ACCESS_NUMBER | PPIM1416 | | CID | 71451661 | | CHEMBL_ID | CHEMBL2170846 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 995.58 | | XLogP3-AA | 8.1 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 15 | | Rotatable Bond Count | 17 | | Complexity | 1800 | | Topological Polar Surface Area (A^2) | 186 | | Heavy Atom Count | 67 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 5.1 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23030453 | | Protein-Protein Interaction Modulator SVM score | 1.2051809 | | Predicted Log 10(IC50) values | 1.19503 | | 2D Structure |  |
Record No:322
|
| DB_ACCESS_NUMBER | PPIM1417 | | CID | 71458861 | | CHEMBL_ID | CHEMBL2170847 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 1037.6 | | XLogP3-AA | 7.7 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 16 | | Rotatable Bond Count | 17 | | Complexity | 1880 | | Topological Polar Surface Area (A^2) | 196 | | Heavy Atom Count | 70 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 10.3 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23030453 | | Protein-Protein Interaction Modulator SVM score | 1.0474017 | | Predicted Log 10(IC50) values | 1.5655531 | | 2D Structure |  |
Record No:323
|
| DB_ACCESS_NUMBER | PPIM1418 | | CID | 71456996 | | CHEMBL_ID | CHEMBL2170848 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 1007.6 | | XLogP3-AA | 8.2 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 15 | | Rotatable Bond Count | 17 | | Complexity | 1850 | | Topological Polar Surface Area (A^2) | 186 | | Heavy Atom Count | 68 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 7.5 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23030453 | | Protein-Protein Interaction Modulator SVM score | 1.026101 | | Predicted Log 10(IC50) values | 1.3855656 | | 2D Structure |  |
Record No:324
|
| DB_ACCESS_NUMBER | PPIM1419 | | CID | 71455206 | | CHEMBL_ID | CHEMBL2170849 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 1021.6 | | XLogP3-AA | 8.6 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 15 | | Rotatable Bond Count | 17 | | Complexity | 1860 | | Topological Polar Surface Area (A^2) | 186 | | Heavy Atom Count | 69 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 8.3 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23030453 | | Protein-Protein Interaction Modulator SVM score | 1.0316788 | | Predicted Log 10(IC50) values | 1.4645797 | | 2D Structure |  |
Record No:325
|
| DB_ACCESS_NUMBER | PPIM1420 | | CID | 71449846 | | CHEMBL_ID | CHEMBL2170850 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 1035.6 | | XLogP3-AA | 9 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 15 | | Rotatable Bond Count | 17 | | Complexity | 1880 | | Topological Polar Surface Area (A^2) | 186 | | Heavy Atom Count | 70 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 12.1 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23030453 | | Protein-Protein Interaction Modulator SVM score | 0.99938923 | | Predicted Log 10(IC50) values | 1.5988431 | | 2D Structure |  |
Record No:326
|
| DB_ACCESS_NUMBER | PPIM1421 | | CID | 71451662 | | CHEMBL_ID | CHEMBL2170851 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 1023.5 | | XLogP3-AA | 7.3 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 16 | | Rotatable Bond Count | 17 | | Complexity | 1880 | | Topological Polar Surface Area (A^2) | 207 | | Heavy Atom Count | 69 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 7.7 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23030453 | | Protein-Protein Interaction Modulator SVM score | 1.0058008 | | Predicted Log 10(IC50) values | 1.4828406 | | 2D Structure |  |
Record No:327
|
| DB_ACCESS_NUMBER | PPIM1422 | | CID | 71449847 | | CHEMBL_ID | CHEMBL2170852 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 825.42 | | XLogP3-AA | 6.5 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 12 | | Complexity | 1440 | | Topological Polar Surface Area (A^2) | 147 | | Heavy Atom Count | 58 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 117 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23030453 | | Protein-Protein Interaction Modulator SVM score | 1.2665008 | | Predicted Log 10(IC50) values | 2.8623615 | | 2D Structure |  |
Record No:328
|
| DB_ACCESS_NUMBER | PPIM1423 | | CID | 71456997 | | CHEMBL_ID | CHEMBL2170853 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 780.42 | | XLogP3-AA | 6.7 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 12 | | Complexity | 1300 | | Topological Polar Surface Area (A^2) | 102 | | Heavy Atom Count | 55 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 2200 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23030453 | | Protein-Protein Interaction Modulator SVM score | 1.0004307 | | Predicted Log 10(IC50) values | 3.8283367 | | 2D Structure |  |
Record No:329
|
| DB_ACCESS_NUMBER | PPIM1424 | | CID | 71455214 | | CHEMBL_ID | CHEMBL2171003 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 798.41 | | XLogP3-AA | 6.8 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 12 | | Complexity | 1340 | | Topological Polar Surface Area (A^2) | 102 | | Heavy Atom Count | 56 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 977 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23030453 | | Protein-Protein Interaction Modulator SVM score | 1.1293196 | | Predicted Log 10(IC50) values | 3.6241056 | | 2D Structure |  |
Record No:330
|
| DB_ACCESS_NUMBER | PPIM1425 | | CID | 71457007 | | CHEMBL_ID | CHEMBL2171004 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 814.87 | | XLogP3-AA | 7.3 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 12 | | Complexity | 1340 | | Topological Polar Surface Area (A^2) | 102 | | Heavy Atom Count | 56 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 660 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23030453 | | Protein-Protein Interaction Modulator SVM score | 1.1253285 | | Predicted Log 10(IC50) values | 3.3100605 | | 2D Structure |  |
Record No:331
|
| DB_ACCESS_NUMBER | PPIM1426 | | CID | 71455215 | | CHEMBL_ID | CHEMBL2171005 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 859.32 | | XLogP3-AA | 7.4 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 12 | | Complexity | 1340 | | Topological Polar Surface Area (A^2) | 102 | | Heavy Atom Count | 56 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 255 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23030453 | | Protein-Protein Interaction Modulator SVM score | 1.0002665 | | Predicted Log 10(IC50) values | 2.4869741 | | 2D Structure |  |
Record No:332
|
| DB_ACCESS_NUMBER | PPIM1427 | | CID | 71455216 | | CHEMBL_ID | CHEMBL2171006 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 848.42 | | XLogP3-AA | 7.6 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 11 | | Rotatable Bond Count | 12 | | Complexity | 1440 | | Topological Polar Surface Area (A^2) | 102 | | Heavy Atom Count | 59 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 582 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23030453 | | Protein-Protein Interaction Modulator SVM score | 1.0139864 | | Predicted Log 10(IC50) values | 3.1252998 | | 2D Structure |  |
Record No:333
|
| DB_ACCESS_NUMBER | PPIM1428 | | CID | 71451668 | | CHEMBL_ID | CHEMBL2171007 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 794.45 | | XLogP3-AA | 7.1 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 12 | | Complexity | 1340 | | Topological Polar Surface Area (A^2) | 102 | | Heavy Atom Count | 56 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 689 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23030453 | | Protein-Protein Interaction Modulator SVM score | 1.1271244 | | Predicted Log 10(IC50) values | 3.6979816 | | 2D Structure |  |
Record No:334
|
| DB_ACCESS_NUMBER | PPIM1429 | | CID | 71453503 | | CHEMBL_ID | CHEMBL2171008 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 808.48 | | XLogP3-AA | 7.5 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 13 | | Complexity | 1350 | | Topological Polar Surface Area (A^2) | 102 | | Heavy Atom Count | 57 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 621 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23030453 | | Protein-Protein Interaction Modulator SVM score | 1.1367174 | | Predicted Log 10(IC50) values | 3.4707099 | | 2D Structure |  |
Record No:335
|
| DB_ACCESS_NUMBER | PPIM1430 | | CID | 71453504 | | CHEMBL_ID | CHEMBL2171009 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 836.53 | | XLogP3-AA | 8.4 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 13 | | Complexity | 1430 | | Topological Polar Surface Area (A^2) | 102 | | Heavy Atom Count | 59 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 744 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23030453 | | Protein-Protein Interaction Modulator SVM score | 1.049967 | | Predicted Log 10(IC50) values | 3.3024956 | | 2D Structure |  |
Record No:336
|
| DB_ACCESS_NUMBER | PPIM1431 | | CID | 71449856 | | CHEMBL_ID | CHEMBL2171010 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 864.42 | | XLogP3-AA | 7.9 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 12 | | Rotatable Bond Count | 13 | | Complexity | 1460 | | Topological Polar Surface Area (A^2) | 111 | | Heavy Atom Count | 60 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 763 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23030453 | | Protein-Protein Interaction Modulator SVM score | 0.99977671 | | Predicted Log 10(IC50) values | 2.7830458 | | 2D Structure |  |
Record No:337
|
| DB_ACCESS_NUMBER | PPIM1432 | | CID | 71451669 | | CHEMBL_ID | CHEMBL2171011 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 824.48 | | XLogP3-AA | 7 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 14 | | Complexity | 1370 | | Topological Polar Surface Area (A^2) | 111 | | Heavy Atom Count | 58 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1624 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23030453 | | Protein-Protein Interaction Modulator SVM score | 1.1817237 | | Predicted Log 10(IC50) values | 3.1105864 | | 2D Structure |  |
Record No:338
|
| DB_ACCESS_NUMBER | PPIM1433 | | CID | 71455241 | | CHEMBL_ID | CHEMBL2171484 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 624.82 | | XLogP3-AA | 10.5 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 9 | | Complexity | 987 | | Topological Polar Surface Area (A^2) | 60.4 | | Heavy Atom Count | 47 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23047228 | | Protein-Protein Interaction Modulator SVM score | 1.0000954 | | Predicted Log 10(IC50) values | 4.6145492 | | 2D Structure |  |
Record No:339
|
| DB_ACCESS_NUMBER | PPIM1434 | | CID | 71451696 | | CHEMBL_ID | CHEMBL2171485 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 652.88 | | XLogP3-AA | 11.6 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 11 | | Complexity | 1020 | | Topological Polar Surface Area (A^2) | 60.4 | | Heavy Atom Count | 49 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23047228 | | Protein-Protein Interaction Modulator SVM score | 1.0234678 | | Predicted Log 10(IC50) values | 4.7510889 | | 2D Structure |  |
Record No:340
|
| DB_ACCESS_NUMBER | PPIM1435 | | CID | 71455242 | | CHEMBL_ID | CHEMBL2171486 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 640.82 | | XLogP3-AA | 9.7 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 9 | | Complexity | 1010 | | Topological Polar Surface Area (A^2) | 69.6 | | Heavy Atom Count | 48 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23047228 | | Protein-Protein Interaction Modulator SVM score | 1.0458594 | | Predicted Log 10(IC50) values | 4.7479691 | | 2D Structure |  |
Record No:341
|
| DB_ACCESS_NUMBER | PPIM1436 | | CID | 71451697 | | CHEMBL_ID | CHEMBL2171487 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 668.88 | | XLogP3-AA | 10.7 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 11 | | Complexity | 1040 | | Topological Polar Surface Area (A^2) | 69.6 | | Heavy Atom Count | 50 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23047228 | | Protein-Protein Interaction Modulator SVM score | 1.0003317 | | Predicted Log 10(IC50) values | 4.8304208 | | 2D Structure |  |
Record No:342
|
| DB_ACCESS_NUMBER | PPIM1437 | | CID | 71451698 | | CHEMBL_ID | CHEMBL2171488 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 411.54 | | XLogP3-AA | 6.8 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 5 | | Complexity | 577 | | Topological Polar Surface Area (A^2) | 38.2 | | Heavy Atom Count | 31 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23047228 | | Protein-Protein Interaction Modulator SVM score | -1.0811399 | | Predicted Log 10(IC50) values | 5.0236896 | | 2D Structure |  |
Record No:343
|
| DB_ACCESS_NUMBER | PPIM1438 | | CID | 71462421 | | CHEMBL_ID | CHEMBL2171489 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 427.54 | | XLogP3-AA | 6 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 5 | | Complexity | 596 | | Topological Polar Surface Area (A^2) | 47.5 | | Heavy Atom Count | 32 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23047228 | | Protein-Protein Interaction Modulator SVM score | -1.0611205 | | Predicted Log 10(IC50) values | 4.9693542 | | 2D Structure |  |
Record No:344
|
| DB_ACCESS_NUMBER | PPIM1439 | | CID | 71449886 | | CHEMBL_ID | CHEMBL2171490 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 425.57 | | XLogP3-AA | 7.4 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 6 | | Complexity | 591 | | Topological Polar Surface Area (A^2) | 38.2 | | Heavy Atom Count | 32 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23047228 | | Protein-Protein Interaction Modulator SVM score | -1.2076815 | | Predicted Log 10(IC50) values | 4.9750092 | | 2D Structure |  |
Record No:345
|
| DB_ACCESS_NUMBER | PPIM1440 | | CID | 71455243 | | CHEMBL_ID | CHEMBL2171491 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 441.57 | | XLogP3-AA | 6.5 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 6 | | Complexity | 610 | | Topological Polar Surface Area (A^2) | 47.5 | | Heavy Atom Count | 33 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23047228 | | Protein-Protein Interaction Modulator SVM score | -0.8613637 | | Predicted Log 10(IC50) values | 4.9214676 | | 2D Structure |  |
Record No:346
|
| DB_ACCESS_NUMBER | PPIM1441 | | CID | 71457032 | | CHEMBL_ID | CHEMBL2171492 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 624.82 | | XLogP3-AA | 10.5 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 9 | | Complexity | 987 | | Topological Polar Surface Area (A^2) | 60.4 | | Heavy Atom Count | 47 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23047228 | | Protein-Protein Interaction Modulator SVM score | 1.0000954 | | Predicted Log 10(IC50) values | 4.6145492 | | 2D Structure |  |
Record No:347
|
| DB_ACCESS_NUMBER | PPIM1442 | | CID | 71462422 | | CHEMBL_ID | CHEMBL2171493 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 652.88 | | XLogP3-AA | 11.6 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 11 | | Complexity | 1020 | | Topological Polar Surface Area (A^2) | 60.4 | | Heavy Atom Count | 49 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23047228 | | Protein-Protein Interaction Modulator SVM score | 1.0234678 | | Predicted Log 10(IC50) values | 4.7510889 | | 2D Structure |  |
Record No:348
|
| DB_ACCESS_NUMBER | PPIM1443 | | CID | 71453525 | | CHEMBL_ID | CHEMBL2171494 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 638.85 | | XLogP3-AA | 11 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 10 | | Complexity | 1000 | | Topological Polar Surface Area (A^2) | 60.4 | | Heavy Atom Count | 48 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23047228 | | Protein-Protein Interaction Modulator SVM score | 1.0066228 | | Predicted Log 10(IC50) values | 4.6667315 | | 2D Structure |  |
Record No:349
|
| DB_ACCESS_NUMBER | PPIM1444 | | CID | 71458895 | | CHEMBL_ID | CHEMBL2171495 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 638.85 | | XLogP3-AA | 11 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 10 | | Complexity | 1000 | | Topological Polar Surface Area (A^2) | 60.4 | | Heavy Atom Count | 48 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23047228 | | Protein-Protein Interaction Modulator SVM score | 1.0066228 | | Predicted Log 10(IC50) values | 4.6667315 | | 2D Structure |  |
Record No:350
|
| DB_ACCESS_NUMBER | PPIM1445 | | CID | 71453526 | | CHEMBL_ID | CHEMBL2171496 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 668.88 | | XLogP3-AA | 10.7 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 11 | | Complexity | 1040 | | Topological Polar Surface Area (A^2) | 69.6 | | Heavy Atom Count | 50 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23047228 | | Protein-Protein Interaction Modulator SVM score | 1.0003317 | | Predicted Log 10(IC50) values | 4.8304208 | | 2D Structure |  |
Record No:351
|
| DB_ACCESS_NUMBER | PPIM1446 | | CID | 71453527 | | CHEMBL_ID | CHEMBL2171497 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 654.85 | | XLogP3-AA | 10.2 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 10 | | Complexity | 1020 | | Topological Polar Surface Area (A^2) | 69.6 | | Heavy Atom Count | 49 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23047228 | | Protein-Protein Interaction Modulator SVM score | 1.0182434 | | Predicted Log 10(IC50) values | 4.7711069 | | 2D Structure |  |
Record No:352
|
| DB_ACCESS_NUMBER | PPIM1447 | | CID | 71451699 | | CHEMBL_ID | CHEMBL2171498 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 649.88 | | XLogP3-AA | 10.8 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 8 | | Complexity | 1060 | | Topological Polar Surface Area (A^2) | 54.4 | | Heavy Atom Count | 49 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23047228 | | Protein-Protein Interaction Modulator SVM score | 1.036735 | | Predicted Log 10(IC50) values | 4.9280645 | | 2D Structure |  |
Record No:353
|
| DB_ACCESS_NUMBER | PPIM1448 | | CID | 71455244 | | CHEMBL_ID | CHEMBL2171499 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 663.91 | | XLogP3-AA | 11.3 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 9 | | Complexity | 1070 | | Topological Polar Surface Area (A^2) | 54.4 | | Heavy Atom Count | 50 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23047228 | | Protein-Protein Interaction Modulator SVM score | 1.0119207 | | Predicted Log 10(IC50) values | 4.9484932 | | 2D Structure |  |
Record No:354
|
| DB_ACCESS_NUMBER | PPIM1449 | | CID | 71458896 | | CHEMBL_ID | CHEMBL2171500 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 681.88 | | XLogP3-AA | 9.1 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 8 | | Complexity | 1100 | | Topological Polar Surface Area (A^2) | 72.8 | | Heavy Atom Count | 51 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23047228 | | Protein-Protein Interaction Modulator SVM score | 1.0261115 | | Predicted Log 10(IC50) values | 4.9858177 | | 2D Structure |  |
Record No:355
|
| DB_ACCESS_NUMBER | PPIM1450 | | CID | 71455245 | | CHEMBL_ID | CHEMBL2171501 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 695.90 | | XLogP3-AA | 9.6 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 9 | | Complexity | 1110 | | Topological Polar Surface Area (A^2) | 72.8 | | Heavy Atom Count | 52 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23047228 | | Protein-Protein Interaction Modulator SVM score | 1.0283424 | | Predicted Log 10(IC50) values | 4.9402257 | | 2D Structure |  |
Record No:356
|
| DB_ACCESS_NUMBER | PPIM1451 | | CID | 71458897 | | CHEMBL_ID | CHEMBL2171502 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 665.88 | | XLogP3-AA | 9.9 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 8 | | Complexity | 1080 | | Topological Polar Surface Area (A^2) | 63.6 | | Heavy Atom Count | 50 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23047228 | | Protein-Protein Interaction Modulator SVM score | 1.011392 | | Predicted Log 10(IC50) values | 4.9857676 | | 2D Structure |  |
Record No:357
|
| DB_ACCESS_NUMBER | PPIM1452 | | CID | 71453528 | | CHEMBL_ID | CHEMBL2171503 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 679.90 | | XLogP3-AA | 10.5 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 9 | | Complexity | 1090 | | Topological Polar Surface Area (A^2) | 63.6 | | Heavy Atom Count | 51 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23047228 | | Protein-Protein Interaction Modulator SVM score | 0.99949144 | | Predicted Log 10(IC50) values | 4.976139 | | 2D Structure |  |
Record No:358
|
| DB_ACCESS_NUMBER | PPIM1453 | | CID | 71458898 | | CHEMBL_ID | CHEMBL2171504 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 665.88 | | XLogP3-AA | 9.9 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 8 | | Complexity | 1080 | | Topological Polar Surface Area (A^2) | 63.6 | | Heavy Atom Count | 50 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23047228 | | Protein-Protein Interaction Modulator SVM score | 1.011392 | | Predicted Log 10(IC50) values | 4.9857676 | | 2D Structure |  |
Record No:359
|
| DB_ACCESS_NUMBER | PPIM1454 | | CID | 71449887 | | CHEMBL_ID | CHEMBL2171505 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 679.90 | | XLogP3-AA | 10.5 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 9 | | Complexity | 1090 | | Topological Polar Surface Area (A^2) | 63.6 | | Heavy Atom Count | 51 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23047228 | | Protein-Protein Interaction Modulator SVM score | 0.99949144 | | Predicted Log 10(IC50) values | 4.976139 | | 2D Structure |  |
Record No:360
|
| DB_ACCESS_NUMBER | PPIM1455 | | CID | 71455246 | | CHEMBL_ID | CHEMBL2171506 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 441.57 | | XLogP3-AA | 6.5 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 6 | | Complexity | 610 | | Topological Polar Surface Area (A^2) | 47.5 | | Heavy Atom Count | 33 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23047228 | | Protein-Protein Interaction Modulator SVM score | -0.8613637 | | Predicted Log 10(IC50) values | 4.9214676 | | 2D Structure |  |
Record No:361
|
| DB_ACCESS_NUMBER | PPIM1456 | | CID | 71451701 | | CHEMBL_ID | CHEMBL2171507 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 453.63 | | XLogP3-AA | 8 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 6 | | Complexity | 647 | | Topological Polar Surface Area (A^2) | 38.2 | | Heavy Atom Count | 34 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23047228 | | Protein-Protein Interaction Modulator SVM score | -0.23927248 | | Predicted Log 10(IC50) values | 4.8252824 | | 2D Structure |  |
Record No:362
|
| DB_ACCESS_NUMBER | PPIM1457 | | CID | 71462423 | | CHEMBL_ID | CHEMBL2171508 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 469.62 | | XLogP3-AA | 7.1 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 6 | | Complexity | 666 | | Topological Polar Surface Area (A^2) | 47.5 | | Heavy Atom Count | 35 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23047228 | | Protein-Protein Interaction Modulator SVM score | 0.49594206 | | Predicted Log 10(IC50) values | 4.7575227 | | 2D Structure |  |
Record No:363
|
| DB_ACCESS_NUMBER | PPIM1458 | | CID | 71455247 | | CHEMBL_ID | CHEMBL2171509 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 436.60 | | XLogP3-AA | 7.1 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 4 | | Complexity | 640 | | Topological Polar Surface Area (A^2) | 32.3 | | Heavy Atom Count | 33 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23047228 | | Protein-Protein Interaction Modulator SVM score | -0.75704577 | | Predicted Log 10(IC50) values | 4.8874547 | | 2D Structure |  |
Record No:364
|
| DB_ACCESS_NUMBER | PPIM1459 | | CID | 71449888 | | CHEMBL_ID | CHEMBL2171510 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 468.60 | | XLogP3-AA | 5.4 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 4 | | Complexity | 680 | | Topological Polar Surface Area (A^2) | 50.7 | | Heavy Atom Count | 35 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23047228 | | Protein-Protein Interaction Modulator SVM score | 0.72001347 | | Predicted Log 10(IC50) values | 4.7385939 | | 2D Structure |  |
Record No:365
|
| DB_ACCESS_NUMBER | PPIM1460 | | CID | 16090305 | | CHEMBL_ID | CHEMBL217223 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 475.51 | | XLogP3-AA | 5 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 6 | | Complexity | 763 | | Topological Polar Surface Area (A^2) | 132 | | Heavy Atom Count | 34 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1600 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17034116 | | Protein-Protein Interaction Modulator SVM score | 0.44103568 | | Predicted Log 10(IC50) values | 4.8099466 | | 2D Structure |  |
Record No:366
|
| DB_ACCESS_NUMBER | PPIM1461 | | CID | 11455910 | | CHEMBL_ID | CHEMBL217354 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 573.70 | | XLogP3-AA | 7.8 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 8 | | Complexity | 963 | | Topological Polar Surface Area (A^2) | 132 | | Heavy Atom Count | 41 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 2.62 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17034116 | | Protein-Protein Interaction Modulator SVM score | 1.0591943 | | Predicted Log 10(IC50) values | 4.9034592 | | 2D Structure |  |
Record No:367
|
| DB_ACCESS_NUMBER | PPIM1462 | | CID | 16109098 | | CHEMBL_ID | CHEMBL217960 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 796.97 | | XLogP3-AA | 8.5 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 11 | | Rotatable Bond Count | 15 | | Complexity | 1320 | | Topological Polar Surface Area (A^2) | 165 | | Heavy Atom Count | 56 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 60 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.3201311 | | Predicted Log 10(IC50) values | 2.6972634 | | 2D Structure |  |
Record No:368
|
| DB_ACCESS_NUMBER | PPIM1463 | | CID | 71459209 | | CHEMBL_ID | CHEMBL2180317 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 427.26 | | XLogP3-AA | 4.9 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 2 | | Complexity | 562 | | Topological Polar Surface Area (A^2) | 99.9 | | Heavy Atom Count | 26 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23167494 | | Protein-Protein Interaction Modulator SVM score | 0.68288442 | | Predicted Log 10(IC50) values | 4.9193017 | | 2D Structure |  |
Record No:369
|
| DB_ACCESS_NUMBER | PPIM1464 | | CID | 71452025 | | CHEMBL_ID | CHEMBL2180318 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 362.39 | | XLogP3-AA | 4.6 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 2 | | Complexity | 556 | | Topological Polar Surface Area (A^2) | 99.9 | | Heavy Atom Count | 26 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23167494 | | Protein-Protein Interaction Modulator SVM score | 1.0007415 | | Predicted Log 10(IC50) values | 5.030058 | | 2D Structure |  |
Record No:370
|
| DB_ACCESS_NUMBER | PPIM1465 | | CID | 71453826 | | CHEMBL_ID | CHEMBL2180319 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 348.37 | | XLogP3-AA | 4.2 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 2 | | Complexity | 530 | | Topological Polar Surface Area (A^2) | 99.9 | | Heavy Atom Count | 25 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23167494 | | Protein-Protein Interaction Modulator SVM score | 0.9394683 | | Predicted Log 10(IC50) values | 5.0358895 | | 2D Structure |  |
Record No:371
|
| DB_ACCESS_NUMBER | PPIM1466 | | CID | 71459210 | | CHEMBL_ID | CHEMBL2180320 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 390.45 | | XLogP3-AA | 5.4 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 3 | | Complexity | 597 | | Topological Polar Surface Area (A^2) | 99.9 | | Heavy Atom Count | 28 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 3250 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23167494 | | Protein-Protein Interaction Modulator SVM score | 0.42096661 | | Predicted Log 10(IC50) values | 5.0003738 | | 2D Structure |  |
Record No:372
|
| DB_ACCESS_NUMBER | PPIM1467 | | CID | 71452026 | | CHEMBL_ID | CHEMBL2180321 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 319.11 | | XLogP3-AA | 2.8 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 0 | | Complexity | 410 | | Topological Polar Surface Area (A^2) | 74.6 | | Heavy Atom Count | 19 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23167494 | | Protein-Protein Interaction Modulator SVM score | -0.99497687 | | Predicted Log 10(IC50) values | 5.0017605 | | 2D Structure |  |
Record No:373
|
| DB_ACCESS_NUMBER | PPIM1468 | | CID | 11031986 | | CHEMBL_ID | CHEMBL2180322 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 240.21 | | XLogP3-AA | 2.7 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 0 | | Complexity | 342 | | Topological Polar Surface Area (A^2) | 74.6 | | Heavy Atom Count | 18 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23167494 | | Protein-Protein Interaction Modulator SVM score | -1.0050741 | | Predicted Log 10(IC50) values | 5.2864292 | | 2D Structure |  |
Record No:374
|
| DB_ACCESS_NUMBER | PPIM1469 | | CID | 16109097 | | CHEMBL_ID | CHEMBL218408 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 813.42 | | XLogP3-AA | 9 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 15 | | Complexity | 1330 | | Topological Polar Surface Area (A^2) | 165 | | Heavy Atom Count | 56 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 140 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.2997015 | | Predicted Log 10(IC50) values | 2.395355 | | 2D Structure |  |
Record No:375
|
| DB_ACCESS_NUMBER | PPIM1470 | | CID | 16109161 | | CHEMBL_ID | CHEMBL218524 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 813.42 | | XLogP3-AA | 9 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 15 | | Complexity | 1330 | | Topological Polar Surface Area (A^2) | 165 | | Heavy Atom Count | 56 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 60 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.2997015 | | Predicted Log 10(IC50) values | 2.395355 | | 2D Structure |  |
Record No:376
|
| DB_ACCESS_NUMBER | PPIM1471 | | CID | 16098795 | | CHEMBL_ID | CHEMBL219234 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 398.45 | | XLogP3-AA | 4.3 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 8 | | Complexity | 703 | | Topological Polar Surface Area (A^2) | 112 | | Heavy Atom Count | 29 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17181155 | | Protein-Protein Interaction Modulator SVM score | -0.30748977 | | Predicted Log 10(IC50) values | 4.8987585 | | 2D Structure |  |
Record No:377
|
| DB_ACCESS_NUMBER | PPIM1472 | | CID | 16098791 | | CHEMBL_ID | CHEMBL219366 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 406.43 | | XLogP3-AA | 3.9 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 8 | | Complexity | 718 | | Topological Polar Surface Area (A^2) | 112 | | Heavy Atom Count | 30 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17181155 | | Protein-Protein Interaction Modulator SVM score | -0.33978778 | | Predicted Log 10(IC50) values | 4.874063 | | 2D Structure |  |
Record No:378
|
| DB_ACCESS_NUMBER | PPIM1473 | | CID | 16204197 | | CHEMBL_ID | CHEMBL219775 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 510.60 | | XLogP3-AA | 4.4 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 7 | | Complexity | 840 | | Topological Polar Surface Area (A^2) | 136 | | Heavy Atom Count | 36 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 6600 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17378545 | | Protein-Protein Interaction Modulator SVM score | 0.95257139 | | Predicted Log 10(IC50) values | 4.7745605 | | 2D Structure |  |
Record No:379
|
| DB_ACCESS_NUMBER | PPIM1474 | | CID | 16204196 | | CHEMBL_ID | CHEMBL220055 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 327.38 | | XLogP3-AA | 3.5 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 2 | | Complexity | 455 | | Topological Polar Surface Area (A^2) | 81 | | Heavy Atom Count | 24 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 38200 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17378545 | | Protein-Protein Interaction Modulator SVM score | -0.67746873 | | Predicted Log 10(IC50) values | 5.0427678 | | 2D Structure |  |
Record No:380
|
| DB_ACCESS_NUMBER | PPIM1475 | | CID | 182498 | | CHEMBL_ID | CHEMBL220296 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 330.34 | | XLogP3-AA | 2.3 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 7 | | Complexity | 577 | | Topological Polar Surface Area (A^2) | 112 | | Heavy Atom Count | 24 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17181155 | | Protein-Protein Interaction Modulator SVM score | 0.38311979 | | Predicted Log 10(IC50) values | 5.0663721 | | 2D Structure |  |
Record No:381
|
| DB_ACCESS_NUMBER | PPIM1476 | | CID | 16098789 | | CHEMBL_ID | CHEMBL220350 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 344.36 | | XLogP3-AA | 2.7 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 7 | | Complexity | 606 | | Topological Polar Surface Area (A^2) | 112 | | Heavy Atom Count | 25 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17181155 | | Protein-Protein Interaction Modulator SVM score | 0.2438074 | | Predicted Log 10(IC50) values | 5.0369729 | | 2D Structure |  |
Record No:382
|
| DB_ACCESS_NUMBER | PPIM1477 | | CID | 16109062 | | CHEMBL_ID | CHEMBL221218 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 711.93 | | XLogP3-AA | 7.8 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 15 | | Complexity | 1150 | | Topological Polar Surface Area (A^2) | 171 | | Heavy Atom Count | 49 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 440 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.108122 | | Predicted Log 10(IC50) values | 4.3491639 | | 2D Structure |  |
Record No:383
|
| DB_ACCESS_NUMBER | PPIM1478 | | CID | 16109068 | | CHEMBL_ID | CHEMBL221294 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 808.02 | | XLogP3-AA | 9.3 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 16 | | Complexity | 1350 | | Topological Polar Surface Area (A^2) | 171 | | Heavy Atom Count | 57 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 60 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.3561511 | | Predicted Log 10(IC50) values | 2.4648847 | | 2D Structure |  |
Record No:384
|
| DB_ACCESS_NUMBER | PPIM1479 | | CID | 16109069 | | CHEMBL_ID | CHEMBL221295 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 808.02 | | XLogP3-AA | 9.3 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 16 | | Complexity | 1340 | | Topological Polar Surface Area (A^2) | 171 | | Heavy Atom Count | 57 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 160 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.3344328 | | Predicted Log 10(IC50) values | 2.4385345 | | 2D Structure |  |
Record No:385
|
| DB_ACCESS_NUMBER | PPIM1480 | | CID | 2710 | | CHEMBL_ID | CHEMBL22150 | | NSC_ID | NSC25246 | | PDB_CODE | | | Molecular Weight (g/mol) | 300.83 | | XLogP3-AA | 4.5 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 2 | | Rotatable Bond Count | 3 | | Complexity | 300 | | Topological Polar Surface Area (A^2) | 6.5 | | Heavy Atom Count | 21 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (Drug and useful in treatment in sickness, nausea and cancer) | | Off Targets | HRH1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20870405 | | Protein-Protein Interaction Modulator SVM score | -1.0348607 | | Predicted Log 10(IC50) values | 5.0995289 | | 2D Structure |  |
Record No:386
|
| DB_ACCESS_NUMBER | PPIM1481 | | CID | 16109152 | | CHEMBL_ID | CHEMBL221708 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 700.87 | | XLogP3-AA | 6.7 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 13 | | Complexity | 1180 | | Topological Polar Surface Area (A^2) | 174 | | Heavy Atom Count | 49 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 700 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.0388805 | | Predicted Log 10(IC50) values | 4.3391777 | | 2D Structure |  |
Record No:387
|
| DB_ACCESS_NUMBER | PPIM1482 | | CID | 16109095 | | CHEMBL_ID | CHEMBL221750 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 779.97 | | XLogP3-AA | 7.3 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 11 | | Rotatable Bond Count | 15 | | Complexity | 1290 | | Topological Polar Surface Area (A^2) | 177 | | Heavy Atom Count | 55 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 81 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.2582242 | | Predicted Log 10(IC50) values | 2.8474799 | | 2D Structure |  |
Record No:388
|
| DB_ACCESS_NUMBER | PPIM1483 | | CID | 16109153 | | CHEMBL_ID | CHEMBL221805 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 775.98 | | XLogP3-AA | 9.4 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 14 | | Complexity | 1340 | | Topological Polar Surface Area (A^2) | 161 | | Heavy Atom Count | 55 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 83 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.4158181 | | Predicted Log 10(IC50) values | 3.2018121 | | 2D Structure |  |
Record No:389
|
| DB_ACCESS_NUMBER | PPIM1484 | | CID | 16109159 | | CHEMBL_ID | CHEMBL221854 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 770.88 | | XLogP3-AA | 7.7 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 13 | | Rotatable Bond Count | 14 | | Complexity | 1260 | | Topological Polar Surface Area (A^2) | 165 | | Heavy Atom Count | 53 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 85 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21807512 | | Protein-Protein Interaction Modulator SVM score | 1.2327249 | | Predicted Log 10(IC50) values | 3.1901655 | | 2D Structure |  |
Record No:390
|
| DB_ACCESS_NUMBER | PPIM1485 | | CID | 16109091 | | CHEMBL_ID | CHEMBL221855 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 748.97 | | XLogP3-AA | 7.3 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 11 | | Rotatable Bond Count | 15 | | Complexity | 1180 | | Topological Polar Surface Area (A^2) | 190 | | Heavy Atom Count | 51 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 60 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.0007061 | | Predicted Log 10(IC50) values | 3.6086111 | | 2D Structure |  |
Record No:391
|
| DB_ACCESS_NUMBER | PPIM1486 | | CID | 16109092 | | CHEMBL_ID | CHEMBL221856 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 800.05 | | XLogP3-AA | 8.6 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 11 | | Rotatable Bond Count | 16 | | Complexity | 1300 | | Topological Polar Surface Area (A^2) | 177 | | Heavy Atom Count | 56 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 370 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.2178392 | | Predicted Log 10(IC50) values | 2.4678708 | | 2D Structure |  |
Record No:392
|
| DB_ACCESS_NUMBER | PPIM1487 | | CID | 16109151 | | CHEMBL_ID | CHEMBL222069 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 767.88 | | XLogP3-AA | 8.6 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 12 | | Rotatable Bond Count | 13 | | Complexity | 1310 | | Topological Polar Surface Area (A^2) | 161 | | Heavy Atom Count | 53 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1300 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.3580429 | | Predicted Log 10(IC50) values | 3.2878537 | | 2D Structure |  |
Record No:393
|
| DB_ACCESS_NUMBER | PPIM1488 | | CID | 16735295 | | CHEMBL_ID | CHEMBL226578 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 602.63 | | XLogP3-AA | 7.3 | | Hydrogen Bond Donor Count | 6 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 6 | | Complexity | 1080 | | Topological Polar Surface Area (A^2) | 174 | | Heavy Atom Count | 44 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 110 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17552510 | | Protein-Protein Interaction Modulator SVM score | 0.99940578 | | Predicted Log 10(IC50) values | 5.1086725 | | 2D Structure |  |
Record No:394
|
| DB_ACCESS_NUMBER | PPIM1489 | | CID | 16735541 | | CHEMBL_ID | CHEMBL226678 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 264.27 | | XLogP3-AA | 3 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 2 | | Complexity | 389 | | Topological Polar Surface Area (A^2) | 87 | | Heavy Atom Count | 19 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 30000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17552510 | | Protein-Protein Interaction Modulator SVM score | -0.9894417 | | Predicted Log 10(IC50) values | 5.1912313 | | 2D Structure |  |
Record No:395
|
| DB_ACCESS_NUMBER | PPIM1490 | | CID | 16737376 | | CHEMBL_ID | CHEMBL226679 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 686.79 | | XLogP3-AA | 8.2 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 12 | | Complexity | 1170 | | Topological Polar Surface Area (A^2) | 108 | | Heavy Atom Count | 50 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 100000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17552510 | | Protein-Protein Interaction Modulator SVM score | 1.175185 | | Predicted Log 10(IC50) values | 4.9000007 | | 2D Structure |  |
Record No:396
|
| DB_ACCESS_NUMBER | PPIM1491 | | CID | 71717322 | | CHEMBL_ID | CHEMBL2312467 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 392.47 | | XLogP3-AA | 4 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 5 | | Complexity | 740 | | Topological Polar Surface Area (A^2) | 84.3 | | Heavy Atom Count | 28 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 2100 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23206987 | | Protein-Protein Interaction Modulator SVM score | 0.079016326 | | Predicted Log 10(IC50) values | 4.8402348 | | 2D Structure |  |
Record No:397
|
| DB_ACCESS_NUMBER | PPIM1492 | | CID | 71716725 | | CHEMBL_ID | CHEMBL2312468 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 378.44 | | XLogP3-AA | 3.5 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 4 | | Complexity | 725 | | Topological Polar Surface Area (A^2) | 84.3 | | Heavy Atom Count | 27 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 2200 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23206987 | | Protein-Protein Interaction Modulator SVM score | -0.048435124 | | Predicted Log 10(IC50) values | 4.8897273 | | 2D Structure |  |
Record No:398
|
| DB_ACCESS_NUMBER | PPIM1493 | | CID | 71508351 | | CHEMBL_ID | CHEMBL2312469 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 427.56 | | XLogP3-AA | 6.4 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 8 | | Complexity | 739 | | Topological Polar Surface Area (A^2) | 92.8 | | Heavy Atom Count | 31 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 30 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23206987 | | Protein-Protein Interaction Modulator SVM score | 0.17486885 | | Predicted Log 10(IC50) values | 4.7998545 | | 2D Structure |  |
Record No:399
|
| DB_ACCESS_NUMBER | PPIM1494 | | CID | 71508352 | | CHEMBL_ID | CHEMBL2312470 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 461.58 | | XLogP3-AA | 6.4 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 7 | | Complexity | 823 | | Topological Polar Surface Area (A^2) | 92.8 | | Heavy Atom Count | 34 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 10 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23206987 | | Protein-Protein Interaction Modulator SVM score | 0.59391521 | | Predicted Log 10(IC50) values | 4.6409808 | | 2D Structure |  |
Record No:400
|
| DB_ACCESS_NUMBER | PPIM1495 | | CID | 71508353 | | CHEMBL_ID | CHEMBL2312471 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 414.52 | | XLogP3-AA | 6 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 7 | | Complexity | 725 | | Topological Polar Surface Area (A^2) | 76 | | Heavy Atom Count | 30 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 150 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23206987 | | Protein-Protein Interaction Modulator SVM score | 0.20932081 | | Predicted Log 10(IC50) values | 4.8257032 | | 2D Structure |  |
Record No:401
|
| DB_ACCESS_NUMBER | PPIM1496 | | CID | 71508354 | | CHEMBL_ID | CHEMBL2312472 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 442.57 | | XLogP3-AA | 7.1 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 9 | | Complexity | 755 | | Topological Polar Surface Area (A^2) | 76 | | Heavy Atom Count | 32 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 78 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23206987 | | Protein-Protein Interaction Modulator SVM score | 0.63246677 | | Predicted Log 10(IC50) values | 4.7089709 | | 2D Structure |  |
Record No:402
|
| DB_ACCESS_NUMBER | PPIM1497 | | CID | 71716726 | | CHEMBL_ID | CHEMBL2312473 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 478.56 | | XLogP3-AA | 6.6 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 8 | | Complexity | 843 | | Topological Polar Surface Area (A^2) | 96.2 | | Heavy Atom Count | 35 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 42 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23206987 | | Protein-Protein Interaction Modulator SVM score | 0.75190174 | | Predicted Log 10(IC50) values | 4.6276267 | | 2D Structure |  |
Record No:403
|
| DB_ACCESS_NUMBER | PPIM1498 | | CID | 71508407 | | CHEMBL_ID | CHEMBL2312474 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 410.51 | | XLogP3-AA | 6.6 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 7 | | Complexity | 746 | | Topological Polar Surface Area (A^2) | 50.7 | | Heavy Atom Count | 31 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 141 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23206987 | | Protein-Protein Interaction Modulator SVM score | 0.60498058 | | Predicted Log 10(IC50) values | 4.7452981 | | 2D Structure |  |
Record No:404
|
| DB_ACCESS_NUMBER | PPIM1499 | | CID | 71508408 | | CHEMBL_ID | CHEMBL2312475 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 438.57 | | XLogP3-AA | 7.7 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 9 | | Complexity | 777 | | Topological Polar Surface Area (A^2) | 50.7 | | Heavy Atom Count | 33 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 75 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23206987 | | Protein-Protein Interaction Modulator SVM score | 1.0049138 | | Predicted Log 10(IC50) values | 4.5930487 | | 2D Structure |  |
Record No:405
|
| DB_ACCESS_NUMBER | PPIM1500 | | CID | 56652292 | | CHEMBL_ID | CHEMBL2312476 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 472.58 | | XLogP3-AA | 7.7 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 8 | | Complexity | 861 | | Topological Polar Surface Area (A^2) | 50.7 | | Heavy Atom Count | 36 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 37 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23206987 | | Protein-Protein Interaction Modulator SVM score | 1.1626948 | | Predicted Log 10(IC50) values | 4.3909742 | | 2D Structure |  |
Record No:406
|
| DB_ACCESS_NUMBER | PPIM1501 | | CID | 71508301 | | CHEMBL_ID | CHEMBL2312478 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 363.47 | | XLogP3-AA | 4 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 3 | | Complexity | 664 | | Topological Polar Surface Area (A^2) | 70 | | Heavy Atom Count | 26 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 2500 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23206987 | | Protein-Protein Interaction Modulator SVM score | -0.55650622 | | Predicted Log 10(IC50) values | 5.0585647 | | 2D Structure |  |
Record No:407
|
| DB_ACCESS_NUMBER | PPIM1502 | | CID | 71508302 | | CHEMBL_ID | CHEMBL2312479 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 411.52 | | XLogP3-AA | 4.7 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 4 | | Complexity | 750 | | Topological Polar Surface Area (A^2) | 70 | | Heavy Atom Count | 30 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 521 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23206987 | | Protein-Protein Interaction Modulator SVM score | 0.42067596 | | Predicted Log 10(IC50) values | 4.76792 | | 2D Structure |  |
Record No:408
|
| DB_ACCESS_NUMBER | PPIM1503 | | CID | 71508304 | | CHEMBL_ID | CHEMBL2312480 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 467.63 | | XLogP3-AA | 6.4 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 8 | | Complexity | 810 | | Topological Polar Surface Area (A^2) | 70 | | Heavy Atom Count | 34 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1100 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23206987 | | Protein-Protein Interaction Modulator SVM score | 0.90732456 | | Predicted Log 10(IC50) values | 4.5422422 | | 2D Structure |  |
Record No:409
|
| DB_ACCESS_NUMBER | PPIM1504 | | CID | 56652290 | | CHEMBL_ID | CHEMBL2312481 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 377.50 | | XLogP3-AA | 4.5 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 5 | | Complexity | 667 | | Topological Polar Surface Area (A^2) | 70 | | Heavy Atom Count | 27 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 79 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23206987 | | Protein-Protein Interaction Modulator SVM score | -0.64715464 | | Predicted Log 10(IC50) values | 5.020973 | | 2D Structure |  |
Record No:410
|
| DB_ACCESS_NUMBER | PPIM1505 | | CID | 71508300 | | CHEMBL_ID | CHEMBL2312482 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 405.56 | | XLogP3-AA | 5.6 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 7 | | Complexity | 696 | | Topological Polar Surface Area (A^2) | 70 | | Heavy Atom Count | 29 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 37 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23206987 | | Protein-Protein Interaction Modulator SVM score | -0.11870012 | | Predicted Log 10(IC50) values | 4.9014276 | | 2D Structure |  |
Record No:411
|
| DB_ACCESS_NUMBER | PPIM1506 | | CID | 56652291 | | CHEMBL_ID | CHEMBL2312483 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 439.57 | | XLogP3-AA | 5.5 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 6 | | Complexity | 780 | | Topological Polar Surface Area (A^2) | 70 | | Heavy Atom Count | 32 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 15 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23206987 | | Protein-Protein Interaction Modulator SVM score | 0.70867111 | | Predicted Log 10(IC50) values | 4.6494397 | | 2D Structure |  |
Record No:412
|
| DB_ACCESS_NUMBER | PPIM1507 | | CID | 71508350 | | CHEMBL_ID | CHEMBL2312484 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 399.51 | | XLogP3-AA | 5.3 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 6 | | Complexity | 709 | | Topological Polar Surface Area (A^2) | 92.8 | | Heavy Atom Count | 29 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 50 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23206987 | | Protein-Protein Interaction Modulator SVM score | -0.17029674 | | Predicted Log 10(IC50) values | 4.8876374 | | 2D Structure |  |
Record No:413
|
| DB_ACCESS_NUMBER | PPIM1508 | | CID | 71545828 | | CHEMBL_ID | CHEMBL2314172 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 435.52 | | XLogP3-AA | 7 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 8 | | Complexity | 632 | | Topological Polar Surface Area (A^2) | 51.5 | | Heavy Atom Count | 33 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23244564 | | Protein-Protein Interaction Modulator SVM score | -0.54218571 | | Predicted Log 10(IC50) values | 4.9194956 | | 2D Structure |  |
Record No:414
|
| DB_ACCESS_NUMBER | PPIM1509 | | CID | 70680245 | | CHEMBL_ID | CHEMBL2314173 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 374.87 | | XLogP3-AA | 6.4 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 6 | | Complexity | 448 | | Topological Polar Surface Area (A^2) | 74.8 | | Heavy Atom Count | 25 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23244564 | | Protein-Protein Interaction Modulator SVM score | -0.37138965 | | Predicted Log 10(IC50) values | 4.8253042 | | 2D Structure |  |
Record No:415
|
| DB_ACCESS_NUMBER | PPIM1510 | | CID | 71545993 | | CHEMBL_ID | CHEMBL2314176 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 409.32 | | XLogP3-AA | 7.1 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 6 | | Complexity | 480 | | Topological Polar Surface Area (A^2) | 74.8 | | Heavy Atom Count | 26 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23244564 | | Protein-Protein Interaction Modulator SVM score | 0.24009877 | | Predicted Log 10(IC50) values | 4.7960645 | | 2D Structure |  |
Record No:416
|
| DB_ACCESS_NUMBER | PPIM1511 | | CID | 71545994 | | CHEMBL_ID | CHEMBL2314177 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 396.88 | | XLogP3-AA | 7 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 6 | | Complexity | 516 | | Topological Polar Surface Area (A^2) | 74.8 | | Heavy Atom Count | 27 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23244564 | | Protein-Protein Interaction Modulator SVM score | 0.93406316 | | Predicted Log 10(IC50) values | 4.9377195 | | 2D Structure |  |
Record No:417
|
| DB_ACCESS_NUMBER | PPIM1512 | | CID | 71545330 | | CHEMBL_ID | CHEMBL2314191 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 343.80 | | XLogP3-AA | 5.2 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 6 | | Complexity | 433 | | Topological Polar Surface Area (A^2) | 62.3 | | Heavy Atom Count | 24 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23244564 | | Protein-Protein Interaction Modulator SVM score | -0.87087862 | | Predicted Log 10(IC50) values | 4.9724709 | | 2D Structure |  |
Record No:418
|
| DB_ACCESS_NUMBER | PPIM1513 | | CID | 71545486 | | CHEMBL_ID | CHEMBL2314193 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 357.83 | | XLogP3-AA | 5.5 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 6 | | Complexity | 448 | | Topological Polar Surface Area (A^2) | 62.3 | | Heavy Atom Count | 25 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23244564 | | Protein-Protein Interaction Modulator SVM score | -0.54500664 | | Predicted Log 10(IC50) values | 4.9420414 | | 2D Structure |  |
Record No:419
|
| DB_ACCESS_NUMBER | PPIM1514 | | CID | 25100119 | | CHEMBL_ID | CHEMBL2314198 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 345.39 | | XLogP3-AA | 5.4 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 6 | | Complexity | 482 | | Topological Polar Surface Area (A^2) | 62.3 | | Heavy Atom Count | 26 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23244564 | | Protein-Protein Interaction Modulator SVM score | -0.035380495 | | Predicted Log 10(IC50) values | 5.0956412 | | 2D Structure |  |
Record No:420
|
| DB_ACCESS_NUMBER | PPIM1515 | | CID | 71545651 | | CHEMBL_ID | CHEMBL2314208 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 378.24 | | XLogP3-AA | 5.8 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 6 | | Complexity | 464 | | Topological Polar Surface Area (A^2) | 62.3 | | Heavy Atom Count | 25 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23244564 | | Protein-Protein Interaction Modulator SVM score | -0.083115077 | | Predicted Log 10(IC50) values | 4.8927063 | | 2D Structure |  |
Record No:421
|
| DB_ACCESS_NUMBER | PPIM1516 | | CID | 70680244 | | CHEMBL_ID | CHEMBL2314209 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 392.27 | | XLogP3-AA | 6.2 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 6 | | Complexity | 480 | | Topological Polar Surface Area (A^2) | 62.3 | | Heavy Atom Count | 26 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23244564 | | Protein-Protein Interaction Modulator SVM score | 0.25590667 | | Predicted Log 10(IC50) values | 4.8809147 | | 2D Structure |  |
Record No:422
|
| DB_ACCESS_NUMBER | PPIM1517 | | CID | 71545824 | | CHEMBL_ID | CHEMBL2314210 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 379.84 | | XLogP3-AA | 6.1 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 6 | | Complexity | 516 | | Topological Polar Surface Area (A^2) | 62.3 | | Heavy Atom Count | 27 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23244564 | | Protein-Protein Interaction Modulator SVM score | 0.7407973 | | Predicted Log 10(IC50) values | 5.0239163 | | 2D Structure |  |
Record No:423
|
| DB_ACCESS_NUMBER | PPIM1518 | | CID | 71545826 | | CHEMBL_ID | CHEMBL2314503 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 371.86 | | XLogP3-AA | 5.5 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 6 | | Complexity | 476 | | Topological Polar Surface Area (A^2) | 51.5 | | Heavy Atom Count | 26 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23244564 | | Protein-Protein Interaction Modulator SVM score | -0.041703613 | | Predicted Log 10(IC50) values | 4.9861391 | | 2D Structure |  |
Record No:424
|
| DB_ACCESS_NUMBER | PPIM1519 | | CID | 25100590 | | CHEMBL_ID | CHEMBL2314504 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 359.42 | | XLogP3-AA | 5.4 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 6 | | Complexity | 510 | | Topological Polar Surface Area (A^2) | 51.5 | | Heavy Atom Count | 27 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23244564 | | Protein-Protein Interaction Modulator SVM score | 0.34234819 | | Predicted Log 10(IC50) values | 5.1277546 | | 2D Structure |  |
Record No:425
|
| DB_ACCESS_NUMBER | PPIM1520 | | CID | 3163284 | | CHEMBL_ID | CHEMBL2314507 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 190.19 | | XLogP3-AA | 2.9 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 1 | | Complexity | 239 | | Topological Polar Surface Area (A^2) | 50.4 | | Heavy Atom Count | 14 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23244564 | | Protein-Protein Interaction Modulator SVM score | -1.0176672 | | Predicted Log 10(IC50) values | 5.4177357 | | 2D Structure |  |
Record No:426
|
| DB_ACCESS_NUMBER | PPIM1521 | | CID | 6484626 | | CHEMBL_ID | CHEMBL2314508 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 204.22 | | XLogP3-AA | 3.3 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 1 | | Complexity | 264 | | Topological Polar Surface Area (A^2) | 50.4 | | Heavy Atom Count | 15 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23244564 | | Protein-Protein Interaction Modulator SVM score | -1.0144641 | | Predicted Log 10(IC50) values | 5.4174499 | | 2D Structure |  |
Record No:427
|
| DB_ACCESS_NUMBER | PPIM1522 | | CID | 16645886 | | CHEMBL_ID | CHEMBL2314511 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 251.28 | | XLogP3-AA | 3.9 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 2 | | Rotatable Bond Count | 2 | | Complexity | 338 | | Topological Polar Surface Area (A^2) | 53.1 | | Heavy Atom Count | 19 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23244564 | | Protein-Protein Interaction Modulator SVM score | -0.98828176 | | Predicted Log 10(IC50) values | 5.3215083 | | 2D Structure |  |
Record No:428
|
| DB_ACCESS_NUMBER | PPIM1523 | | CID | 22683787 | | CHEMBL_ID | CHEMBL2314512 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 228.67 | | XLogP3-AA | 2.7 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 4 | | Complexity | 208 | | Topological Polar Surface Area (A^2) | 46.5 | | Heavy Atom Count | 15 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23244564 | | Protein-Protein Interaction Modulator SVM score | -1.0000532 | | Predicted Log 10(IC50) values | 5.242828 | | 2D Structure |  |
Record No:429
|
| DB_ACCESS_NUMBER | PPIM1524 | | CID | 719016 | | CHEMBL_ID | CHEMBL2314513 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 241.31 | | XLogP3-AA | 3.6 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 3 | | Complexity | 249 | | Topological Polar Surface Area (A^2) | 66.9 | | Heavy Atom Count | 17 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23244564 | | Protein-Protein Interaction Modulator SVM score | -1.0050649 | | Predicted Log 10(IC50) values | 5.1717749 | | 2D Structure |  |
Record No:430
|
| DB_ACCESS_NUMBER | PPIM1525 | | CID | 71545164 | | CHEMBL_ID | CHEMBL2314516 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 362.44 | | XLogP3-AA | 6.3 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 6 | | Complexity | 482 | | Topological Polar Surface Area (A^2) | 74.8 | | Heavy Atom Count | 26 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23244564 | | Protein-Protein Interaction Modulator SVM score | 0.43008357 | | Predicted Log 10(IC50) values | 4.9784524 | | 2D Structure |  |
Record No:431
|
| DB_ACCESS_NUMBER | PPIM1526 | | CID | 71545167 | | CHEMBL_ID | CHEMBL2314519 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 346.38 | | XLogP3-AA | 5.7 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 6 | | Complexity | 479 | | Topological Polar Surface Area (A^2) | 59.7 | | Heavy Atom Count | 26 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23244564 | | Protein-Protein Interaction Modulator SVM score | -0.11744531 | | Predicted Log 10(IC50) values | 5.0941674 | | 2D Structure |  |
Record No:432
|
| DB_ACCESS_NUMBER | PPIM1527 | | CID | 815185 | | CHEMBL_ID | CHEMBL2314523 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 226.67 | | XLogP3-AA | 3.8 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 1 | | Complexity | 246 | | Topological Polar Surface Area (A^2) | 65.5 | | Heavy Atom Count | 14 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | Dusp6, PTPN7, MCL1, NR4A1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23244564 | | Protein-Protein Interaction Modulator SVM score | -1.0135076 | | Predicted Log 10(IC50) values | 5.2405096 | | 2D Structure |  |
Record No:433
|
| DB_ACCESS_NUMBER | PPIM1528 | | CID | 71606258 | | CHEMBL_ID | CHEMBL2325757 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 958.56 | | XLogP3-AA | 8.3 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 14 | | Rotatable Bond Count | 17 | | Complexity | 1740 | | Topological Polar Surface Area (A^2) | 237 | | Heavy Atom Count | 65 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 5 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23448298 | | Protein-Protein Interaction Modulator SVM score | 0.99945373 | | Predicted Log 10(IC50) values | 0.79897005 | | 2D Structure |  |
Record No:434
|
| DB_ACCESS_NUMBER | PPIM1529 | | CID | 70496039 | | CHEMBL_ID | CHEMBL2325758 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 895.49 | | XLogP3-AA | 7 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 13 | | Rotatable Bond Count | 16 | | Complexity | 1530 | | Topological Polar Surface Area (A^2) | 203 | | Heavy Atom Count | 62 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 6.1 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23448298 | | Protein-Protein Interaction Modulator SVM score | 1.0002577 | | Predicted Log 10(IC50) values | 1.2694424 | | 2D Structure |  |
Record No:435
|
| DB_ACCESS_NUMBER | PPIM1530 | | CID | 70495760 | | CHEMBL_ID | CHEMBL2325759 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 895.49 | | XLogP3-AA | 7 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 13 | | Rotatable Bond Count | 16 | | Complexity | 1530 | | Topological Polar Surface Area (A^2) | 203 | | Heavy Atom Count | 62 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 3.7 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23448298 | | Protein-Protein Interaction Modulator SVM score | 1.0002577 | | Predicted Log 10(IC50) values | 1.2694424 | | 2D Structure |  |
Record No:436
|
| DB_ACCESS_NUMBER | PPIM1531 | | CID | 70495544 | | CHEMBL_ID | CHEMBL2325760 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 895.48 | | XLogP3-AA | 7.8 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 13 | | Rotatable Bond Count | 16 | | Complexity | 1530 | | Topological Polar Surface Area (A^2) | 198 | | Heavy Atom Count | 62 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 3.8 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23448298 | | Protein-Protein Interaction Modulator SVM score | 1.0384549 | | Predicted Log 10(IC50) values | 1.3266704 | | 2D Structure |  |
Record No:437
|
| DB_ACCESS_NUMBER | PPIM1532 | | CID | 71606424 | | CHEMBL_ID | CHEMBL2325761 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 936.58 | | XLogP3-AA | 8.3 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 12 | | Rotatable Bond Count | 18 | | Complexity | 1590 | | Topological Polar Surface Area (A^2) | 190 | | Heavy Atom Count | 65 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 8.2 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23448298 | | Protein-Protein Interaction Modulator SVM score | 0.98529823 | | Predicted Log 10(IC50) values | 1.1572604 | | 2D Structure |  |
Record No:438
|
| DB_ACCESS_NUMBER | PPIM1533 | | CID | 71606584 | | CHEMBL_ID | CHEMBL2325762 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 950.61 | | XLogP3-AA | 8.7 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 12 | | Rotatable Bond Count | 19 | | Complexity | 1610 | | Topological Polar Surface Area (A^2) | 190 | | Heavy Atom Count | 66 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 16 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23448298 | | Protein-Protein Interaction Modulator SVM score | 0.8792706 | | Predicted Log 10(IC50) values | 1.1041202 | | 2D Structure |  |
Record No:439
|
| DB_ACCESS_NUMBER | PPIM1534 | | CID | 56933430 | | CHEMBL_ID | CHEMBL2325763 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 999.65 | | XLogP3-AA | 9.4 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 13 | | Rotatable Bond Count | 18 | | Complexity | 1820 | | Topological Polar Surface Area (A^2) | 224 | | Heavy Atom Count | 68 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1.8 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23448298 | | Protein-Protein Interaction Modulator SVM score | 1.1517168 | | Predicted Log 10(IC50) values | 1.0915031 | | 2D Structure |  |
Record No:440
|
| DB_ACCESS_NUMBER | PPIM1535 | | CID | 56933431 | | CHEMBL_ID | CHEMBL2325764 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 1013.6 | | XLogP3-AA | 9.8 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 13 | | Rotatable Bond Count | 18 | | Complexity | 1860 | | Topological Polar Surface Area (A^2) | 224 | | Heavy Atom Count | 69 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23448298 | | Protein-Protein Interaction Modulator SVM score | 1.0002399 | | Predicted Log 10(IC50) values | 1.2998194 | | 2D Structure |  |
Record No:441
|
| DB_ACCESS_NUMBER | PPIM1536 | | CID | 59053932 | | CHEMBL_ID | CHEMBL2325765 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 977.63 | | XLogP3-AA | 9.1 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 12 | | Rotatable Bond Count | 16 | | Complexity | 1740 | | Topological Polar Surface Area (A^2) | 193 | | Heavy Atom Count | 68 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 5.6 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23448298 | | Protein-Protein Interaction Modulator SVM score | 1.2423154 | | Predicted Log 10(IC50) values | 1.0408964 | | 2D Structure |  |
Record No:442
|
| DB_ACCESS_NUMBER | PPIM1537 | | CID | 59053436 | | CHEMBL_ID | CHEMBL2325766 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 985.63 | | XLogP3-AA | 9.1 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 13 | | Rotatable Bond Count | 17 | | Complexity | 1810 | | Topological Polar Surface Area (A^2) | 224 | | Heavy Atom Count | 67 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 0.9 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23448298 | | Protein-Protein Interaction Modulator SVM score | 1.1286063 | | Predicted Log 10(IC50) values | 1.0274626 | | 2D Structure |  |
Record No:443
|
| DB_ACCESS_NUMBER | PPIM1538 | | CID | 71605927 | | CHEMBL_ID | CHEMBL2325767 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 898.96 | | XLogP3-AA | 10.9 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 15 | | Complexity | 1460 | | Topological Polar Surface Area (A^2) | 152 | | Heavy Atom Count | 61 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 12 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23448298 | | Protein-Protein Interaction Modulator SVM score | 1.06759 | | Predicted Log 10(IC50) values | 1.6134288 | | 2D Structure |  |
Record No:444
|
| DB_ACCESS_NUMBER | PPIM1539 | | CID | 71605928 | | CHEMBL_ID | CHEMBL2325768 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 932.51 | | XLogP3-AA | 11.1 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 13 | | Rotatable Bond Count | 15 | | Complexity | 1560 | | Topological Polar Surface Area (A^2) | 152 | | Heavy Atom Count | 64 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 13 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23448298 | | Protein-Protein Interaction Modulator SVM score | 0.95695512 | | Predicted Log 10(IC50) values | 1.5808666 | | 2D Structure |  |
Record No:445
|
| DB_ACCESS_NUMBER | PPIM1540 | | CID | 71605929 | | CHEMBL_ID | CHEMBL2325769 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 889.53 | | XLogP3-AA | 10 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 11 | | Rotatable Bond Count | 15 | | Complexity | 1560 | | Topological Polar Surface Area (A^2) | 176 | | Heavy Atom Count | 62 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 4.5 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23448298 | | Protein-Protein Interaction Modulator SVM score | 1.2410806 | | Predicted Log 10(IC50) values | 1.717152 | | 2D Structure |  |
Record No:446
|
| DB_ACCESS_NUMBER | PPIM1541 | | CID | 71606084 | | CHEMBL_ID | CHEMBL2325770 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 962.50 | | XLogP3-AA | 8 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 15 | | Rotatable Bond Count | 16 | | Complexity | 1670 | | Topological Polar Surface Area (A^2) | 190 | | Heavy Atom Count | 66 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1.1 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23448298 | | Protein-Protein Interaction Modulator SVM score | 0.94262331 | | Predicted Log 10(IC50) values | 1.0719621 | | 2D Structure |  |
Record No:447
|
| DB_ACCESS_NUMBER | PPIM1542 | | CID | 71606085 | | CHEMBL_ID | CHEMBL2325771 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 928.94 | | XLogP3-AA | 8.1 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 12 | | Rotatable Bond Count | 16 | | Complexity | 1560 | | Topological Polar Surface Area (A^2) | 190 | | Heavy Atom Count | 63 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1.5 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23448298 | | Protein-Protein Interaction Modulator SVM score | 1.0116723 | | Predicted Log 10(IC50) values | 1.1629943 | | 2D Structure |  |
Record No:448
|
| DB_ACCESS_NUMBER | PPIM1543 | | CID | 71606086 | | CHEMBL_ID | CHEMBL2325772 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 837.45 | | XLogP3-AA | 9.2 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 11 | | Rotatable Bond Count | 15 | | Complexity | 1360 | | Topological Polar Surface Area (A^2) | 165 | | Heavy Atom Count | 58 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 18 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23448298 | | Protein-Protein Interaction Modulator SVM score | 1.303244 | | Predicted Log 10(IC50) values | 2.0119208 | | 2D Structure |  |
Record No:449
|
| DB_ACCESS_NUMBER | PPIM1544 | | CID | 59053563 | | CHEMBL_ID | CHEMBL2325773 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 837.45 | | XLogP3-AA | 9.5 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 11 | | Rotatable Bond Count | 15 | | Complexity | 1360 | | Topological Polar Surface Area (A^2) | 165 | | Heavy Atom Count | 58 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 32 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23448298 | | Protein-Protein Interaction Modulator SVM score | 1.3032147 | | Predicted Log 10(IC50) values | 2.0119743 | | 2D Structure |  |
Record No:450
|
| DB_ACCESS_NUMBER | PPIM1545 | | CID | 71606257 | | CHEMBL_ID | CHEMBL2325774 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 851.48 | | XLogP3-AA | 9.4 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 11 | | Rotatable Bond Count | 15 | | Complexity | 1390 | | Topological Polar Surface Area (A^2) | 165 | | Heavy Atom Count | 59 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 15 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23448298 | | Protein-Protein Interaction Modulator SVM score | 1.2905645 | | Predicted Log 10(IC50) values | 1.8641071 | | 2D Structure |  |
Record No:451
|
| DB_ACCESS_NUMBER | PPIM1546 | | CID | 59053688 | | CHEMBL_ID | CHEMBL2326037 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 851.48 | | XLogP3-AA | 9.4 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 11 | | Rotatable Bond Count | 15 | | Complexity | 1390 | | Topological Polar Surface Area (A^2) | 165 | | Heavy Atom Count | 59 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 26 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23448298 | | Protein-Protein Interaction Modulator SVM score | 1.2905645 | | Predicted Log 10(IC50) values | 1.8641071 | | 2D Structure |  |
Record No:452
|
| DB_ACCESS_NUMBER | PPIM1547 | | CID | 59053562 | | CHEMBL_ID | CHEMBL2326038 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 838.43 | | XLogP3-AA | 9.6 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 12 | | Rotatable Bond Count | 15 | | Complexity | 1360 | | Topological Polar Surface Area (A^2) | 173 | | Heavy Atom Count | 58 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 22 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23448298 | | Protein-Protein Interaction Modulator SVM score | 1.3014197 | | Predicted Log 10(IC50) values | 1.8826443 | | 2D Structure |  |
Record No:453
|
| DB_ACCESS_NUMBER | PPIM1548 | | CID | 59053755 | | CHEMBL_ID | CHEMBL2326039 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 958.56 | | XLogP3-AA | 8.4 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 14 | | Rotatable Bond Count | 17 | | Complexity | 1740 | | Topological Polar Surface Area (A^2) | 237 | | Heavy Atom Count | 65 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 3.8 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23448298 | | Protein-Protein Interaction Modulator SVM score | 0.99951636 | | Predicted Log 10(IC50) values | 0.79896644 | | 2D Structure |  |
Record No:454
|
| DB_ACCESS_NUMBER | PPIM1549 | | CID | 59053435 | | CHEMBL_ID | CHEMBL2326040 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 907.54 | | XLogP3-AA | 9.1 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 11 | | Rotatable Bond Count | 16 | | Complexity | 1560 | | Topological Polar Surface Area (A^2) | 195 | | Heavy Atom Count | 63 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 14 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23448298 | | Protein-Protein Interaction Modulator SVM score | 1.0959455 | | Predicted Log 10(IC50) values | 1.2934859 | | 2D Structure |  |
Record No:455
|
| DB_ACCESS_NUMBER | PPIM1550 | | CID | 71605747 | | CHEMBL_ID | CHEMBL2326041 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 991.66 | | XLogP3-AA | 9.6 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 12 | | Rotatable Bond Count | 17 | | Complexity | 1760 | | Topological Polar Surface Area (A^2) | 202 | | Heavy Atom Count | 69 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 7.5 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23448298 | | Protein-Protein Interaction Modulator SVM score | 1.3308208 | | Predicted Log 10(IC50) values | 1.0245604 | | 2D Structure |  |
Record No:456
|
| DB_ACCESS_NUMBER | PPIM1551 | | CID | 71718227 | | CHEMBL_ID | CHEMBL2333140 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 412.84 | | XLogP3-AA | 4.7 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 5 | | Complexity | 591 | | Topological Polar Surface Area (A^2) | 131 | | Heavy Atom Count | 28 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23220642 | | Protein-Protein Interaction Modulator SVM score | 1.2146541 | | Predicted Log 10(IC50) values | 4.9153739 | | 2D Structure |  |
Record No:457
|
| DB_ACCESS_NUMBER | PPIM1552 | | CID | 5835419 | | CHEMBL_ID | CHEMBL2333148 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 288.35 | | XLogP3-AA | 3.7 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 2 | | Rotatable Bond Count | 5 | | Complexity | 457 | | Topological Polar Surface Area (A^2) | 52.9 | | Heavy Atom Count | 22 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 2 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 380 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23220642 | | Protein-Protein Interaction Modulator SVM score | -1.3541524 | | Predicted Log 10(IC50) values | 5.3745038 | | 2D Structure |  |
Record No:458
|
| DB_ACCESS_NUMBER | PPIM1553 | | CID | 71718228 | | CHEMBL_ID | CHEMBL2333153 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 317.39 | | XLogP3-AA | 2.9 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 2 | | Rotatable Bond Count | 3 | | Complexity | 579 | | Topological Polar Surface Area (A^2) | 53.2 | | Heavy Atom Count | 24 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23220642 | | Protein-Protein Interaction Modulator SVM score | 0.68619063 | | Predicted Log 10(IC50) values | 5.3570368 | | 2D Structure |  |
Record No:459
|
| DB_ACCESS_NUMBER | PPIM1554 | | CID | 3951527 | | CHEMBL_ID | CHEMBL2333154 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 535.61 | | XLogP3-AA | 6.3 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 4 | | Complexity | 683 | | Topological Polar Surface Area (A^2) | 91.8 | | Heavy Atom Count | 29 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23220642 | | Protein-Protein Interaction Modulator SVM score | 0.60952958 | | Predicted Log 10(IC50) values | 4.696822 | | 2D Structure |  |
Record No:460
|
| DB_ACCESS_NUMBER | PPIM1555 | | CID | 71717609 | | CHEMBL_ID | CHEMBL2333155 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 784.38 | | XLogP3-AA | 9.9 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 14 | | Complexity | 1270 | | Topological Polar Surface Area (A^2) | 161 | | Heavy Atom Count | 54 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23220642 | | Protein-Protein Interaction Modulator SVM score | 1.2179971 | | Predicted Log 10(IC50) values | 2.9785664 | | 2D Structure |  |
Record No:461
|
| DB_ACCESS_NUMBER | PPIM1556 | | CID | 44286285 | | CHEMBL_ID | CHEMBL2374449 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 372.56 | | XLogP3-AA | 6.9 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 10 | | Complexity | 372 | | Topological Polar Surface Area (A^2) | 65.8 | | Heavy Atom Count | 26 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17181155 | | Protein-Protein Interaction Modulator SVM score | -1.101658 | | Predicted Log 10(IC50) values | 4.6214445 | | 2D Structure |  |
Record No:462
|
| DB_ACCESS_NUMBER | PPIM1557 | | CID | 71580067 | | CHEMBL_ID | CHEMBL2376835 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 366.39 | | XLogP3-AA | 2.4 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 3 | | Complexity | 658 | | Topological Polar Surface Area (A^2) | 137 | | Heavy Atom Count | 26 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 310 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23474389 | | Protein-Protein Interaction Modulator SVM score | -0.24719551 | | Predicted Log 10(IC50) values | 4.9010516 | | 2D Structure |  |
Record No:463
|
| DB_ACCESS_NUMBER | PPIM1558 | | CID | 73350572 | | CHEMBL_ID | CHEMBL2396672 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 389.42 | | XLogP3-AA | 5.2 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 6 | | Complexity | 555 | | Topological Polar Surface Area (A^2) | 116 | | Heavy Atom Count | 28 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 100000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 1.2938543 | | Predicted Log 10(IC50) values | 4.9287197 | | 2D Structure |  |
Record No:464
|
| DB_ACCESS_NUMBER | PPIM1559 | | CID | 71747849 | | CHEMBL_ID | CHEMBL2398170 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 394.46 | | XLogP3-AA | 5.1 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 5 | | Complexity | 576 | | Topological Polar Surface Area (A^2) | 144 | | Heavy Atom Count | 27 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 750 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 1.1021462 | | Predicted Log 10(IC50) values | 4.875699 | | 2D Structure |  |
Record No:465
|
| DB_ACCESS_NUMBER | PPIM1560 | | CID | 25232832 | | CHEMBL_ID | CHEMBL2398171 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 383.44 | | XLogP3-AA | 5.2 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 5 | | Complexity | 562 | | Topological Polar Surface Area (A^2) | 144 | | Heavy Atom Count | 26 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 0.9869159 | | Predicted Log 10(IC50) values | 4.862147 | | 2D Structure |  |
Record No:466
|
| DB_ACCESS_NUMBER | PPIM1561 | | CID | 73356596 | | CHEMBL_ID | CHEMBL2398172 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 400.45 | | XLogP3-AA | 5.1 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 4 | | Complexity | 644 | | Topological Polar Surface Area (A^2) | 116 | | Heavy Atom Count | 29 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 130 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 0.46192973 | | Predicted Log 10(IC50) values | 4.9514446 | | 2D Structure |  |
Record No:467
|
| DB_ACCESS_NUMBER | PPIM1562 | | CID | 73353547 | | CHEMBL_ID | CHEMBL2398173 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 414.48 | | XLogP3-AA | 5.4 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 4 | | Complexity | 659 | | Topological Polar Surface Area (A^2) | 116 | | Heavy Atom Count | 30 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 20 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 0.63635142 | | Predicted Log 10(IC50) values | 4.9338365 | | 2D Structure |  |
Record No:468
|
| DB_ACCESS_NUMBER | PPIM1563 | | CID | 73349009 | | CHEMBL_ID | CHEMBL2398249 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 443.52 | | XLogP3-AA | 5.3 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 5 | | Complexity | 706 | | Topological Polar Surface Area (A^2) | 119 | | Heavy Atom Count | 32 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 49 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 0.60208781 | | Predicted Log 10(IC50) values | 4.8741013 | | 2D Structure |  |
Record No:469
|
| DB_ACCESS_NUMBER | PPIM1564 | | CID | 73347484 | | CHEMBL_ID | CHEMBL2398250 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 428.51 | | XLogP3-AA | 6 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 4 | | Complexity | 674 | | Topological Polar Surface Area (A^2) | 116 | | Heavy Atom Count | 31 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 10 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 0.81474481 | | Predicted Log 10(IC50) values | 4.9137276 | | 2D Structure |  |
Record No:470
|
| DB_ACCESS_NUMBER | PPIM1565 | | CID | 73356597 | | CHEMBL_ID | CHEMBL2398251 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 428.51 | | XLogP3-AA | 6 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 4 | | Complexity | 689 | | Topological Polar Surface Area (A^2) | 116 | | Heavy Atom Count | 31 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 260 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 0.57177512 | | Predicted Log 10(IC50) values | 4.8978316 | | 2D Structure |  |
Record No:471
|
| DB_ACCESS_NUMBER | PPIM1566 | | CID | 73349010 | | CHEMBL_ID | CHEMBL2398252 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 428.51 | | XLogP3-AA | 5.9 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 4 | | Complexity | 689 | | Topological Polar Surface Area (A^2) | 116 | | Heavy Atom Count | 31 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 17 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 0.57007827 | | Predicted Log 10(IC50) values | 4.8978011 | | 2D Structure |  |
Record No:472
|
| DB_ACCESS_NUMBER | PPIM1567 | | CID | 73352077 | | CHEMBL_ID | CHEMBL2398253 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 416.45 | | XLogP3-AA | 4.8 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 4 | | Complexity | 662 | | Topological Polar Surface Area (A^2) | 125 | | Heavy Atom Count | 30 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 55 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 0.69350372 | | Predicted Log 10(IC50) values | 4.9253144 | | 2D Structure |  |
Record No:473
|
| DB_ACCESS_NUMBER | PPIM1568 | | CID | 73345953 | | CHEMBL_ID | CHEMBL2398254 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 432.51 | | XLogP3-AA | 5.3 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 4 | | Complexity | 663 | | Topological Polar Surface Area (A^2) | 141 | | Heavy Atom Count | 30 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 14 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 0.97533893 | | Predicted Log 10(IC50) values | 4.9177869 | | 2D Structure |  |
Record No:474
|
| DB_ACCESS_NUMBER | PPIM1569 | | CID | 71745881 | | CHEMBL_ID | CHEMBL2398255 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 415.47 | | XLogP3-AA | 3.9 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 5 | | Complexity | 820 | | Topological Polar Surface Area (A^2) | 128 | | Heavy Atom Count | 30 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 6 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | -0.19770218 | | Predicted Log 10(IC50) values | 4.7881551 | | 2D Structure |  |
Record No:475
|
| DB_ACCESS_NUMBER | PPIM1570 | | CID | 73349011 | | CHEMBL_ID | CHEMBL2398256 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 444.50 | | XLogP3-AA | 5.4 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 4 | | Complexity | 732 | | Topological Polar Surface Area (A^2) | 125 | | Heavy Atom Count | 32 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 100 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 0.053868924 | | Predicted Log 10(IC50) values | 4.851063 | | 2D Structure |  |
Record No:476
|
| DB_ACCESS_NUMBER | PPIM1571 | | CID | 73347485 | | CHEMBL_ID | CHEMBL2398257 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 428.51 | | XLogP3-AA | 5.7 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 4 | | Complexity | 689 | | Topological Polar Surface Area (A^2) | 116 | | Heavy Atom Count | 31 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 47 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 0.56667987 | | Predicted Log 10(IC50) values | 4.8977391 | | 2D Structure |  |
Record No:477
|
| DB_ACCESS_NUMBER | PPIM1572 | | CID | 73350570 | | CHEMBL_ID | CHEMBL2398258 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 448.51 | | XLogP3-AA | 3.9 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 4 | | Complexity | 736 | | Topological Polar Surface Area (A^2) | 152 | | Heavy Atom Count | 31 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 51 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | -0.24175321 | | Predicted Log 10(IC50) values | 4.8852087 | | 2D Structure |  |
Record No:478
|
| DB_ACCESS_NUMBER | PPIM1573 | | CID | 73350571 | | CHEMBL_ID | CHEMBL2398259 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 464.51 | | XLogP3-AA | 4 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 4 | | Complexity | 845 | | Topological Polar Surface Area (A^2) | 158 | | Heavy Atom Count | 32 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 78 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 0.31400405 | | Predicted Log 10(IC50) values | 4.9010417 | | 2D Structure |  |
Record No:479
|
| DB_ACCESS_NUMBER | PPIM1574 | | CID | 25232834 | | CHEMBL_ID | CHEMBL2398260 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 420.50 | | XLogP3-AA | 5.5 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 4 | | Complexity | 648 | | Topological Polar Surface Area (A^2) | 144 | | Heavy Atom Count | 29 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 13 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 0.96568391 | | Predicted Log 10(IC50) values | 4.9144176 | | 2D Structure |  |
Record No:480
|
| DB_ACCESS_NUMBER | PPIM1575 | | CID | 73355044 | | CHEMBL_ID | CHEMBL2398261 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 404.44 | | XLogP3-AA | 4.9 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 4 | | Complexity | 647 | | Topological Polar Surface Area (A^2) | 129 | | Heavy Atom Count | 29 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 60 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 0.65132496 | | Predicted Log 10(IC50) values | 4.9300392 | | 2D Structure |  |
Record No:481
|
| DB_ACCESS_NUMBER | PPIM1576 | | CID | 73349012 | | CHEMBL_ID | CHEMBL2398262 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 415.47 | | XLogP3-AA | 4.8 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 4 | | Complexity | 661 | | Topological Polar Surface Area (A^2) | 129 | | Heavy Atom Count | 30 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 77 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 0.69465413 | | Predicted Log 10(IC50) values | 4.9223467 | | 2D Structure |  |
Record No:482
|
| DB_ACCESS_NUMBER | PPIM1577 | | CID | 73347486 | | CHEMBL_ID | CHEMBL2398263 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 414.48 | | XLogP3-AA | 5.4 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 4 | | Complexity | 659 | | Topological Polar Surface Area (A^2) | 116 | | Heavy Atom Count | 30 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 41 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 0.63635142 | | Predicted Log 10(IC50) values | 4.9338365 | | 2D Structure |  |
Record No:483
|
| DB_ACCESS_NUMBER | PPIM1578 | | CID | 71747851 | | CHEMBL_ID | CHEMBL2398264 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 400.45 | | XLogP3-AA | 5.1 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 4 | | Complexity | 644 | | Topological Polar Surface Area (A^2) | 116 | | Heavy Atom Count | 29 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 2000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 0.46192973 | | Predicted Log 10(IC50) values | 4.9514446 | | 2D Structure |  |
Record No:484
|
| DB_ACCESS_NUMBER | PPIM1579 | | CID | 25232451 | | CHEMBL_ID | CHEMBL2398265 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 391.44 | | XLogP3-AA | 5.5 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 5 | | Complexity | 601 | | Topological Polar Surface Area (A^2) | 116 | | Heavy Atom Count | 28 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1500 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 0.75927927 | | Predicted Log 10(IC50) values | 4.9662961 | | 2D Structure |  |
Record No:485
|
| DB_ACCESS_NUMBER | PPIM1580 | | CID | 71748039 | | CHEMBL_ID | CHEMBL2398266 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 422.41 | | XLogP3-AA | 5 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 5 | | Complexity | 687 | | Topological Polar Surface Area (A^2) | 162 | | Heavy Atom Count | 30 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | -0.021567396 | | Predicted Log 10(IC50) values | 4.887008 | | 2D Structure |  |
Record No:486
|
| DB_ACCESS_NUMBER | PPIM1581 | | CID | 71745128 | | CHEMBL_ID | CHEMBL2398267 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 392.43 | | XLogP3-AA | 5 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 5 | | Complexity | 604 | | Topological Polar Surface Area (A^2) | 142 | | Heavy Atom Count | 28 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 6700 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 0.94289961 | | Predicted Log 10(IC50) values | 4.9006392 | | 2D Structure |  |
Record No:487
|
| DB_ACCESS_NUMBER | PPIM1582 | | CID | 9600211 | | CHEMBL_ID | CHEMBL2398268 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 364.37 | | XLogP3-AA | 5.2 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 4 | | Complexity | 529 | | Topological Polar Surface Area (A^2) | 125 | | Heavy Atom Count | 26 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 100000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 0.99347927 | | Predicted Log 10(IC50) values | 4.8999994 | | 2D Structure |  |
Record No:488
|
| DB_ACCESS_NUMBER | PPIM1583 | | CID | 71745129 | | CHEMBL_ID | CHEMBL2398269 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 377.41 | | XLogP3-AA | 5.2 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 6 | | Complexity | 547 | | Topological Polar Surface Area (A^2) | 105 | | Heavy Atom Count | 27 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 100000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 1.2649037 | | Predicted Log 10(IC50) values | 4.9721043 | | 2D Structure |  |
Record No:489
|
| DB_ACCESS_NUMBER | PPIM1584 | | CID | 71745130 | | CHEMBL_ID | CHEMBL2398270 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 376.43 | | XLogP3-AA | 4.5 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 5 | | Complexity | 572 | | Topological Polar Surface Area (A^2) | 122 | | Heavy Atom Count | 27 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 100000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 1.0166207 | | Predicted Log 10(IC50) values | 4.9462585 | | 2D Structure |  |
Record No:490
|
| DB_ACCESS_NUMBER | PPIM1585 | | CID | 71745131 | | CHEMBL_ID | CHEMBL2398271 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 391.44 | | XLogP3-AA | 5.1 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 6 | | Complexity | 587 | | Topological Polar Surface Area (A^2) | 116 | | Heavy Atom Count | 28 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 100000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 0.92242064 | | Predicted Log 10(IC50) values | 4.9598795 | | 2D Structure |  |
Record No:491
|
| DB_ACCESS_NUMBER | PPIM1586 | | CID | 71745132 | | CHEMBL_ID | CHEMBL2398272 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 429.85 | | XLogP3-AA | 5.9 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 5 | | Complexity | 642 | | Topological Polar Surface Area (A^2) | 116 | | Heavy Atom Count | 29 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 4000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 1.1042976 | | Predicted Log 10(IC50) values | 4.9418156 | | 2D Structure |  |
Record No:492
|
| DB_ACCESS_NUMBER | PPIM1587 | | CID | 71745315 | | CHEMBL_ID | CHEMBL2398273 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 446.30 | | XLogP3-AA | 6.4 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 5 | | Complexity | 640 | | Topological Polar Surface Area (A^2) | 116 | | Heavy Atom Count | 29 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 17000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 1.3498092 | | Predicted Log 10(IC50) values | 4.9343657 | | 2D Structure |  |
Record No:493
|
| DB_ACCESS_NUMBER | PPIM1588 | | CID | 71745316 | | CHEMBL_ID | CHEMBL2398274 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 490.75 | | XLogP3-AA | 6.5 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 5 | | Complexity | 642 | | Topological Polar Surface Area (A^2) | 116 | | Heavy Atom Count | 29 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 9300 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 1.261114 | | Predicted Log 10(IC50) values | 4.9097253 | | 2D Structure |  |
Record No:494
|
| DB_ACCESS_NUMBER | PPIM1589 | | CID | 71745317 | | CHEMBL_ID | CHEMBL2398275 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 479.85 | | XLogP3-AA | 6.6 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 5 | | Complexity | 728 | | Topological Polar Surface Area (A^2) | 116 | | Heavy Atom Count | 32 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 100000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 0.99305053 | | Predicted Log 10(IC50) values | 4.8127804 | | 2D Structure |  |
Record No:495
|
| DB_ACCESS_NUMBER | PPIM1590 | | CID | 71745318 | | CHEMBL_ID | CHEMBL2398276 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 490.75 | | XLogP3-AA | 6.5 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 5 | | Complexity | 642 | | Topological Polar Surface Area (A^2) | 116 | | Heavy Atom Count | 29 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 15000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 1.261114 | | Predicted Log 10(IC50) values | 4.9097253 | | 2D Structure |  |
Record No:496
|
| DB_ACCESS_NUMBER | PPIM1591 | | CID | 71745319 | | CHEMBL_ID | CHEMBL2398277 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 429.85 | | XLogP3-AA | 5.9 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 5 | | Complexity | 642 | | Topological Polar Surface Area (A^2) | 116 | | Heavy Atom Count | 29 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 5200 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 1.1042976 | | Predicted Log 10(IC50) values | 4.9418156 | | 2D Structure |  |
Record No:497
|
| DB_ACCESS_NUMBER | PPIM1592 | | CID | 71747661 | | CHEMBL_ID | CHEMBL2398278 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 375.38 | | XLogP3-AA | 4.9 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 5 | | Complexity | 598 | | Topological Polar Surface Area (A^2) | 101 | | Heavy Atom Count | 28 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 100000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 0.35499395 | | Predicted Log 10(IC50) values | 5.0246466 | | 2D Structure |  |
Record No:498
|
| DB_ACCESS_NUMBER | PPIM1593 | | CID | 71747662 | | CHEMBL_ID | CHEMBL2398279 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 408.84 | | XLogP3-AA | 4.8 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 5 | | Complexity | 633 | | Topological Polar Surface Area (A^2) | 92.6 | | Heavy Atom Count | 29 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 100000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 0.11874127 | | Predicted Log 10(IC50) values | 4.9790292 | | 2D Structure |  |
Record No:499
|
| DB_ACCESS_NUMBER | PPIM1594 | | CID | 71747663 | | CHEMBL_ID | CHEMBL2398280 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 405.83 | | XLogP3-AA | 5.6 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 5 | | Complexity | 616 | | Topological Polar Surface Area (A^2) | 87.7 | | Heavy Atom Count | 29 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 100000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | -0.035769946 | | Predicted Log 10(IC50) values | 4.9977626 | | 2D Structure |  |
Record No:500
|
| DB_ACCESS_NUMBER | PPIM1595 | | CID | 71747665 | | CHEMBL_ID | CHEMBL2398281 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 348.35 | | XLogP3-AA | 3.6 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 5 | | Complexity | 542 | | Topological Polar Surface Area (A^2) | 91.9 | | Heavy Atom Count | 26 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 100000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 0.89957057 | | Predicted Log 10(IC50) values | 5.08286 | | 2D Structure |  |
Record No:501
|
| DB_ACCESS_NUMBER | PPIM1596 | | CID | 71745320 | | CHEMBL_ID | CHEMBL2398282 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 427.92 | | XLogP3-AA | 6.4 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 5 | | Complexity | 608 | | Topological Polar Surface Area (A^2) | 131 | | Heavy Atom Count | 28 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1600 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 1.295718 | | Predicted Log 10(IC50) values | 4.9291864 | | 2D Structure |  |
Record No:502
|
| DB_ACCESS_NUMBER | PPIM1597 | | CID | 71745514 | | CHEMBL_ID | CHEMBL2398283 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 424.90 | | XLogP3-AA | 5.4 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 5 | | Complexity | 636 | | Topological Polar Surface Area (A^2) | 108 | | Heavy Atom Count | 29 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1100 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 0.86209542 | | Predicted Log 10(IC50) values | 4.9480843 | | 2D Structure |  |
Record No:503
|
| DB_ACCESS_NUMBER | PPIM1598 | | CID | | | CHEMBL_ID | CHEMBL2398284 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 410.9 | | XLogP3-AA | 5.54 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 5 | | Complexity | | | Topological Polar Surface Area (A^2) | 118.61 | | Heavy Atom Count | 28 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1500 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 0.4425646 | | Predicted Log 10(IC50) values | 4.7249145 | | 2D Structure |  |
Record No:504
|
| DB_ACCESS_NUMBER | PPIM1599 | | CID | 25232639 | | CHEMBL_ID | CHEMBL2398285 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 377.41 | | XLogP3-AA | 5.1 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 5 | | Complexity | 573 | | Topological Polar Surface Area (A^2) | 116 | | Heavy Atom Count | 27 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1300 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 0.99964961 | | Predicted Log 10(IC50) values | 4.9664478 | | 2D Structure |  |
Record No:505
|
| DB_ACCESS_NUMBER | PPIM1600 | | CID | 71747666 | | CHEMBL_ID | CHEMBL2398286 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 388.44 | | XLogP3-AA | 5 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 5 | | Complexity | 587 | | Topological Polar Surface Area (A^2) | 116 | | Heavy Atom Count | 28 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 120 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 0.89967426 | | Predicted Log 10(IC50) values | 4.9625011 | | 2D Structure |  |
Record No:506
|
| DB_ACCESS_NUMBER | PPIM1601 | | CID | 71747847 | | CHEMBL_ID | CHEMBL2398287 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 388.44 | | XLogP3-AA | 4.6 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 5 | | Complexity | 587 | | Topological Polar Surface Area (A^2) | 116 | | Heavy Atom Count | 28 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 8100 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 0.89212817 | | Predicted Log 10(IC50) values | 4.9622599 | | 2D Structure |  |
Record No:507
|
| DB_ACCESS_NUMBER | PPIM1602 | | CID | 71747848 | | CHEMBL_ID | CHEMBL2398288 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 389.43 | | XLogP3-AA | 3.9 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 5 | | Complexity | 589 | | Topological Polar Surface Area (A^2) | 129 | | Heavy Atom Count | 28 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 3800 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 0.99900934 | | Predicted Log 10(IC50) values | 4.9285474 | | 2D Structure |  |
Record No:508
|
| DB_ACCESS_NUMBER | PPIM1603 | | CID | 68453674 | | CHEMBL_ID | CHEMBL2398289 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 678.75 | | XLogP3-AA | 5.7 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 11 | | Complexity | 1140 | | Topological Polar Surface Area (A^2) | 184 | | Heavy Atom Count | 47 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 150 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 0.9225726 | | Predicted Log 10(IC50) values | 4.6303752 | | 2D Structure |  |
Record No:509
|
| DB_ACCESS_NUMBER | PPIM1604 | | CID | 9606711 | | CHEMBL_ID | CHEMBL2398290 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 377.41 | | XLogP3-AA | 5.3 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 5 | | Complexity | 561 | | Topological Polar Surface Area (A^2) | 116 | | Heavy Atom Count | 27 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 6800 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 1.1587224 | | Predicted Log 10(IC50) values | 4.9545854 | | 2D Structure |  |
Record No:510
|
| DB_ACCESS_NUMBER | PPIM1605 | | CID | 9594740 | | CHEMBL_ID | CHEMBL2398291 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 363.39 | | XLogP3-AA | 4.9 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 5 | | Complexity | 532 | | Topological Polar Surface Area (A^2) | 116 | | Heavy Atom Count | 26 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 10000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 1.1213403 | | Predicted Log 10(IC50) values | 4.9397726 | | 2D Structure |  |
Record No:511
|
| DB_ACCESS_NUMBER | PPIM1606 | | CID | 71297205 | | CHEMBL_ID | CHEMBL2398292 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 377.41 | | XLogP3-AA | 5.1 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 5 | | Complexity | 573 | | Topological Polar Surface Area (A^2) | 116 | | Heavy Atom Count | 27 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 2200 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 0.99964961 | | Predicted Log 10(IC50) values | 4.9664478 | | 2D Structure |  |
Record No:512
|
| DB_ACCESS_NUMBER | PPIM1607 | | CID | 71748034 | | CHEMBL_ID | CHEMBL2398293 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 377.41 | | XLogP3-AA | 5.1 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 5 | | Complexity | 565 | | Topological Polar Surface Area (A^2) | 116 | | Heavy Atom Count | 27 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 100000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 1.1066001 | | Predicted Log 10(IC50) values | 4.9588606 | | 2D Structure |  |
Record No:513
|
| DB_ACCESS_NUMBER | PPIM1608 | | CID | 71748035 | | CHEMBL_ID | CHEMBL2398294 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 377.41 | | XLogP3-AA | 5.1 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 5 | | Complexity | 573 | | Topological Polar Surface Area (A^2) | 116 | | Heavy Atom Count | 27 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 6300 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 0.99964961 | | Predicted Log 10(IC50) values | 4.9664478 | | 2D Structure |  |
Record No:514
|
| DB_ACCESS_NUMBER | PPIM1609 | | CID | 71748036 | | CHEMBL_ID | CHEMBL2398295 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 411.86 | | XLogP3-AA | 5.8 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 5 | | Complexity | 607 | | Topological Polar Surface Area (A^2) | 116 | | Heavy Atom Count | 28 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 76000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 0.93075384 | | Predicted Log 10(IC50) values | 4.9534596 | | 2D Structure |  |
Record No:515
|
| DB_ACCESS_NUMBER | PPIM1610 | | CID | 25210572 | | CHEMBL_ID | CHEMBL2398296 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 411.86 | | XLogP3-AA | 5.8 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 5 | | Complexity | 607 | | Topological Polar Surface Area (A^2) | 116 | | Heavy Atom Count | 28 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1700 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 0.93075384 | | Predicted Log 10(IC50) values | 4.9534596 | | 2D Structure |  |
Record No:516
|
| DB_ACCESS_NUMBER | PPIM1611 | | CID | 71748037 | | CHEMBL_ID | CHEMBL2398297 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 411.86 | | XLogP3-AA | 5.8 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 5 | | Complexity | 607 | | Topological Polar Surface Area (A^2) | 116 | | Heavy Atom Count | 28 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 2700 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 0.93075384 | | Predicted Log 10(IC50) values | 4.9534596 | | 2D Structure |  |
Record No:517
|
| DB_ACCESS_NUMBER | PPIM1612 | | CID | 71748038 | | CHEMBL_ID | CHEMBL2398298 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 421.42 | | XLogP3-AA | 4.7 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 6 | | Complexity | 668 | | Topological Polar Surface Area (A^2) | 153 | | Heavy Atom Count | 30 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 100000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23767404 | | Protein-Protein Interaction Modulator SVM score | 0.51168321 | | Predicted Log 10(IC50) values | 4.8998789 | | 2D Structure |  |
Record No:518
|
| DB_ACCESS_NUMBER | PPIM1613 | | CID | 6090108 | | CHEMBL_ID | CHEMBL241895 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 400.30 | | XLogP3-AA | 4.6 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 4 | | Complexity | 513 | | Topological Polar Surface Area (A^2) | 115 | | Heavy Atom Count | 22 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17227711 | | Protein-Protein Interaction Modulator SVM score | 1.1426655 | | Predicted Log 10(IC50) values | 4.833596 | | 2D Structure |  |
Record No:519
|
| DB_ACCESS_NUMBER | PPIM1614 | | CID | 27433194 | | CHEMBL_ID | CHEMBL241897 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 432.36 | | XLogP3-AA | 4.3 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 6 | | Complexity | 518 | | Topological Polar Surface Area (A^2) | 140 | | Heavy Atom Count | 23 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17227711 | | Protein-Protein Interaction Modulator SVM score | 0.49416564 | | Predicted Log 10(IC50) values | 4.7673426 | | 2D Structure |  |
Record No:520
|
| DB_ACCESS_NUMBER | PPIM1615 | | CID | 44429173 | | CHEMBL_ID | CHEMBL242126 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 377.51 | | XLogP3-AA | 5.9 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 7 | | Complexity | 565 | | Topological Polar Surface Area (A^2) | 115 | | Heavy Atom Count | 25 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17227711 | | Protein-Protein Interaction Modulator SVM score | 1.1052021 | | Predicted Log 10(IC50) values | 4.9659042 | | 2D Structure |  |
Record No:521
|
| DB_ACCESS_NUMBER | PPIM1616 | | CID | 44429175 | | CHEMBL_ID | CHEMBL242339 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 349.46 | | XLogP3-AA | 4.9 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 5 | | Complexity | 536 | | Topological Polar Surface Area (A^2) | 115 | | Heavy Atom Count | 23 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17227711 | | Protein-Protein Interaction Modulator SVM score | 0.84493111 | | Predicted Log 10(IC50) values | 4.9853373 | | 2D Structure |  |
Record No:522
|
| DB_ACCESS_NUMBER | PPIM1617 | | CID | 44429177 | | CHEMBL_ID | CHEMBL242340 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 487.63 | | XLogP3-AA | 7.8 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 7 | | Complexity | 788 | | Topological Polar Surface Area (A^2) | 115 | | Heavy Atom Count | 34 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17227711 | | Protein-Protein Interaction Modulator SVM score | 0.7381635 | | Predicted Log 10(IC50) values | 4.7192329 | | 2D Structure |  |
Record No:523
|
| DB_ACCESS_NUMBER | PPIM1618 | | CID | 16072153 | | CHEMBL_ID | CHEMBL242969 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 487.38 | | XLogP3-AA | 5.4 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 5 | | Complexity | 708 | | Topological Polar Surface Area (A^2) | 131 | | Heavy Atom Count | 29 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17227711 | | Protein-Protein Interaction Modulator SVM score | 1.0733071 | | Predicted Log 10(IC50) values | 4.8618687 | | 2D Structure |  |
Record No:524
|
| DB_ACCESS_NUMBER | PPIM1619 | | CID | 1576659 | | CHEMBL_ID | CHEMBL243190 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 448.34 | | XLogP3-AA | 5.3 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 5 | | Complexity | 596 | | Topological Polar Surface Area (A^2) | 115 | | Heavy Atom Count | 26 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 11700 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17227711 | | Protein-Protein Interaction Modulator SVM score | 0.92211989 | | Predicted Log 10(IC50) values | 4.9322719 | | 2D Structure |  |
Record No:525
|
| DB_ACCESS_NUMBER | PPIM1620 | | CID | 44429179 | | CHEMBL_ID | CHEMBL243203 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 441.35 | | XLogP3-AA | 3.2 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 3 | | Complexity | 584 | | Topological Polar Surface Area (A^2) | 107 | | Heavy Atom Count | 25 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17227711 | | Protein-Protein Interaction Modulator SVM score | 0.66023802 | | Predicted Log 10(IC50) values | 4.9304425 | | 2D Structure |  |
Record No:526
|
| DB_ACCESS_NUMBER | PPIM1621 | | CID | 44429180 | | CHEMBL_ID | CHEMBL243411 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 488.41 | | XLogP3-AA | 6.2 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 8 | | Complexity | 667 | | Topological Polar Surface Area (A^2) | 104 | | Heavy Atom Count | 29 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17227711 | | Protein-Protein Interaction Modulator SVM score | 1.483673 | | Predicted Log 10(IC50) values | 4.8615253 | | 2D Structure |  |
Record No:527
|
| DB_ACCESS_NUMBER | PPIM1622 | | CID | 73357106 | | CHEMBL_ID | CHEMBL2436885 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 418.44 | | XLogP3-AA | 3.7 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 4 | | Complexity | 677 | | Topological Polar Surface Area (A^2) | 114 | | Heavy Atom Count | 31 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24095762 | | Protein-Protein Interaction Modulator SVM score | 0.46103635 | | Predicted Log 10(IC50) values | 4.910199 | | 2D Structure |  |
Record No:528
|
| DB_ACCESS_NUMBER | PPIM1623 | | CID | 73347969 | | CHEMBL_ID | CHEMBL2436886 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 344.36 | | XLogP3-AA | 2.8 | | Hydrogen Bond Donor Count | 5 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 6 | | Complexity | 453 | | Topological Polar Surface Area (A^2) | 119 | | Heavy Atom Count | 25 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24095762 | | Protein-Protein Interaction Modulator SVM score | -0.7241551 | | Predicted Log 10(IC50) values | 4.8029604 | | 2D Structure |  |
Record No:529
|
| DB_ACCESS_NUMBER | PPIM1624 | | CID | 73347970 | | CHEMBL_ID | CHEMBL2436887 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 378.38 | | XLogP3-AA | 3 | | Hydrogen Bond Donor Count | 5 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 5 | | Complexity | 531 | | Topological Polar Surface Area (A^2) | 119 | | Heavy Atom Count | 28 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24095762 | | Protein-Protein Interaction Modulator SVM score | 1.2623391 | | Predicted Log 10(IC50) values | 4.8893085 | | 2D Structure |  |
Record No:530
|
| DB_ACCESS_NUMBER | PPIM1625 | | CID | 73349519 | | CHEMBL_ID | CHEMBL2436888 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 406.43 | | XLogP3-AA | 3.8 | | Hydrogen Bond Donor Count | 5 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 7 | | Complexity | 560 | | Topological Polar Surface Area (A^2) | 119 | | Heavy Atom Count | 30 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24095762 | | Protein-Protein Interaction Modulator SVM score | 1.2317825 | | Predicted Log 10(IC50) values | 4.9004329 | | 2D Structure |  |
Record No:531
|
| DB_ACCESS_NUMBER | PPIM1626 | | CID | 73347971 | | CHEMBL_ID | CHEMBL2436889 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 194.14 | | XLogP3-AA | -0.4 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 0 | | Complexity | 281 | | Topological Polar Surface Area (A^2) | 102 | | Heavy Atom Count | 14 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24095762 | | Protein-Protein Interaction Modulator SVM score | -1.0899985 | | Predicted Log 10(IC50) values | 5.2298344 | | 2D Structure |  |
Record No:532
|
| DB_ACCESS_NUMBER | PPIM1627 | | CID | 73351068 | | CHEMBL_ID | CHEMBL2436890 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 360.36 | | XLogP3-AA | 3 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 3 | | Complexity | 569 | | Topological Polar Surface Area (A^2) | 93.4 | | Heavy Atom Count | 27 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24095762 | | Protein-Protein Interaction Modulator SVM score | 0.68705403 | | Predicted Log 10(IC50) values | 5.0650778 | | 2D Structure |  |
Record No:533
|
| DB_ACCESS_NUMBER | PPIM1628 | | CID | 73351069 | | CHEMBL_ID | CHEMBL2436891 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 390.39 | | XLogP3-AA | 3 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 3 | | Complexity | 635 | | Topological Polar Surface Area (A^2) | 114 | | Heavy Atom Count | 29 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24095762 | | Protein-Protein Interaction Modulator SVM score | 0.28495243 | | Predicted Log 10(IC50) values | 4.9601087 | | 2D Structure |  |
Record No:534
|
| DB_ACCESS_NUMBER | PPIM1629 | | CID | 73355661 | | CHEMBL_ID | CHEMBL2442249 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 449.90 | | XLogP3-AA | 5.1 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 4 | | Complexity | 579 | | Topological Polar Surface Area (A^2) | 39.6 | | Heavy Atom Count | 31 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 310 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23993674 | | Protein-Protein Interaction Modulator SVM score | -1.2406626 | | Predicted Log 10(IC50) values | 4.895379 | | 2D Structure |  |
Record No:535
|
| DB_ACCESS_NUMBER | PPIM1630 | | CID | 44442994 | | CHEMBL_ID | CHEMBL246836 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 462.59 | | XLogP3-AA | 4.4 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 8 | | Complexity | 639 | | Topological Polar Surface Area (A^2) | 81.4 | | Heavy Atom Count | 34 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | BAD | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17555961 | | Protein-Protein Interaction Modulator SVM score | 0.78615534 | | Predicted Log 10(IC50) values | 4.8871697 | | 2D Structure |  |
Record No:536
|
| DB_ACCESS_NUMBER | PPIM1631 | | CID | 44442991 | | CHEMBL_ID | CHEMBL248030 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 354.45 | | XLogP3-AA | 4 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 6 | | Complexity | 446 | | Topological Polar Surface Area (A^2) | 77.8 | | Heavy Atom Count | 26 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | BAD | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17555961 | | Protein-Protein Interaction Modulator SVM score | -0.53404161 | | Predicted Log 10(IC50) values | 4.9027293 | | 2D Structure |  |
Record No:537
|
| DB_ACCESS_NUMBER | PPIM1632 | | CID | 44442996 | | CHEMBL_ID | CHEMBL250899 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 394.51 | | XLogP3-AA | 5.4 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 6 | | Complexity | 511 | | Topological Polar Surface Area (A^2) | 77.8 | | Heavy Atom Count | 29 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | BAD | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17555961 | | Protein-Protein Interaction Modulator SVM score | 0.9994762 | | Predicted Log 10(IC50) values | 4.9257058 | | 2D Structure |  |
Record No:538
|
| DB_ACCESS_NUMBER | PPIM1633 | | CID | 44456175 | | CHEMBL_ID | CHEMBL256858 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 1010.8 | | XLogP3-AA | 10.6 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 12 | | Rotatable Bond Count | 21 | | Complexity | 1460 | | Topological Polar Surface Area (A^2) | 227 | | Heavy Atom Count | 60 | | Defined Atom Stereocenter Count | 2 | | Defined Bond Stereocenter Count | 2 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | BAD | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18023349 | | Protein-Protein Interaction Modulator SVM score | 0.66057726 | | Predicted Log 10(IC50) values | 0.29499768 | | 2D Structure |  |
Record No:539
|
| DB_ACCESS_NUMBER | PPIM1634 | | CID | 44456125 | | CHEMBL_ID | CHEMBL257687 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 476.40 | | XLogP3-AA | 5.9 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 7 | | Complexity | 625 | | Topological Polar Surface Area (A^2) | 104 | | Heavy Atom Count | 28 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | BAD | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18023349 | | Protein-Protein Interaction Modulator SVM score | 0.99918833 | | Predicted Log 10(IC50) values | 4.9147356 | | 2D Structure |  |
Record No:540
|
| DB_ACCESS_NUMBER | PPIM1635 | | CID | 44457514 | | CHEMBL_ID | CHEMBL258819 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 483.49 | | XLogP3-AA | 5.6 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 4 | | Complexity | 984 | | Topological Polar Surface Area (A^2) | 138 | | Heavy Atom Count | 35 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 2 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 120 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1, BAD | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18237106 | | Protein-Protein Interaction Modulator SVM score | 0.94581945 | | Predicted Log 10(IC50) values | 4.8437863 | | 2D Structure |  |
Record No:541
|
| DB_ACCESS_NUMBER | PPIM1636 | | CID | 72311 | | CHEMBL_ID | CHEMBL258893 | | NSC_ID | NSC646662 | | PDB_CODE | | | Molecular Weight (g/mol) | 383.82 | | XLogP3-AA | | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 2 | | Complexity | 516 | | Topological Polar Surface Area (A^2) | 40.8 | | Heavy Atom Count | 27 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 2 | | Experimentally verified IC50 values (nM) | 10 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | YWHAG, VRK3, VRK2, VRK1, Txnrd1, TSHR, TRPV1, TRHR, TNIK | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18925736 | | Protein-Protein Interaction Modulator SVM score | 0.074971739 | | Predicted Log 10(IC50) values | 5.0568977 | | 2D Structure |  |
Record No:542
|
| DB_ACCESS_NUMBER | PPIM1637 | | CID | 24801007 | | CHEMBL_ID | CHEMBL259033 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 392.40 | | XLogP3-AA | 5.6 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 6 | | Complexity | 562 | | Topological Polar Surface Area (A^2) | 104 | | Heavy Atom Count | 29 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 2600 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18237106 | | Protein-Protein Interaction Modulator SVM score | 1.0933162 | | Predicted Log 10(IC50) values | 4.9617867 | | 2D Structure |  |
Record No:543
|
| DB_ACCESS_NUMBER | PPIM1638 | | CID | 24801008 | | CHEMBL_ID | CHEMBL259034 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 476.48 | | XLogP3-AA | 7.4 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 6 | | Complexity | 755 | | Topological Polar Surface Area (A^2) | 104 | | Heavy Atom Count | 36 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 290 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1, BAD | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18237106 | | Protein-Protein Interaction Modulator SVM score | 0.83215066 | | Predicted Log 10(IC50) values | 4.7282512 | | 2D Structure |  |
Record No:544
|
| DB_ACCESS_NUMBER | PPIM1639 | | CID | 16109163 | | CHEMBL_ID | CHEMBL266944 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 857.07 | | XLogP3-AA | 7.7 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 12 | | Rotatable Bond Count | 16 | | Complexity | 1540 | | Topological Polar Surface Area (A^2) | 207 | | Heavy Atom Count | 59 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 9.1 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 0.99934941 | | Predicted Log 10(IC50) values | 1.749505 | | 2D Structure |  |
Record No:545
|
| DB_ACCESS_NUMBER | PPIM1640 | | CID | 16109067 | | CHEMBL_ID | CHEMBL268908 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 761.95 | | XLogP3-AA | 7.6 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 11 | | Rotatable Bond Count | 16 | | Complexity | 1240 | | Topological Polar Surface Area (A^2) | 180 | | Heavy Atom Count | 53 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 75 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.1808348 | | Predicted Log 10(IC50) values | 3.2268181 | | 2D Structure |  |
Record No:546
|
| DB_ACCESS_NUMBER | PPIM1641 | | CID | 24800647 | | CHEMBL_ID | CHEMBL269836 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 272.3 | | XLogP3-AA | 3.9 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 3 | | Complexity | 335 | | Topological Polar Surface Area (A^2) | 77.8 | | Heavy Atom Count | 20 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 30700 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18237106 | | Protein-Protein Interaction Modulator SVM score | -0.9883795 | | Predicted Log 10(IC50) values | 5.0900786 | | 2D Structure |  |
Record No:547
|
| DB_ACCESS_NUMBER | PPIM1642 | | CID | 24800648 | | CHEMBL_ID | CHEMBL270268 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 364.39 | | XLogP3-AA | 5.4 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 5 | | Complexity | 479 | | Topological Polar Surface Area (A^2) | 87 | | Heavy Atom Count | 27 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 3060 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18237106 | | Protein-Protein Interaction Modulator SVM score | 0.46876061 | | Predicted Log 10(IC50) values | 4.919001 | | 2D Structure |  |
Record No:548
|
| DB_ACCESS_NUMBER | PPIM1643 | | CID | 44456329 | | CHEMBL_ID | CHEMBL270646 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 840.99 | | XLogP3-AA | 8.7 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 13 | | Rotatable Bond Count | 18 | | Complexity | 1400 | | Topological Polar Surface Area (A^2) | 258 | | Heavy Atom Count | 57 | | Defined Atom Stereocenter Count | 2 | | Defined Bond Stereocenter Count | 2 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | BAD | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18023349 | | Protein-Protein Interaction Modulator SVM score | 1.0001259 | | Predicted Log 10(IC50) values | 1.0200025 | | 2D Structure |  |
Record No:549
|
| DB_ACCESS_NUMBER | PPIM1644 | | CID | 44456210 | | CHEMBL_ID | CHEMBL272110 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 922.73 | | XLogP3-AA | 10.9 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 15 | | Complexity | 1360 | | Topological Polar Surface Area (A^2) | 208 | | Heavy Atom Count | 54 | | Defined Atom Stereocenter Count | 2 | | Defined Bond Stereocenter Count | 2 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | BAD | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18023349 | | Protein-Protein Interaction Modulator SVM score | 1.0005335 | | Predicted Log 10(IC50) values | 0.29243392 | | 2D Structure |  |
Record No:550
|
| DB_ACCESS_NUMBER | PPIM1645 | | CID | 44456249 | | CHEMBL_ID | CHEMBL272974 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 885.04 | | XLogP3-AA | 8.5 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 14 | | Rotatable Bond Count | 21 | | Complexity | 1450 | | Topological Polar Surface Area (A^2) | 267 | | Heavy Atom Count | 60 | | Defined Atom Stereocenter Count | 2 | | Defined Bond Stereocenter Count | 2 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | BAD | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18023349 | | Protein-Protein Interaction Modulator SVM score | 0.33076878 | | Predicted Log 10(IC50) values | 0.52729 | | 2D Structure |  |
Record No:551
|
| DB_ACCESS_NUMBER | PPIM1646 | | CID | 44278271 | | CHEMBL_ID | CHEMBL27963 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 484.54 | | XLogP3-AA | 4.6 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 12 | | Complexity | 733 | | Topological Polar Surface Area (A^2) | 142 | | Heavy Atom Count | 35 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 15006365 | | Protein-Protein Interaction Modulator SVM score | 0.79004303 | | Predicted Log 10(IC50) values | 4.8596974 | | 2D Structure |  |
Record No:552
|
| DB_ACCESS_NUMBER | PPIM1647 | | CID | 11235484 | | CHEMBL_ID | CHEMBL281240 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 419.56 | | XLogP3-AA | 4.9 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 10 | | Complexity | 581 | | Topological Polar Surface Area (A^2) | 98.7 | | Heavy Atom Count | 30 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 15006365 | | Protein-Protein Interaction Modulator SVM score | 0.59285324 | | Predicted Log 10(IC50) values | 4.9516505 | | 2D Structure |  |
Record No:553
|
| DB_ACCESS_NUMBER | PPIM1648 | | CID | 11316476 | | CHEMBL_ID | CHEMBL28137 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 434.57 | | XLogP3-AA | 4.7 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 11 | | Complexity | 595 | | Topological Polar Surface Area (A^2) | 84.9 | | Heavy Atom Count | 31 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 15006365 | | Protein-Protein Interaction Modulator SVM score | 0.063113047 | | Predicted Log 10(IC50) values | 4.9504788 | | 2D Structure |  |
Record No:554
|
| DB_ACCESS_NUMBER | PPIM1649 | | CID | 11419664 | | CHEMBL_ID | CHEMBL282624 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 454.56 | | XLogP3-AA | 5.1 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 10 | | Complexity | 649 | | Topological Polar Surface Area (A^2) | 95.9 | | Heavy Atom Count | 33 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 15006365 | | Protein-Protein Interaction Modulator SVM score | 1.1873579 | | Predicted Log 10(IC50) values | 4.9040537 | | 2D Structure |  |
Record No:555
|
| DB_ACCESS_NUMBER | PPIM1650 | | CID | 11774143 | | CHEMBL_ID | CHEMBL284686 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 406.52 | | XLogP3-AA | 3.9 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 10 | | Complexity | 553 | | Topological Polar Surface Area (A^2) | 84.9 | | Heavy Atom Count | 29 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 15006365 | | Protein-Protein Interaction Modulator SVM score | 0.63064786 | | Predicted Log 10(IC50) values | 4.9645408 | | 2D Structure |  |
Record No:556
|
| DB_ACCESS_NUMBER | PPIM1651 | | CID | 44278214 | | CHEMBL_ID | CHEMBL28478 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 504.62 | | XLogP3-AA | 6.4 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 10 | | Complexity | 774 | | Topological Polar Surface Area (A^2) | 95.9 | | Heavy Atom Count | 37 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 15006365 | | Protein-Protein Interaction Modulator SVM score | 1.1187201 | | Predicted Log 10(IC50) values | 4.6111588 | | 2D Structure |  |
Record No:557
|
| DB_ACCESS_NUMBER | PPIM1652 | | CID | 11463494 | | CHEMBL_ID | CHEMBL28504 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 392.49 | | XLogP3-AA | 3.4 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 9 | | Complexity | 539 | | Topological Polar Surface Area (A^2) | 84.9 | | Heavy Atom Count | 28 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 15006365 | | Protein-Protein Interaction Modulator SVM score | 0.99591248 | | Predicted Log 10(IC50) values | 4.97592 | | 2D Structure |  |
Record No:558
|
| DB_ACCESS_NUMBER | PPIM1653 | | CID | 11750522 | | CHEMBL_ID | CHEMBL286715 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 420.55 | | XLogP3-AA | 4.3 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 10 | | Complexity | 580 | | Topological Polar Surface Area (A^2) | 95.9 | | Heavy Atom Count | 30 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 15006365 | | Protein-Protein Interaction Modulator SVM score | 0.49710478 | | Predicted Log 10(IC50) values | 4.9536186 | | 2D Structure |  |
Record No:559
|
| DB_ACCESS_NUMBER | PPIM1654 | | CID | 44278284 | | CHEMBL_ID | CHEMBL286730 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 492.61 | | XLogP3-AA | 5 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 13 | | Complexity | 735 | | Topological Polar Surface Area (A^2) | 133 | | Heavy Atom Count | 35 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 15006365 | | Protein-Protein Interaction Modulator SVM score | 0.99082924 | | Predicted Log 10(IC50) values | 4.828383 | | 2D Structure |  |
Record No:560
|
| DB_ACCESS_NUMBER | PPIM1655 | | CID | 11246769 | | CHEMBL_ID | CHEMBL28872 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 406.52 | | XLogP3-AA | 3.9 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 10 | | Complexity | 553 | | Topological Polar Surface Area (A^2) | 84.9 | | Heavy Atom Count | 29 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 15006365 | | Protein-Protein Interaction Modulator SVM score | 0.63064786 | | Predicted Log 10(IC50) values | 4.9645408 | | 2D Structure |  |
Record No:561
|
| DB_ACCESS_NUMBER | PPIM1656 | | CID | 44278551 | | CHEMBL_ID | CHEMBL28926 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 454.56 | | XLogP3-AA | 4.6 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 10 | | Complexity | 649 | | Topological Polar Surface Area (A^2) | 84.9 | | Heavy Atom Count | 33 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 15006365 | | Protein-Protein Interaction Modulator SVM score | 0.93281256 | | Predicted Log 10(IC50) values | 4.8934674 | | 2D Structure |  |
Record No:562
|
| DB_ACCESS_NUMBER | PPIM1657 | | CID | 44278346 | | CHEMBL_ID | CHEMBL28938 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 464.55 | | XLogP3-AA | 4.1 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 12 | | Complexity | 692 | | Topological Polar Surface Area (A^2) | 133 | | Heavy Atom Count | 33 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 15006365 | | Protein-Protein Interaction Modulator SVM score | 1.1191012 | | Predicted Log 10(IC50) values | 4.8966673 | | 2D Structure |  |
Record No:563
|
| DB_ACCESS_NUMBER | PPIM1658 | | CID | 44278239 | | CHEMBL_ID | CHEMBL29180 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 264.28 | | XLogP3-AA | -0.1 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 5 | | Complexity | 347 | | Topological Polar Surface Area (A^2) | 75.7 | | Heavy Atom Count | 19 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 15006365 | | Protein-Protein Interaction Modulator SVM score | -1.0074671 | | Predicted Log 10(IC50) values | 5.1651291 | | 2D Structure |  |
Record No:564
|
| DB_ACCESS_NUMBER | PPIM1659 | | CID | 44278056 | | CHEMBL_ID | CHEMBL29843 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 534.60 | | XLogP3-AA | 5.9 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 12 | | Complexity | 860 | | Topological Polar Surface Area (A^2) | 142 | | Heavy Atom Count | 39 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 15006365 | | Protein-Protein Interaction Modulator SVM score | 1.1155641 | | Predicted Log 10(IC50) values | 4.7831665 | | 2D Structure |  |
Record No:565
|
| DB_ACCESS_NUMBER | PPIM1660 | | CID | 76320719 | | CHEMBL_ID | CHEMBL3085437 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 265.71 | | XLogP3-AA | 1.2 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 3 | | Complexity | 273 | | Topological Polar Surface Area (A^2) | 46.2 | | Heavy Atom Count | 18 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20870405 | | Protein-Protein Interaction Modulator SVM score | -0.98678896 | | Predicted Log 10(IC50) values | 5.1575575 | | 2D Structure |  |
Record No:566
|
| DB_ACCESS_NUMBER | PPIM1661 | | CID | 76309785 | | CHEMBL_ID | CHEMBL3085438 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 303.83 | | XLogP3-AA | 3.9 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 2 | | Rotatable Bond Count | 6 | | Complexity | 296 | | Topological Polar Surface Area (A^2) | 23.5 | | Heavy Atom Count | 21 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20870405 | | Protein-Protein Interaction Modulator SVM score | -1.0317982 | | Predicted Log 10(IC50) values | 5.0268656 | | 2D Structure |  |
Record No:567
|
| DB_ACCESS_NUMBER | PPIM1662 | | CID | 72715983 | | CHEMBL_ID | CHEMBL3125475 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 502.57 | | XLogP3-AA | 6.3 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 11 | | Complexity | 797 | | Topological Polar Surface Area (A^2) | 112 | | Heavy Atom Count | 35 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | Adora1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24456288 | | Protein-Protein Interaction Modulator SVM score | 0.97945168 | | Predicted Log 10(IC50) values | 4.6776914 | | 2D Structure |  |
Record No:568
|
| DB_ACCESS_NUMBER | PPIM1663 | | CID | 72715984 | | CHEMBL_ID | CHEMBL3125476 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 615.49 | | XLogP3-AA | 7.1 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 11 | | Complexity | 904 | | Topological Polar Surface Area (A^2) | 112 | | Heavy Atom Count | 39 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 13000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24456288 | | Protein-Protein Interaction Modulator SVM score | 0.8114165 | | Predicted Log 10(IC50) values | 4.4910922 | | 2D Structure |  |
Record No:569
|
| DB_ACCESS_NUMBER | PPIM1664 | | CID | 95864 | | CHEMBL_ID | CHEMBL312607 | | NSC_ID | NSC40258 | | PDB_CODE | | | Molecular Weight (g/mol) | 178.20 | | XLogP3-AA | 2.8 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 1 | | Complexity | 193 | | Topological Polar Surface Area (A^2) | 65.5 | | Heavy Atom Count | 12 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 100000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | FKBP1A, UBE2N, FKBP1A, CYP2A6 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23244564 | | Protein-Protein Interaction Modulator SVM score | -1.0334897 | | Predicted Log 10(IC50) values | 5.2986356 | | 2D Structure |  |
Record No:570
|
| DB_ACCESS_NUMBER | PPIM1665 | | CID | 72793103 | | CHEMBL_ID | CHEMBL3126113 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 466.49 | | XLogP3-AA | 5.6 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 8 | | Complexity | 739 | | Topological Polar Surface Area (A^2) | 101 | | Heavy Atom Count | 35 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 540 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24215352 | | Protein-Protein Interaction Modulator SVM score | 0.83047433 | | Predicted Log 10(IC50) values | 4.7618876 | | 2D Structure |  |
Record No:571
|
| DB_ACCESS_NUMBER | PPIM1666 | | CID | 25058455 | | CHEMBL_ID | CHEMBL3126114 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 438.99 | | XLogP3-AA | 3.1 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 5 | | Complexity | 652 | | Topological Polar Surface Area (A^2) | 43.8 | | Heavy Atom Count | 31 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 22000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24215352 | | Protein-Protein Interaction Modulator SVM score | -0.41326024 | | Predicted Log 10(IC50) values | 4.8735813 | | 2D Structure |  |
Record No:572
|
| DB_ACCESS_NUMBER | PPIM1667 | | CID | 72793104 | | CHEMBL_ID | CHEMBL3126115 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 767.32 | | XLogP3-AA | 8.1 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 11 | | Rotatable Bond Count | 10 | | Complexity | 1450 | | Topological Polar Surface Area (A^2) | 133 | | Heavy Atom Count | 51 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 8000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24215352 | | Protein-Protein Interaction Modulator SVM score | 1.2983715 | | Predicted Log 10(IC50) values | 4.2344931 | | 2D Structure |  |
Record No:573
|
| DB_ACCESS_NUMBER | PPIM1668 | | CID | 72793174 | | CHEMBL_ID | CHEMBL3126116 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 657.73 | | XLogP3-AA | 5.6 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 12 | | Rotatable Bond Count | 12 | | Complexity | 1100 | | Topological Polar Surface Area (A^2) | 164 | | Heavy Atom Count | 43 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 150 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24215352 | | Protein-Protein Interaction Modulator SVM score | 1.0798756 | | Predicted Log 10(IC50) values | 4.9433666 | | 2D Structure |  |
Record No:574
|
| DB_ACCESS_NUMBER | PPIM1669 | | CID | 25058454 | | CHEMBL_ID | CHEMBL3126117 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 553.63 | | XLogP3-AA | 3.8 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 12 | | Rotatable Bond Count | 10 | | Complexity | 865 | | Topological Polar Surface Area (A^2) | 161 | | Heavy Atom Count | 35 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 26000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24215352 | | Protein-Protein Interaction Modulator SVM score | 1.0758494 | | Predicted Log 10(IC50) values | 4.8533023 | | 2D Structure |  |
Record No:575
|
| DB_ACCESS_NUMBER | PPIM1670 | | CID | 72793176 | | CHEMBL_ID | CHEMBL3126119 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 887.03 | | XLogP3-AA | 7.6 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 12 | | Rotatable Bond Count | 18 | | Complexity | 1610 | | Topological Polar Surface Area (A^2) | 222 | | Heavy Atom Count | 63 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 4.4 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24215352 | | Protein-Protein Interaction Modulator SVM score | 0.74085126 | | Predicted Log 10(IC50) values | 1.2381689 | | 2D Structure |  |
Record No:576
|
| DB_ACCESS_NUMBER | PPIM1671 | | CID | 72793245 | | CHEMBL_ID | CHEMBL3126120 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 901.06 | | XLogP3-AA | 8 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 12 | | Rotatable Bond Count | 18 | | Complexity | 1630 | | Topological Polar Surface Area (A^2) | 222 | | Heavy Atom Count | 64 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 3.7 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24215352 | | Protein-Protein Interaction Modulator SVM score | 0.68815021 | | Predicted Log 10(IC50) values | 1.1055837 | | 2D Structure |  |
Record No:577
|
| DB_ACCESS_NUMBER | PPIM1672 | | CID | 71548999 | | CHEMBL_ID | CHEMBL3260036 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 496.39 | | XLogP3-AA | 4.8 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 8 | | Complexity | 648 | | Topological Polar Surface Area (A^2) | 115 | | Heavy Atom Count | 29 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 100000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24749893 | | Protein-Protein Interaction Modulator SVM score | 1.237764 | | Predicted Log 10(IC50) values | 4.8997816 | | 2D Structure |  |
Record No:578
|
| DB_ACCESS_NUMBER | PPIM1673 | | CID | 90656473 | | CHEMBL_ID | CHEMBL3260042 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 312.10 | | XLogP3-AA | 3.3 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 2 | | Rotatable Bond Count | 2 | | Complexity | 232 | | Topological Polar Surface Area (A^2) | 26.3 | | Heavy Atom Count | 15 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24749893 | | Protein-Protein Interaction Modulator SVM score | -1.0260524 | | Predicted Log 10(IC50) values | 4.8797461 | | 2D Structure |  |
Record No:579
|
| DB_ACCESS_NUMBER | PPIM1674 | | CID | 16241412 | | CHEMBL_ID | CHEMBL3265288 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 347.43 | | XLogP3-AA | 2.7 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 3 | | Complexity | 685 | | Topological Polar Surface Area (A^2) | 111 | | Heavy Atom Count | 24 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 4720 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | VCA0002, menB, MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24749893 | | Protein-Protein Interaction Modulator SVM score | -0.36869603 | | Predicted Log 10(IC50) values | 4.9488426 | | 2D Structure |  |
Record No:580
|
| DB_ACCESS_NUMBER | PPIM1675 | | CID | 44609307 | | CHEMBL_ID | CHEMBL3265294 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 465.53 | | XLogP3-AA | 5.1 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 7 | | Complexity | 725 | | Topological Polar Surface Area (A^2) | 137 | | Heavy Atom Count | 32 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 2030 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24749893 | | Protein-Protein Interaction Modulator SVM score | 0.53295319 | | Predicted Log 10(IC50) values | 4.8677664 | | 2D Structure |  |
Record No:581
|
| DB_ACCESS_NUMBER | PPIM1676 | | CID | 71549001 | | CHEMBL_ID | CHEMBL3265295 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 465.53 | | XLogP3-AA | 5.1 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 7 | | Complexity | 733 | | Topological Polar Surface Area (A^2) | 137 | | Heavy Atom Count | 32 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 2310 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24749893 | | Protein-Protein Interaction Modulator SVM score | 0.41910778 | | Predicted Log 10(IC50) values | 4.86032 | | 2D Structure |  |
Record No:582
|
| DB_ACCESS_NUMBER | PPIM1677 | | CID | 71549412 | | CHEMBL_ID | CHEMBL3265296 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 465.53 | | XLogP3-AA | 5.1 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 7 | | Complexity | 733 | | Topological Polar Surface Area (A^2) | 137 | | Heavy Atom Count | 32 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 9900 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24749893 | | Protein-Protein Interaction Modulator SVM score | 0.41910778 | | Predicted Log 10(IC50) values | 4.86032 | | 2D Structure |  |
Record No:583
|
| DB_ACCESS_NUMBER | PPIM1678 | | CID | 71548702 | | CHEMBL_ID | CHEMBL3265297 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 499.98 | | XLogP3-AA | 5.7 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 7 | | Complexity | 759 | | Topological Polar Surface Area (A^2) | 137 | | Heavy Atom Count | 33 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 170 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24749893 | | Protein-Protein Interaction Modulator SVM score | 0.89468518 | | Predicted Log 10(IC50) values | 4.8058769 | | 2D Structure |  |
Record No:584
|
| DB_ACCESS_NUMBER | PPIM1679 | | CID | 86765310 | | CHEMBL_ID | CHEMBL3265299 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 481.53 | | XLogP3-AA | 5 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 8 | | Complexity | 743 | | Topological Polar Surface Area (A^2) | 147 | | Heavy Atom Count | 33 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 180 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24749893 | | Protein-Protein Interaction Modulator SVM score | 0.58639052 | | Predicted Log 10(IC50) values | 4.8677325 | | 2D Structure |  |
Record No:585
|
| DB_ACCESS_NUMBER | PPIM1680 | | CID | 59438327 | | CHEMBL_ID | CHEMBL3287282 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 414.48 | | XLogP3-AA | 5.4 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 4 | | Complexity | 659 | | Topological Polar Surface Area (A^2) | 116 | | Heavy Atom Count | 30 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 20 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24944740 | | Protein-Protein Interaction Modulator SVM score | 0.63635142 | | Predicted Log 10(IC50) values | 4.9338365 | | 2D Structure |  |
Record No:586
|
| DB_ACCESS_NUMBER | PPIM1681 | | CID | 71297204 | | CHEMBL_ID | CHEMBL3287283 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 420.50 | | XLogP3-AA | 5.5 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 4 | | Complexity | 648 | | Topological Polar Surface Area (A^2) | 144 | | Heavy Atom Count | 29 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 13 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24944740 | | Protein-Protein Interaction Modulator SVM score | 0.96568391 | | Predicted Log 10(IC50) values | 4.9144176 | | 2D Structure |  |
Record No:587
|
| DB_ACCESS_NUMBER | PPIM1682 | | CID | 90644931 | | CHEMBL_ID | CHEMBL3287284 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 411.47 | | XLogP3-AA | 5.9 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 5 | | Complexity | 605 | | Topological Polar Surface Area (A^2) | 103 | | Heavy Atom Count | 30 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 20000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24944740 | | Protein-Protein Interaction Modulator SVM score | 0.6001556 | | Predicted Log 10(IC50) values | 4.9685358 | | 2D Structure |  |
Record No:588
|
| DB_ACCESS_NUMBER | PPIM1683 | | CID | 90644932 | | CHEMBL_ID | CHEMBL3287285 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 425.46 | | XLogP3-AA | 5.2 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 4 | | Complexity | 677 | | Topological Polar Surface Area (A^2) | 120 | | Heavy Atom Count | 31 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24944740 | | Protein-Protein Interaction Modulator SVM score | 0.68079283 | | Predicted Log 10(IC50) values | 4.9089175 | | 2D Structure |  |
Record No:589
|
| DB_ACCESS_NUMBER | PPIM1684 | | CID | 90644933 | | CHEMBL_ID | CHEMBL3287286 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 415.51 | | XLogP3-AA | 5.8 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 5 | | Complexity | 605 | | Topological Polar Surface Area (A^2) | 103 | | Heavy Atom Count | 30 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 9200 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24944740 | | Protein-Protein Interaction Modulator SVM score | 0.632213 | | Predicted Log 10(IC50) values | 4.9640464 | | 2D Structure |  |
Record No:590
|
| DB_ACCESS_NUMBER | PPIM1685 | | CID | 90644934 | | CHEMBL_ID | CHEMBL3287287 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 429.49 | | XLogP3-AA | 4.9 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 4 | | Complexity | 677 | | Topological Polar Surface Area (A^2) | 120 | | Heavy Atom Count | 31 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 9600 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24944740 | | Protein-Protein Interaction Modulator SVM score | 0.7760424 | | Predicted Log 10(IC50) values | 4.9076695 | | 2D Structure |  |
Record No:591
|
| DB_ACCESS_NUMBER | PPIM1686 | | CID | 46842207 | | CHEMBL_ID | CHEMBL3287288 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 430.48 | | XLogP3-AA | 4.3 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 3 | | Complexity | 679 | | Topological Polar Surface Area (A^2) | 124 | | Heavy Atom Count | 31 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 720 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24944740 | | Protein-Protein Interaction Modulator SVM score | 0.7424835 | | Predicted Log 10(IC50) values | 4.9048129 | | 2D Structure |  |
Record No:592
|
| DB_ACCESS_NUMBER | PPIM1687 | | CID | 90644935 | | CHEMBL_ID | CHEMBL3287289 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 415.42 | | XLogP3-AA | 4.2 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 4 | | Complexity | 667 | | Topological Polar Surface Area (A^2) | 138 | | Heavy Atom Count | 30 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 5300 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24944740 | | Protein-Protein Interaction Modulator SVM score | 0.54976256 | | Predicted Log 10(IC50) values | 4.9075267 | | 2D Structure |  |
Record No:593
|
| DB_ACCESS_NUMBER | PPIM1688 | | CID | 90644936 | | CHEMBL_ID | CHEMBL3287290 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 431.48 | | XLogP3-AA | 5 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 4 | | Complexity | 666 | | Topological Polar Surface Area (A^2) | 149 | | Heavy Atom Count | 30 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 5100 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24944740 | | Protein-Protein Interaction Modulator SVM score | 0.79862297 | | Predicted Log 10(IC50) values | 4.9087809 | | 2D Structure |  |
Record No:594
|
| DB_ACCESS_NUMBER | PPIM1689 | | CID | 90644937 | | CHEMBL_ID | CHEMBL3287291 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 415.42 | | XLogP3-AA | 3.9 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 4 | | Complexity | 667 | | Topological Polar Surface Area (A^2) | 138 | | Heavy Atom Count | 30 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 100000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24944740 | | Protein-Protein Interaction Modulator SVM score | 0.54481075 | | Predicted Log 10(IC50) values | 4.907398 | | 2D Structure |  |
Record No:595
|
| DB_ACCESS_NUMBER | PPIM1690 | | CID | 46837056 | | CHEMBL_ID | CHEMBL3287292 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 430.48 | | XLogP3-AA | 4.3 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 4 | | Complexity | 679 | | Topological Polar Surface Area (A^2) | 124 | | Heavy Atom Count | 31 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 270 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24944740 | | Protein-Protein Interaction Modulator SVM score | 0.74577921 | | Predicted Log 10(IC50) values | 4.9073009 | | 2D Structure |  |
Record No:596
|
| DB_ACCESS_NUMBER | PPIM1691 | | CID | 46836567 | | CHEMBL_ID | CHEMBL3287293 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 436.50 | | XLogP3-AA | 4.4 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 4 | | Complexity | 668 | | Topological Polar Surface Area (A^2) | 152 | | Heavy Atom Count | 30 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 91 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24944740 | | Protein-Protein Interaction Modulator SVM score | 0.7876395 | | Predicted Log 10(IC50) values | 4.9120083 | | 2D Structure |  |
Record No:597
|
| DB_ACCESS_NUMBER | PPIM1692 | | CID | 59447629 | | CHEMBL_ID | CHEMBL3287294 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 534.63 | | XLogP3-AA | 6.5 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 7 | | Complexity | 854 | | Topological Polar Surface Area (A^2) | 124 | | Heavy Atom Count | 39 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 610 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24944740 | | Protein-Protein Interaction Modulator SVM score | 1.0751664 | | Predicted Log 10(IC50) values | 4.6789621 | | 2D Structure |  |
Record No:598
|
| DB_ACCESS_NUMBER | PPIM1693 | | CID | 59447631 | | CHEMBL_ID | CHEMBL3287295 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 548.66 | | XLogP3-AA | 7.1 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 8 | | Complexity | 869 | | Topological Polar Surface Area (A^2) | 124 | | Heavy Atom Count | 40 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 32 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24944740 | | Protein-Protein Interaction Modulator SVM score | 1.0828646 | | Predicted Log 10(IC50) values | 4.6677624 | | 2D Structure |  |
Record No:599
|
| DB_ACCESS_NUMBER | PPIM1694 | | CID | 59447540 | | CHEMBL_ID | CHEMBL3287296 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 564.66 | | XLogP3-AA | 6.6 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 9 | | Complexity | 888 | | Topological Polar Surface Area (A^2) | 133 | | Heavy Atom Count | 41 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 16 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24944740 | | Protein-Protein Interaction Modulator SVM score | 1.0893073 | | Predicted Log 10(IC50) values | 4.7191159 | | 2D Structure |  |
Record No:600
|
| DB_ACCESS_NUMBER | PPIM1695 | | CID | 59447641 | | CHEMBL_ID | CHEMBL3287297 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 578.68 | | XLogP3-AA | 7 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 10 | | Complexity | 903 | | Topological Polar Surface Area (A^2) | 133 | | Heavy Atom Count | 42 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 43 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24944740 | | Protein-Protein Interaction Modulator SVM score | 1.0922319 | | Predicted Log 10(IC50) values | 4.7219315 | | 2D Structure |  |
Record No:601
|
| DB_ACCESS_NUMBER | PPIM1696 | | CID | 59447590 | | CHEMBL_ID | CHEMBL3287298 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 532.61 | | XLogP3-AA | 6.6 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 6 | | Complexity | 895 | | Topological Polar Surface Area (A^2) | 124 | | Heavy Atom Count | 39 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 90 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24944740 | | Protein-Protein Interaction Modulator SVM score | 0.95487288 | | Predicted Log 10(IC50) values | 4.7489353 | | 2D Structure |  |
Record No:602
|
| DB_ACCESS_NUMBER | PPIM1697 | | CID | 59447571 | | CHEMBL_ID | CHEMBL3287299 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 546.64 | | XLogP3-AA | 6.9 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 7 | | Complexity | 911 | | Topological Polar Surface Area (A^2) | 124 | | Heavy Atom Count | 40 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 4 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24944740 | | Protein-Protein Interaction Modulator SVM score | 0.98618759 | | Predicted Log 10(IC50) values | 4.7622077 | | 2D Structure |  |
Record No:603
|
| DB_ACCESS_NUMBER | PPIM1698 | | CID | 46836648 | | CHEMBL_ID | CHEMBL3287300 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 556.65 | | XLogP3-AA | 6.4 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 8 | | Complexity | 861 | | Topological Polar Surface Area (A^2) | 161 | | Heavy Atom Count | 39 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 86 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24944740 | | Protein-Protein Interaction Modulator SVM score | 1.1495231 | | Predicted Log 10(IC50) values | 4.8251834 | | 2D Structure |  |
Record No:604
|
| DB_ACCESS_NUMBER | PPIM1699 | | CID | 46836568 | | CHEMBL_ID | CHEMBL3287301 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 570.68 | | XLogP3-AA | 6.7 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 9 | | Complexity | 877 | | Topological Polar Surface Area (A^2) | 161 | | Heavy Atom Count | 40 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24944740 | | Protein-Protein Interaction Modulator SVM score | 1.0987647 | | Predicted Log 10(IC50) values | 4.8175889 | | 2D Structure |  |
Record No:605
|
| DB_ACCESS_NUMBER | PPIM1700 | | CID | 46836110 | | CHEMBL_ID | CHEMBL3287302 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 584.70 | | XLogP3-AA | 7.1 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 10 | | Complexity | 892 | | Topological Polar Surface Area (A^2) | 161 | | Heavy Atom Count | 41 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 7 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24944740 | | Protein-Protein Interaction Modulator SVM score | 1.0621896 | | Predicted Log 10(IC50) values | 4.8106731 | | 2D Structure |  |
Record No:606
|
| DB_ACCESS_NUMBER | PPIM1701 | | CID | 90683309 | | CHEMBL_ID | CHEMBL3297754 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 382.45 | | XLogP3-AA | 3.5 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 5 | | Complexity | 699 | | Topological Polar Surface Area (A^2) | 98 | | Heavy Atom Count | 28 | | Defined Atom Stereocenter Count | 8 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24901800 | | Protein-Protein Interaction Modulator SVM score | -0.37514097 | | Predicted Log 10(IC50) values | 4.93094 | | 2D Structure |  |
Record No:607
|
| DB_ACCESS_NUMBER | PPIM1702 | | CID | 90645494 | | CHEMBL_ID | CHEMBL3298851 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 350.45 | | XLogP3-AA | 4.9 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 5 | | Complexity | 615 | | Topological Polar Surface Area (A^2) | 57.5 | | Heavy Atom Count | 26 | | Defined Atom Stereocenter Count | 8 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24901800 | | Protein-Protein Interaction Modulator SVM score | -0.16810921 | | Predicted Log 10(IC50) values | 5.2115626 | | 2D Structure |  |
Record No:608
|
| DB_ACCESS_NUMBER | PPIM1703 | | CID | 90645495 | | CHEMBL_ID | CHEMBL3298852 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 378.51 | | XLogP3-AA | 6 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 7 | | Complexity | 644 | | Topological Polar Surface Area (A^2) | 57.5 | | Heavy Atom Count | 28 | | Defined Atom Stereocenter Count | 8 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24901800 | | Protein-Protein Interaction Modulator SVM score | -0.85675239 | | Predicted Log 10(IC50) values | 5.085128 | | 2D Structure |  |
Record No:609
|
| DB_ACCESS_NUMBER | PPIM1704 | | CID | 90645496 | | CHEMBL_ID | CHEMBL3298853 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 406.56 | | XLogP3-AA | 7.1 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 9 | | Complexity | 674 | | Topological Polar Surface Area (A^2) | 57.5 | | Heavy Atom Count | 30 | | Defined Atom Stereocenter Count | 8 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24901800 | | Protein-Protein Interaction Modulator SVM score | -0.43609185 | | Predicted Log 10(IC50) values | 4.9501587 | | 2D Structure |  |
Record No:610
|
| DB_ACCESS_NUMBER | PPIM1705 | | CID | 90645497 | | CHEMBL_ID | CHEMBL3298854 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 366.45 | | XLogP3-AA | 4.6 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 5 | | Complexity | 655 | | Topological Polar Surface Area (A^2) | 77.8 | | Heavy Atom Count | 27 | | Defined Atom Stereocenter Count | 8 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24901800 | | Protein-Protein Interaction Modulator SVM score | -0.46638822 | | Predicted Log 10(IC50) values | 5.0627817 | | 2D Structure |  |
Record No:611
|
| DB_ACCESS_NUMBER | PPIM1706 | | CID | 90683305 | | CHEMBL_ID | CHEMBL3298855 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 376.49 | | XLogP3-AA | 5.3 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 6 | | Complexity | 684 | | Topological Polar Surface Area (A^2) | 57.5 | | Heavy Atom Count | 28 | | Defined Atom Stereocenter Count | 8 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24901800 | | Protein-Protein Interaction Modulator SVM score | -0.50051708 | | Predicted Log 10(IC50) values | 5.010236 | | 2D Structure |  |
Record No:612
|
| DB_ACCESS_NUMBER | PPIM1707 | | CID | 90683306 | | CHEMBL_ID | CHEMBL3298856 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 366.45 | | XLogP3-AA | 3.8 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 5 | | Complexity | 659 | | Topological Polar Surface Area (A^2) | 77.8 | | Heavy Atom Count | 27 | | Defined Atom Stereocenter Count | 8 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24901800 | | Protein-Protein Interaction Modulator SVM score | -0.47407234 | | Predicted Log 10(IC50) values | 5.0558033 | | 2D Structure |  |
Record No:613
|
| DB_ACCESS_NUMBER | PPIM1708 | | CID | 90683307 | | CHEMBL_ID | CHEMBL3298857 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 394.51 | | XLogP3-AA | 4.9 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 7 | | Complexity | 689 | | Topological Polar Surface Area (A^2) | 77.8 | | Heavy Atom Count | 29 | | Defined Atom Stereocenter Count | 8 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24901800 | | Protein-Protein Interaction Modulator SVM score | -0.29051789 | | Predicted Log 10(IC50) values | 4.9461148 | | 2D Structure |  |
Record No:614
|
| DB_ACCESS_NUMBER | PPIM1709 | | CID | 90645498 | | CHEMBL_ID | CHEMBL3299033 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 392.49 | | XLogP3-AA | 4.2 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 6 | | Complexity | 729 | | Topological Polar Surface Area (A^2) | 77.8 | | Heavy Atom Count | 29 | | Defined Atom Stereocenter Count | 8 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24901800 | | Protein-Protein Interaction Modulator SVM score | 0.027399352 | | Predicted Log 10(IC50) values | 4.8661001 | | 2D Structure |  |
Record No:615
|
| DB_ACCESS_NUMBER | PPIM1710 | | CID | 90645499 | | CHEMBL_ID | CHEMBL3299034 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 350.45 | | XLogP3-AA | 4.9 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 6 | | Complexity | 615 | | Topological Polar Surface Area (A^2) | 57.5 | | Heavy Atom Count | 26 | | Defined Atom Stereocenter Count | 8 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 24901800 | | Protein-Protein Interaction Modulator SVM score | -0.16865208 | | Predicted Log 10(IC50) values | 5.2120004 | | 2D Structure |  |
Record No:616
|
| DB_ACCESS_NUMBER | PPIM1711 | | CID | 44357033 | | CHEMBL_ID | CHEMBL334590 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 470.74 | | XLogP3-AA | 6 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 4 | | Complexity | 678 | | Topological Polar Surface Area (A^2) | 91.8 | | Heavy Atom Count | 29 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 3300 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 11728179 | | Protein-Protein Interaction Modulator SVM score | 1.3806624 | | Predicted Log 10(IC50) values | 4.8368045 | | 2D Structure |  |
Record No:617
|
| DB_ACCESS_NUMBER | PPIM1712 | | CID | 11369024 | | CHEMBL_ID | CHEMBL334615 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 262.21 | | XLogP3-AA | 0.1 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 2 | | Complexity | 628 | | Topological Polar Surface Area (A^2) | 104 | | Heavy Atom Count | 19 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 2600 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 13678404 | | Protein-Protein Interaction Modulator SVM score | 0.76959353 | | Predicted Log 10(IC50) values | 5.178993 | | 2D Structure |  |
Record No:618
|
| DB_ACCESS_NUMBER | PPIM1713 | | CID | 318018 | | CHEMBL_ID | CHEMBL335140 | | NSC_ID | NSC252040 | | PDB_CODE | | | Molecular Weight (g/mol) | 244.21 | | XLogP3-AA | -0.9 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 0 | | Complexity | 509 | | Topological Polar Surface Area (A^2) | 127 | | Heavy Atom Count | 18 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 11728179 | | Protein-Protein Interaction Modulator SVM score | -1.3414045 | | Predicted Log 10(IC50) values | 5.1782231 | | 2D Structure |  |
Record No:619
|
| DB_ACCESS_NUMBER | PPIM1714 | | CID | 5720188 | | CHEMBL_ID | CHEMBL335265 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 400.30 | | XLogP3-AA | 4.6 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 4 | | Complexity | 513 | | Topological Polar Surface Area (A^2) | 115 | | Heavy Atom Count | 22 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | THRB, MEN1, VDR, TP53, STK33, STAT3, Rorc, POLK, NSD2 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20158203 | | Protein-Protein Interaction Modulator SVM score | 1.1426655 | | Predicted Log 10(IC50) values | 4.833596 | | 2D Structure |  |
Record No:620
|
| DB_ACCESS_NUMBER | PPIM1715 | | CID | 387183 | | CHEMBL_ID | CHEMBL335782 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 334.39 | | XLogP3-AA | 4.7 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 3 | | Complexity | 458 | | Topological Polar Surface Area (A^2) | 31.6 | | Heavy Atom Count | 25 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 12189 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 11728179 | | Protein-Protein Interaction Modulator SVM score | -1.0601975 | | Predicted Log 10(IC50) values | 5.197646 | | 2D Structure |  |
Record No:621
|
| DB_ACCESS_NUMBER | PPIM1716 | | CID | 254111 | | CHEMBL_ID | CHEMBL336901 | | NSC_ID | NSC77867 | | PDB_CODE | | | Molecular Weight (g/mol) | 336.35 | | XLogP3-AA | 3.8 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 0 | | Complexity | 659 | | Topological Polar Surface Area (A^2) | 46.4 | | Heavy Atom Count | 26 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 11728179 | | Protein-Protein Interaction Modulator SVM score | 0.097033212 | | Predicted Log 10(IC50) values | 5.1920026 | | 2D Structure |  |
Record No:622
|
| DB_ACCESS_NUMBER | PPIM1717 | | CID | 6690 | | CHEMBL_ID | CHEMBL337140 | | NSC_ID | NSC47739 | | PDB_CODE | | | Molecular Weight (g/mol) | 442.43 | | XLogP3-AA | 4.9 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 0 | | Complexity | 857 | | Topological Polar Surface Area (A^2) | 92.3 | | Heavy Atom Count | 34 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 11728179 | | Protein-Protein Interaction Modulator SVM score | 0.71344022 | | Predicted Log 10(IC50) values | 4.6342287 | | 2D Structure |  |
Record No:623
|
| DB_ACCESS_NUMBER | PPIM1718 | | CID | 4243078 | | CHEMBL_ID | CHEMBL337147 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 210.23 | | XLogP3-AA | 0.9 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 1 | | Rotatable Bond Count | 0 | | Complexity | 300 | | Topological Polar Surface Area (A^2) | 24.8 | | Heavy Atom Count | 16 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 11728179 | | Protein-Protein Interaction Modulator SVM score | -0.99060646 | | Predicted Log 10(IC50) values | 5.550752 | | 2D Structure |  |
Record No:624
|
| DB_ACCESS_NUMBER | PPIM1719 | | CID | 341016 | | CHEMBL_ID | CHEMBL337153 | | NSC_ID | NSC372364 | | PDB_CODE | | | Molecular Weight (g/mol) | 602.62 | | XLogP3-AA | 6.8 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 2 | | Complexity | 1260 | | Topological Polar Surface Area (A^2) | 112 | | Heavy Atom Count | 45 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 14000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 11728179 | | Protein-Protein Interaction Modulator SVM score | 1.1783038 | | Predicted Log 10(IC50) values | 5.0616062 | | 2D Structure |  |
Record No:625
|
| DB_ACCESS_NUMBER | PPIM1720 | | CID | 11459297 | | CHEMBL_ID | CHEMBL339835 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 248.19 | | XLogP3-AA | -0.2 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 1 | | Complexity | 613 | | Topological Polar Surface Area (A^2) | 115 | | Heavy Atom Count | 18 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 7400 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 13678404 | | Protein-Protein Interaction Modulator SVM score | 0.3158198 | | Predicted Log 10(IC50) values | 5.1586905 | | 2D Structure |  |
Record No:626
|
| DB_ACCESS_NUMBER | PPIM1721 | | CID | 3355449 | | CHEMBL_ID | CHEMBL340270 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 442.15 | | XLogP3-AA | 6.7 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 0 | | Rotatable Bond Count | 2 | | Complexity | 380 | | Topological Polar Surface Area (A^2) | 7.8 | | Heavy Atom Count | 24 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 11700 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 11728179 | | Protein-Protein Interaction Modulator SVM score | -1.0606051 | | Predicted Log 10(IC50) values | 4.3782123 | | 2D Structure |  |
Record No:627
|
| DB_ACCESS_NUMBER | PPIM1722 | | CID | 333491 | | CHEMBL_ID | CHEMBL342179 | | NSC_ID | NSC334707 | | PDB_CODE | | | Molecular Weight (g/mol) | 466.45 | | XLogP3-AA | 5.1 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 1 | | Complexity | 952 | | Topological Polar Surface Area (A^2) | 83.6 | | Heavy Atom Count | 36 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 11728179 | | Protein-Protein Interaction Modulator SVM score | 0.92685244 | | Predicted Log 10(IC50) values | 4.537978 | | 2D Structure |  |
Record No:628
|
| DB_ACCESS_NUMBER | PPIM1723 | | CID | 54695896 | | CHEMBL_ID | CHEMBL342944 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 303.37 | | XLogP3-AA | 3.3 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 3 | | Complexity | 414 | | Topological Polar Surface Area (A^2) | 105 | | Heavy Atom Count | 20 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 11728179 | | Protein-Protein Interaction Modulator SVM score | -1.0803875 | | Predicted Log 10(IC50) values | 4.9580819 | | 2D Structure |  |
Record No:629
|
| DB_ACCESS_NUMBER | PPIM1724 | | CID | 3567022 | | CHEMBL_ID | CHEMBL343296 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 239.27 | | XLogP3-AA | 1.8 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 1 | | Rotatable Bond Count | 0 | | Complexity | 324 | | Topological Polar Surface Area (A^2) | 33.1 | | Heavy Atom Count | 18 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 11728179 | | Protein-Protein Interaction Modulator SVM score | -0.99112905 | | Predicted Log 10(IC50) values | 5.4366093 | | 2D Structure |  |
Record No:630
|
| DB_ACCESS_NUMBER | PPIM1725 | | CID | 353885 | | CHEMBL_ID | CHEMBL343734 | | NSC_ID | NSC603450 | | PDB_CODE | | | Molecular Weight (g/mol) | 282.33 | | XLogP3-AA | 1.7 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 0 | | Complexity | 680 | | Topological Polar Surface Area (A^2) | 92.7 | | Heavy Atom Count | 18 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 11728179 | | Protein-Protein Interaction Modulator SVM score | 0.90806309 | | Predicted Log 10(IC50) values | 5.0899232 | | 2D Structure |  |
Record No:631
|
| DB_ACCESS_NUMBER | PPIM1726 | | CID | 344029 | | CHEMBL_ID | CHEMBL343743 | | NSC_ID | NSC400693 | | PDB_CODE | | | Molecular Weight (g/mol) | 314.18 | | XLogP3-AA | 3.9 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 2 | | Rotatable Bond Count | 2 | | Complexity | 346 | | Topological Polar Surface Area (A^2) | 43.1 | | Heavy Atom Count | 19 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 11728179 | | Protein-Protein Interaction Modulator SVM score | -0.94072345 | | Predicted Log 10(IC50) values | 4.9942799 | | 2D Structure |  |
Record No:632
|
| DB_ACCESS_NUMBER | PPIM1727 | | CID | 339303 | | CHEMBL_ID | CHEMBL344184 | | NSC_ID | NSC365400 | | PDB_CODE | | | Molecular Weight (g/mol) | 300.31 | | XLogP3-AA | 3 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 2 | | Complexity | 370 | | Topological Polar Surface Area (A^2) | 64.8 | | Heavy Atom Count | 22 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 4000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 11728179 | | Protein-Protein Interaction Modulator SVM score | -0.96191963 | | Predicted Log 10(IC50) values | 5.0534421 | | 2D Structure |  |
Record No:633
|
| DB_ACCESS_NUMBER | PPIM1728 | | CID | 8317 | | CHEMBL_ID | CHEMBL344254 | | NSC_ID | NSC2212 | | PDB_CODE | | | Molecular Weight (g/mol) | 456.5 | | XLogP3-AA | 8 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 2 | | Rotatable Bond Count | 0 | | Complexity | 877 | | Topological Polar Surface Area (A^2) | 34.1 | | Heavy Atom Count | 36 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 11728179 | | Protein-Protein Interaction Modulator SVM score | 1.1175454 | | Predicted Log 10(IC50) values | 4.3121086 | | 2D Structure |  |
Record No:634
|
| DB_ACCESS_NUMBER | PPIM1729 | | CID | 11721651 | | CHEMBL_ID | CHEMBL370835 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 667.88 | | XLogP3-AA | 7.9 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 14 | | Complexity | 1050 | | Topological Polar Surface Area (A^2) | 161 | | Heavy Atom Count | 46 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 16451081 | | Protein-Protein Interaction Modulator SVM score | 1.0781183 | | Predicted Log 10(IC50) values | 4.9080571 | | 2D Structure |  |
Record No:635
|
| DB_ACCESS_NUMBER | PPIM1730 | | CID | 11686025 | | CHEMBL_ID | CHEMBL370836 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 639.83 | | XLogP3-AA | 6.9 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 13 | | Complexity | 1010 | | Topological Polar Surface Area (A^2) | 184 | | Heavy Atom Count | 44 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 16451081 | | Protein-Protein Interaction Modulator SVM score | 1.2608363 | | Predicted Log 10(IC50) values | 5.0129003 | | 2D Structure |  |
Record No:636
|
| DB_ACCESS_NUMBER | PPIM1731 | | CID | 11686478 | | CHEMBL_ID | CHEMBL370837 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 803.99 | | XLogP3-AA | 6.9 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 12 | | Rotatable Bond Count | 17 | | Complexity | 1290 | | Topological Polar Surface Area (A^2) | 189 | | Heavy Atom Count | 56 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 16451081 | | Protein-Protein Interaction Modulator SVM score | 1.1212531 | | Predicted Log 10(IC50) values | 2.2591648 | | 2D Structure |  |
Record No:637
|
| DB_ACCESS_NUMBER | PPIM1732 | | CID | 4369509 | | CHEMBL_ID | CHEMBL371861 | | NSC_ID | | | PDB_CODE | 1YSI | | Molecular Weight (g/mol) | 551.60 | | XLogP3-AA | 6.6 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 9 | | Complexity | 874 | | Topological Polar Surface Area (A^2) | 155 | | Heavy Atom Count | 38 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 93 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 16451081 | | Protein-Protein Interaction Modulator SVM score | 1.1049252 | | Predicted Log 10(IC50) values | 4.8347938 | | 2D Structure |  |
Record No:638
|
| DB_ACCESS_NUMBER | PPIM1733 | | CID | 196978 | | CHEMBL_ID | CHEMBL372711 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 240.21 | | XLogP3-AA | 3.2 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 0 | | Complexity | 378 | | Topological Polar Surface Area (A^2) | 74.6 | | Heavy Atom Count | 18 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 21000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23167494 | | Protein-Protein Interaction Modulator SVM score | -0.99317889 | | Predicted Log 10(IC50) values | 5.3518872 | | 2D Structure |  |
Record No:639
|
| DB_ACCESS_NUMBER | PPIM1734 | | CID | 11498270 | | CHEMBL_ID | CHEMBL372834 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 634.72 | | XLogP3-AA | 6 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 11 | | Complexity | 1070 | | Topological Polar Surface Area (A^2) | 184 | | Heavy Atom Count | 44 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 16451081 | | Protein-Protein Interaction Modulator SVM score | 1.1112288 | | Predicted Log 10(IC50) values | 5.0527523 | | 2D Structure |  |
Record No:640
|
| DB_ACCESS_NUMBER | PPIM1735 | | CID | 16109080 | | CHEMBL_ID | CHEMBL373544 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 724.89 | | XLogP3-AA | 7.5 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 13 | | Complexity | 1320 | | Topological Polar Surface Area (A^2) | 185 | | Heavy Atom Count | 51 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 520 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.2160604 | | Predicted Log 10(IC50) values | 3.7340396 | | 2D Structure |  |
Record No:641
|
| DB_ACCESS_NUMBER | PPIM1736 | | CID | 16109137 | | CHEMBL_ID | CHEMBL373577 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 697.91 | | XLogP3-AA | 7.4 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 15 | | Complexity | 1110 | | Topological Polar Surface Area (A^2) | 171 | | Heavy Atom Count | 48 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 360 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.0556328 | | Predicted Log 10(IC50) values | 4.6147946 | | 2D Structure |  |
Record No:642
|
| DB_ACCESS_NUMBER | PPIM1737 | | CID | 10899142 | | CHEMBL_ID | CHEMBL373631 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 172.22 | | XLogP3-AA | 2.4 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 1 | | Rotatable Bond Count | 1 | | Complexity | 240 | | Topological Polar Surface Area (A^2) | 17.1 | | Heavy Atom Count | 13 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 750 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | -0.9764365 | | Predicted Log 10(IC50) values | 5.569754 | | 2D Structure |  |
Record No:643
|
| DB_ACCESS_NUMBER | PPIM1738 | | CID | 16109064 | | CHEMBL_ID | CHEMBL373712 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 731.92 | | XLogP3-AA | 7.7 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 15 | | Complexity | 1180 | | Topological Polar Surface Area (A^2) | 171 | | Heavy Atom Count | 51 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 150 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.165199 | | Predicted Log 10(IC50) values | 3.9897044 | | 2D Structure |  |
Record No:644
|
| DB_ACCESS_NUMBER | PPIM1739 | | CID | 16109084 | | CHEMBL_ID | CHEMBL373713 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 742.91 | | XLogP3-AA | 7.4 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 11 | | Rotatable Bond Count | 13 | | Complexity | 1310 | | Topological Polar Surface Area (A^2) | 183 | | Heavy Atom Count | 52 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.3010804 | | Predicted Log 10(IC50) values | 3.4480923 | | 2D Structure |  |
Record No:645
|
| DB_ACCESS_NUMBER | PPIM1740 | | CID | 16109093 | | CHEMBL_ID | CHEMBL374097 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 785.03 | | XLogP3-AA | 9.3 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 15 | | Complexity | 1280 | | Topological Polar Surface Area (A^2) | 165 | | Heavy Atom Count | 55 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 61 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.2344686 | | Predicted Log 10(IC50) values | 2.907622 | | 2D Structure |  |
Record No:646
|
| DB_ACCESS_NUMBER | PPIM1741 | | CID | 16109150 | | CHEMBL_ID | CHEMBL374214 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 734.32 | | XLogP3-AA | 8.4 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 13 | | Complexity | 1210 | | Topological Polar Surface Area (A^2) | 161 | | Heavy Atom Count | 50 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 510 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.2304491 | | Predicted Log 10(IC50) values | 3.9299459 | | 2D Structure |  |
Record No:647
|
| DB_ACCESS_NUMBER | PPIM1742 | | CID | 16109063 | | CHEMBL_ID | CHEMBL374270 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 711.93 | | XLogP3-AA | 8 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 17 | | Complexity | 1110 | | Topological Polar Surface Area (A^2) | 171 | | Heavy Atom Count | 49 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 312 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.0452627 | | Predicted Log 10(IC50) values | 4.4827103 | | 2D Structure |  |
Record No:648
|
| DB_ACCESS_NUMBER | PPIM1743 | | CID | 16109138 | | CHEMBL_ID | CHEMBL374271 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 737.97 | | XLogP3-AA | 8.8 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 15 | | Complexity | 1180 | | Topological Polar Surface Area (A^2) | 171 | | Heavy Atom Count | 51 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 300 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.185591 | | Predicted Log 10(IC50) values | 3.9088207 | | 2D Structure |  |
Record No:649
|
| DB_ACCESS_NUMBER | PPIM1744 | | CID | 16109077 | | CHEMBL_ID | CHEMBL374303 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 734.32 | | XLogP3-AA | 8.4 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 13 | | Complexity | 1220 | | Topological Polar Surface Area (A^2) | 161 | | Heavy Atom Count | 50 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 700 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.2196 | | Predicted Log 10(IC50) values | 3.9014508 | | 2D Structure |  |
Record No:650
|
| DB_ACCESS_NUMBER | PPIM1745 | | CID | 16109094 | | CHEMBL_ID | CHEMBL374309 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 778.98 | | XLogP3-AA | 8.4 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 15 | | Complexity | 1280 | | Topological Polar Surface Area (A^2) | 165 | | Heavy Atom Count | 55 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 60 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.2507742 | | Predicted Log 10(IC50) values | 3.0177853 | | 2D Structure |  |
Record No:651
|
| DB_ACCESS_NUMBER | PPIM1746 | | CID | 16109081 | | CHEMBL_ID | CHEMBL374941 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 700.87 | | XLogP3-AA | 6.7 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 13 | | Complexity | 1180 | | Topological Polar Surface Area (A^2) | 174 | | Heavy Atom Count | 49 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 2800 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.0388805 | | Predicted Log 10(IC50) values | 4.3391777 | | 2D Structure |  |
Record No:652
|
| DB_ACCESS_NUMBER | PPIM1747 | | CID | 16109158 | | CHEMBL_ID | CHEMBL375299 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 787.99 | | XLogP3-AA | 6.5 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 12 | | Rotatable Bond Count | 15 | | Complexity | 1290 | | Topological Polar Surface Area (A^2) | 177 | | Heavy Atom Count | 55 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 60 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.2325111 | | Predicted Log 10(IC50) values | 2.6996298 | | 2D Structure |  |
Record No:653
|
| DB_ACCESS_NUMBER | PPIM1748 | | CID | 16109065 | | CHEMBL_ID | CHEMBL375628 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 766.36 | | XLogP3-AA | 8.3 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 15 | | Complexity | 1230 | | Topological Polar Surface Area (A^2) | 171 | | Heavy Atom Count | 52 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 170 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.2051759 | | Predicted Log 10(IC50) values | 3.2782089 | | 2D Structure |  |
Record No:654
|
| DB_ACCESS_NUMBER | PPIM1749 | | CID | 16109141 | | CHEMBL_ID | CHEMBL375770 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 745.95 | | XLogP3-AA | 8 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 15 | | Complexity | 1220 | | Topological Polar Surface Area (A^2) | 171 | | Heavy Atom Count | 52 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 71 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.1992735 | | Predicted Log 10(IC50) values | 3.6370525 | | 2D Structure |  |
Record No:655
|
| DB_ACCESS_NUMBER | PPIM1750 | | CID | 16109140 | | CHEMBL_ID | CHEMBL375841 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 766.36 | | XLogP3-AA | 8.3 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 15 | | Complexity | 1220 | | Topological Polar Surface Area (A^2) | 171 | | Heavy Atom Count | 52 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 200 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.2020634 | | Predicted Log 10(IC50) values | 3.3155089 | | 2D Structure |  |
Record No:656
|
| DB_ACCESS_NUMBER | PPIM1751 | | CID | 16109066 | | CHEMBL_ID | CHEMBL375842 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 749.91 | | XLogP3-AA | 7.8 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 11 | | Rotatable Bond Count | 15 | | Complexity | 1230 | | Topological Polar Surface Area (A^2) | 171 | | Heavy Atom Count | 52 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 79 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.2077449 | | Predicted Log 10(IC50) values | 3.5448678 | | 2D Structure |  |
Record No:657
|
| DB_ACCESS_NUMBER | PPIM1752 | | CID | 11527635 | | CHEMBL_ID | CHEMBL376055 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 679.80 | | XLogP3-AA | 5.3 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 12 | | Complexity | 1230 | | Topological Polar Surface Area (A^2) | 181 | | Heavy Atom Count | 47 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 39 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17378545 | | Protein-Protein Interaction Modulator SVM score | 0.83648233 | | Predicted Log 10(IC50) values | 4.3531319 | | 2D Structure |  |
Record No:658
|
| DB_ACCESS_NUMBER | PPIM1753 | | CID | 16109078 | | CHEMBL_ID | CHEMBL376254 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 767.88 | | XLogP3-AA | 8.6 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 12 | | Rotatable Bond Count | 13 | | Complexity | 1320 | | Topological Polar Surface Area (A^2) | 161 | | Heavy Atom Count | 53 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 300 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.3844127 | | Predicted Log 10(IC50) values | 3.3061076 | | 2D Structure |  |
Record No:659
|
| DB_ACCESS_NUMBER | PPIM1754 | | CID | 11228183 | | CHEMBL_ID | CHEMBL376408 | | NSC_ID | | | PDB_CODE | 2YXJ | | Molecular Weight (g/mol) | 813.42 | | XLogP3-AA | 9 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 15 | | Complexity | 1320 | | Topological Polar Surface Area (A^2) | 165 | | Heavy Atom Count | 56 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 0.3 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18841882 | | Protein-Protein Interaction Modulator SVM score | 1.266648 | | Predicted Log 10(IC50) values | 2.3800652 | | 2D Structure | |
Record No:660
|
| DB_ACCESS_NUMBER | PPIM1755 | | CID | 16109162 | | CHEMBL_ID | CHEMBL376409 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 855.08 | | XLogP3-AA | 10 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 16 | | Complexity | 1440 | | Topological Polar Surface Area (A^2) | 165 | | Heavy Atom Count | 61 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 100 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.2012003 | | Predicted Log 10(IC50) values | 2.029745 | | 2D Structure |  |
Record No:661
|
| DB_ACCESS_NUMBER | PPIM1756 | | CID | 16109099 | | CHEMBL_ID | CHEMBL376410 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 846.98 | | XLogP3-AA | 9.3 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 13 | | Rotatable Bond Count | 15 | | Complexity | 1420 | | Topological Polar Surface Area (A^2) | 165 | | Heavy Atom Count | 59 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 60 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.2613722 | | Predicted Log 10(IC50) values | 2.0845781 | | 2D Structure |  |
Record No:662
|
| DB_ACCESS_NUMBER | PPIM1757 | | CID | 9651 | | CHEMBL_ID | CHEMBL376659 | | NSC_ID | NSC759861 | | PDB_CODE | | | Molecular Weight (g/mol) | 287.35 | | XLogP3-AA | 1.8 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 1 | | Complexity | 440 | | Topological Polar Surface Area (A^2) | 41.9 | | Heavy Atom Count | 21 | | Defined Atom Stereocenter Count | 3 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 760 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | FDA approved clinically passed drug | | Off Targets | CHRNB1, CHRNG, CHRNA5, CHRNA7, CYP3A4, CHRNA1 | | Protein-Protein Interaction Type | Orthosteric/allosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | -1.3397138 | | Predicted Log 10(IC50) values | 5.3942659 | | 2D Structure |  |
Record No:663
|
| DB_ACCESS_NUMBER | PPIM1758 | | CID | 16109115 | | CHEMBL_ID | CHEMBL376696 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 786.96 | | XLogP3-AA | 7 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 11 | | Rotatable Bond Count | 14 | | Complexity | 1380 | | Topological Polar Surface Area (A^2) | 191 | | Heavy Atom Count | 55 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.3674746 | | Predicted Log 10(IC50) values | 2.7052202 | | 2D Structure |  |
Record No:664
|
| DB_ACCESS_NUMBER | PPIM1759 | | CID | 16109089 | | CHEMBL_ID | CHEMBL376921 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 702.88 | | XLogP3-AA | 6.8 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 14 | | Complexity | 1120 | | Topological Polar Surface Area (A^2) | 165 | | Heavy Atom Count | 49 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 350 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.1249551 | | Predicted Log 10(IC50) values | 4.5666036 | | 2D Structure |  |
Record No:665
|
| DB_ACCESS_NUMBER | PPIM1760 | | CID | 44409350 | | CHEMBL_ID | CHEMBL378147 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 398.50 | | XLogP3-AA | 6 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 8 | | Complexity | 495 | | Topological Polar Surface Area (A^2) | 36.3 | | Heavy Atom Count | 30 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 13990 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 16427279 | | Protein-Protein Interaction Modulator SVM score | -0.24578373 | | Predicted Log 10(IC50) values | 4.9428732 | | 2D Structure |  |
Record No:666
|
| DB_ACCESS_NUMBER | PPIM1761 | | CID | 11512941 | | CHEMBL_ID | CHEMBL378808 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 634.76 | | XLogP3-AA | 6.8 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 13 | | Complexity | 1010 | | Topological Polar Surface Area (A^2) | 167 | | Heavy Atom Count | 44 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 16451081 | | Protein-Protein Interaction Modulator SVM score | 1.2451124 | | Predicted Log 10(IC50) values | 5.0131456 | | 2D Structure |  |
Record No:667
|
| DB_ACCESS_NUMBER | PPIM1762 | | CID | 11585607 | | CHEMBL_ID | CHEMBL378820 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 681.86 | | XLogP3-AA | 6.8 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 12 | | Complexity | 1100 | | Topological Polar Surface Area (A^2) | 171 | | Heavy Atom Count | 47 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 16451081 | | Protein-Protein Interaction Modulator SVM score | 1.0673256 | | Predicted Log 10(IC50) values | 4.7666786 | | 2D Structure |  |
Record No:668
|
| DB_ACCESS_NUMBER | PPIM1763 | | CID | 11585498 | | CHEMBL_ID | CHEMBL379013 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 653.81 | | XLogP3-AA | 6.2 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 11 | | Complexity | 1100 | | Topological Polar Surface Area (A^2) | 178 | | Heavy Atom Count | 45 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 16451081 | | Protein-Protein Interaction Modulator SVM score | 1.0483936 | | Predicted Log 10(IC50) values | 4.9274022 | | 2D Structure |  |
Record No:669
|
| DB_ACCESS_NUMBER | PPIM1764 | | CID | 11512578 | | CHEMBL_ID | CHEMBL379173 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 577.52 | | XLogP3-AA | 4.3 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 7 | | Complexity | 900 | | Topological Polar Surface Area (A^2) | 82.7 | | Heavy Atom Count | 39 | | Defined Atom Stereocenter Count | 4 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 9 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | Mdm2 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 16759082 | | Protein-Protein Interaction Modulator SVM score | 0.91781049 | | Predicted Log 10(IC50) values | 4.4246793 | | 2D Structure |  |
Record No:670
|
| DB_ACCESS_NUMBER | PPIM1765 | | CID | 11614353 | | CHEMBL_ID | CHEMBL379895 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 639.83 | | XLogP3-AA | 7.2 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 12 | | Complexity | 1020 | | Topological Polar Surface Area (A^2) | 161 | | Heavy Atom Count | 44 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 16451081 | | Protein-Protein Interaction Modulator SVM score | 1.2034577 | | Predicted Log 10(IC50) values | 5.0028146 | | 2D Structure |  |
Record No:671
|
| DB_ACCESS_NUMBER | PPIM1766 | | CID | 11707282 | | CHEMBL_ID | CHEMBL380433 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 648.79 | | XLogP3-AA | 7.2 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 14 | | Complexity | 1020 | | Topological Polar Surface Area (A^2) | 167 | | Heavy Atom Count | 45 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 16451081 | | Protein-Protein Interaction Modulator SVM score | 1.2009148 | | Predicted Log 10(IC50) values | 4.9720111 | | 2D Structure |  |
Record No:672
|
| DB_ACCESS_NUMBER | PPIM1767 | | CID | 11513027 | | CHEMBL_ID | CHEMBL380502 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 653.85 | | XLogP3-AA | 7.5 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 13 | | Complexity | 1040 | | Topological Polar Surface Area (A^2) | 161 | | Heavy Atom Count | 45 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 16451081 | | Protein-Protein Interaction Modulator SVM score | 1.1355885 | | Predicted Log 10(IC50) values | 4.972708 | | 2D Structure |  |
Record No:673
|
| DB_ACCESS_NUMBER | PPIM1768 | | CID | 11607405 | | CHEMBL_ID | CHEMBL380709 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 761.95 | | XLogP3-AA | 7 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 11 | | Rotatable Bond Count | 18 | | Complexity | 1200 | | Topological Polar Surface Area (A^2) | 203 | | Heavy Atom Count | 53 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 16451081 | | Protein-Protein Interaction Modulator SVM score | 0.88786225 | | Predicted Log 10(IC50) values | 3.1990703 | | 2D Structure |  |
Record No:674
|
| DB_ACCESS_NUMBER | PPIM1769 | | CID | 11679126 | | CHEMBL_ID | CHEMBL382018 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 662.77 | | XLogP3-AA | 6.2 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 13 | | Complexity | 1100 | | Topological Polar Surface Area (A^2) | 184 | | Heavy Atom Count | 46 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 16451081 | | Protein-Protein Interaction Modulator SVM score | 1.0065223 | | Predicted Log 10(IC50) values | 4.8636666 | | 2D Structure |  |
Record No:675
|
| DB_ACCESS_NUMBER | PPIM1770 | | CID | 11607072 | | CHEMBL_ID | CHEMBL382361 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 648.74 | | XLogP3-AA | 5.9 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 12 | | Complexity | 1080 | | Topological Polar Surface Area (A^2) | 184 | | Heavy Atom Count | 45 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 16451081 | | Protein-Protein Interaction Modulator SVM score | 1.078919 | | Predicted Log 10(IC50) values | 4.9789259 | | 2D Structure |  |
Record No:676
|
| DB_ACCESS_NUMBER | PPIM1771 | | CID | 11707606 | | CHEMBL_ID | CHEMBL382648 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 775.98 | | XLogP3-AA | 7.6 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 11 | | Rotatable Bond Count | 18 | | Complexity | 1230 | | Topological Polar Surface Area (A^2) | 180 | | Heavy Atom Count | 54 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 16451081 | | Protein-Protein Interaction Modulator SVM score | 1.1297068 | | Predicted Log 10(IC50) values | 3.0284757 | | 2D Structure |  |
Record No:677
|
| DB_ACCESS_NUMBER | PPIM1772 | | CID | 11657048 | | CHEMBL_ID | CHEMBL383229 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 568.70 | | XLogP3-AA | 6.7 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 9 | | Complexity | 911 | | Topological Polar Surface Area (A^2) | 158 | | Heavy Atom Count | 39 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 16451081 | | Protein-Protein Interaction Modulator SVM score | 1.0504133 | | Predicted Log 10(IC50) values | 4.8952576 | | 2D Structure |  |
Record No:678
|
| DB_ACCESS_NUMBER | PPIM1773 | | CID | 11650712 | | CHEMBL_ID | CHEMBL383399 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 775.93 | | XLogP3-AA | 6.3 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 11 | | Rotatable Bond Count | 16 | | Complexity | 1290 | | Topological Polar Surface Area (A^2) | 197 | | Heavy Atom Count | 54 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 16451081 | | Protein-Protein Interaction Modulator SVM score | 1.1953437 | | Predicted Log 10(IC50) values | 2.6863157 | | 2D Structure |  |
Record No:679
|
| DB_ACCESS_NUMBER | PPIM1774 | | CID | 16109160 | | CHEMBL_ID | CHEMBL384217 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 809.01 | | XLogP3-AA | 8.4 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 11 | | Rotatable Bond Count | 16 | | Complexity | 1340 | | Topological Polar Surface Area (A^2) | 174 | | Heavy Atom Count | 57 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 178 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.327704 | | Predicted Log 10(IC50) values | 2.3788547 | | 2D Structure |  |
Record No:680
|
| DB_ACCESS_NUMBER | PPIM1775 | | CID | 16109096 | | CHEMBL_ID | CHEMBL384218 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 809.01 | | XLogP3-AA | 8.4 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 11 | | Rotatable Bond Count | 16 | | Complexity | 1330 | | Topological Polar Surface Area (A^2) | 174 | | Heavy Atom Count | 57 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.2986762 | | Predicted Log 10(IC50) values | 2.3589666 | | 2D Structure |  |
Record No:681
|
| DB_ACCESS_NUMBER | PPIM1776 | | CID | 16098794 | | CHEMBL_ID | CHEMBL384519 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 358.39 | | XLogP3-AA | 3.1 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 8 | | Complexity | 621 | | Topological Polar Surface Area (A^2) | 112 | | Heavy Atom Count | 26 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17181155 | | Protein-Protein Interaction Modulator SVM score | 0.10235372 | | Predicted Log 10(IC50) values | 5.0114339 | | 2D Structure |  |
Record No:682
|
| DB_ACCESS_NUMBER | PPIM1777 | | CID | 16109076 | | CHEMBL_ID | CHEMBL385101 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 717.87 | | XLogP3-AA | 7.8 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 13 | | Complexity | 1210 | | Topological Polar Surface Area (A^2) | 161 | | Heavy Atom Count | 50 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 520 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.1795173 | | Predicted Log 10(IC50) values | 4.1495669 | | 2D Structure |  |
Record No:683
|
| DB_ACCESS_NUMBER | PPIM1778 | | CID | 16109116 | | CHEMBL_ID | CHEMBL385104 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 716.87 | | XLogP3-AA | 6.4 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 13 | | Complexity | 1200 | | Topological Polar Surface Area (A^2) | 182 | | Heavy Atom Count | 50 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.016035 | | Predicted Log 10(IC50) values | 4.0186959 | | 2D Structure |  |
Record No:684
|
| DB_ACCESS_NUMBER | PPIM1779 | | CID | 16109156 | | CHEMBL_ID | CHEMBL385119 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 732.91 | | XLogP3-AA | 6.8 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 11 | | Rotatable Bond Count | 15 | | Complexity | 1180 | | Topological Polar Surface Area (A^2) | 174 | | Heavy Atom Count | 51 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 80 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.135909 | | Predicted Log 10(IC50) values | 3.9549122 | | 2D Structure |  |
Record No:685
|
| DB_ACCESS_NUMBER | PPIM1780 | | CID | 16109154 | | CHEMBL_ID | CHEMBL386955 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 756.93 | | XLogP3-AA | 7.3 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 11 | | Rotatable Bond Count | 14 | | Complexity | 1330 | | Topological Polar Surface Area (A^2) | 183 | | Heavy Atom Count | 53 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.3623724 | | Predicted Log 10(IC50) values | 3.2349396 | | 2D Structure |  |
Record No:686
|
| DB_ACCESS_NUMBER | PPIM1781 | | CID | 15991562 | | CHEMBL_ID | CHEMBL387141 | | NSC_ID | | | PDB_CODE | 2O22 | | Molecular Weight (g/mol) | 596.76 | | XLogP3-AA | 7.3 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 9 | | Complexity | 985 | | Topological Polar Surface Area (A^2) | 158 | | Heavy Atom Count | 41 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 360 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.1668995 | | Predicted Log 10(IC50) values | 5.0385937 | | 2D Structure |  |
Record No:687
|
| DB_ACCESS_NUMBER | PPIM1782 | | CID | 16109090 | | CHEMBL_ID | CHEMBL387142 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 716.91 | | XLogP3-AA | 7.2 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 14 | | Complexity | 1160 | | Topological Polar Surface Area (A^2) | 165 | | Heavy Atom Count | 50 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 140 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.1885722 | | Predicted Log 10(IC50) values | 4.2934028 | | 2D Structure |  |
Record No:688
|
| DB_ACCESS_NUMBER | PPIM1783 | | CID | 12158631 | | CHEMBL_ID | CHEMBL389660 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 340.37 | | XLogP3-AA | 4.6 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 3 | | Complexity | 534 | | Topological Polar Surface Area (A^2) | 87 | | Heavy Atom Count | 25 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 5300 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17552510 | | Protein-Protein Interaction Modulator SVM score | 0.77894065 | | Predicted Log 10(IC50) values | 5.1187028 | | 2D Structure |  |
Record No:689
|
| DB_ACCESS_NUMBER | PPIM1784 | | CID | 26378673 | | CHEMBL_ID | CHEMBL390913 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 430.28 | | XLogP3-AA | 3.2 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 6 | | Complexity | 586 | | Topological Polar Surface Area (A^2) | 152 | | Heavy Atom Count | 24 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17227711 | | Protein-Protein Interaction Modulator SVM score | 1.106367 | | Predicted Log 10(IC50) values | 4.8857907 | | 2D Structure |  |
Record No:690
|
| DB_ACCESS_NUMBER | PPIM1785 | | CID | 1555114 | | CHEMBL_ID | CHEMBL394857 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 372.25 | | XLogP3-AA | 3.7 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 3 | | Complexity | 472 | | Topological Polar Surface Area (A^2) | 115 | | Heavy Atom Count | 20 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17227711 | | Protein-Protein Interaction Modulator SVM score | 0.089360724 | | Predicted Log 10(IC50) values | 4.7880007 | | 2D Structure |  |
Record No:691
|
| DB_ACCESS_NUMBER | PPIM1786 | | CID | 44429178 | | CHEMBL_ID | CHEMBL396499 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 412.31 | | XLogP3-AA | 4.6 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 6 | | Complexity | 541 | | Topological Polar Surface Area (A^2) | 104 | | Heavy Atom Count | 23 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17227711 | | Protein-Protein Interaction Modulator SVM score | 1.0900396 | | Predicted Log 10(IC50) values | 4.9054981 | | 2D Structure |  |
Record No:692
|
| DB_ACCESS_NUMBER | PPIM1787 | | CID | 44429181 | | CHEMBL_ID | CHEMBL396500 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 485.61 | | XLogP3-AA | 7.4 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 9 | | Complexity | 770 | | Topological Polar Surface Area (A^2) | 104 | | Heavy Atom Count | 34 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17227711 | | Protein-Protein Interaction Modulator SVM score | 0.86349683 | | Predicted Log 10(IC50) values | 4.6977146 | | 2D Structure |  |
Record No:693
|
| DB_ACCESS_NUMBER | PPIM1788 | | CID | 7655492 | | CHEMBL_ID | CHEMBL397906 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 414.33 | | XLogP3-AA | 5 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 5 | | Complexity | 527 | | Topological Polar Surface Area (A^2) | 115 | | Heavy Atom Count | 23 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17227711 | | Protein-Protein Interaction Modulator SVM score | 1.1243268 | | Predicted Log 10(IC50) values | 4.8489958 | | 2D Structure |  |
Record No:694
|
| DB_ACCESS_NUMBER | PPIM1789 | | CID | 44448277 | | CHEMBL_ID | CHEMBL402005 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 539.59 | | XLogP3-AA | 5 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 8 | | Complexity | 988 | | Topological Polar Surface Area (A^2) | 149 | | Heavy Atom Count | 37 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 36 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18075579 | | Protein-Protein Interaction Modulator SVM score | 0.99931399 | | Predicted Log 10(IC50) values | 5.0296931 | | 2D Structure |  |
Record No:695
|
| DB_ACCESS_NUMBER | PPIM1790 | | CID | 44456211 | | CHEMBL_ID | CHEMBL402066 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 966.78 | | XLogP3-AA | 10.8 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 11 | | Rotatable Bond Count | 18 | | Complexity | 1410 | | Topological Polar Surface Area (A^2) | 217 | | Heavy Atom Count | 57 | | Defined Atom Stereocenter Count | 2 | | Defined Bond Stereocenter Count | 2 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18023349 | | Protein-Protein Interaction Modulator SVM score | 0.99959356 | | Predicted Log 10(IC50) values | 0.11555857 | | 2D Structure |  |
Record No:696
|
| DB_ACCESS_NUMBER | PPIM1791 | | CID | 44456176 | | CHEMBL_ID | CHEMBL404644 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 839.02 | | XLogP3-AA | 10.3 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 12 | | Rotatable Bond Count | 18 | | Complexity | 1400 | | Topological Polar Surface Area (A^2) | 227 | | Heavy Atom Count | 57 | | Defined Atom Stereocenter Count | 2 | | Defined Bond Stereocenter Count | 2 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18023349 | | Protein-Protein Interaction Modulator SVM score | 1.2227614 | | Predicted Log 10(IC50) values | 1.3409994 | | 2D Structure |  |
Record No:697
|
| DB_ACCESS_NUMBER | PPIM1792 | | CID | 44456365 | | CHEMBL_ID | CHEMBL404899 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 796.94 | | XLogP3-AA | 8.8 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 12 | | Rotatable Bond Count | 15 | | Complexity | 1350 | | Topological Polar Surface Area (A^2) | 249 | | Heavy Atom Count | 54 | | Defined Atom Stereocenter Count | 2 | | Defined Bond Stereocenter Count | 2 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 6100 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18023349 | | Protein-Protein Interaction Modulator SVM score | 1.044918 | | Predicted Log 10(IC50) values | 1.7597897 | | 2D Structure |  |
Record No:698
|
| DB_ACCESS_NUMBER | PPIM1793 | | CID | 44456362 | | CHEMBL_ID | CHEMBL406312 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 782.91 | | XLogP3-AA | 8.9 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 12 | | Rotatable Bond Count | 14 | | Complexity | 1340 | | Topological Polar Surface Area (A^2) | 249 | | Heavy Atom Count | 53 | | Defined Atom Stereocenter Count | 2 | | Defined Bond Stereocenter Count | 2 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18023349 | | Protein-Protein Interaction Modulator SVM score | 0.99985409 | | Predicted Log 10(IC50) values | 2.0095511 | | 2D Structure |  |
Record No:699
|
| DB_ACCESS_NUMBER | PPIM1794 | | CID | 11404337 | | CHEMBL_ID | CHEMBL408194 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 317.39 | | XLogP3-AA | 3.3 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 2 | | Complexity | 777 | | Topological Polar Surface Area (A^2) | 49.4 | | Heavy Atom Count | 24 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 2 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 0.03172 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (FDA approved clinically passed drug) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23047228 | | Protein-Protein Interaction Modulator SVM score | 1.6166042 | | Predicted Log 10(IC50) values | 4.8446806 | | 2D Structure |  |
Record No:700
|
| DB_ACCESS_NUMBER | PPIM1795 | | CID | 91936581 | | CHEMBL_ID | CHEMBL409227 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 3001.3 | | XLogP3-AA | -10.8 | | Hydrogen Bond Donor Count | 48 | | Hydrogen Bond Acceptor Count | 46 | | Rotatable Bond Count | 108 | | Complexity | 6810 | | Topological Polar Surface Area (A^2) | 1360 | | Heavy Atom Count | 211 | | Defined Atom Stereocenter Count | 23 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 410 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 16137879 | | Protein-Protein Interaction Modulator SVM score | -0.15689947 | | Predicted Log 10(IC50) values | 3.6160749 | | 2D Structure |  |
Record No:701
|
| DB_ACCESS_NUMBER | PPIM1796 | | CID | 5154 | | CHEMBL_ID | CHEMBL417799 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 332.33 | | XLogP3-AA | 4.4 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 0 | | Complexity | 530 | | Topological Polar Surface Area (A^2) | 40.8 | | Heavy Atom Count | 25 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 2000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (FDA approved clinically passed drug) | | Off Targets | CYP1A2, VDR, USP2, USP1, UHRF1, UBE2N, Txnrd1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18925736 | | Protein-Protein Interaction Modulator SVM score | 0.027116029 | | Predicted Log 10(IC50) values | 5.3239954 | | 2D Structure |  |
Record No:702
|
| DB_ACCESS_NUMBER | PPIM1797 | | CID | 16098790 | | CHEMBL_ID | CHEMBL425792 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 372.42 | | XLogP3-AA | 3.7 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 9 | | Complexity | 636 | | Topological Polar Surface Area (A^2) | 112 | | Heavy Atom Count | 27 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17181155 | | Protein-Protein Interaction Modulator SVM score | 0.019436601 | | Predicted Log 10(IC50) values | 4.9878786 | | 2D Structure |  |
Record No:703
|
| DB_ACCESS_NUMBER | PPIM1798 | | CID | 16109139 | | CHEMBL_ID | CHEMBL426535 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 766.36 | | XLogP3-AA | 8.3 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 15 | | Complexity | 1230 | | Topological Polar Surface Area (A^2) | 171 | | Heavy Atom Count | 52 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 62 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.2051759 | | Predicted Log 10(IC50) values | 3.2782089 | | 2D Structure |  |
Record No:704
|
| DB_ACCESS_NUMBER | PPIM1799 | | CID | 16109142 | | CHEMBL_ID | CHEMBL426558 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 810.82 | | XLogP3-AA | 8.4 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 15 | | Complexity | 1230 | | Topological Polar Surface Area (A^2) | 171 | | Heavy Atom Count | 52 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 60 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.0005516 | | Predicted Log 10(IC50) values | 2.5272609 | | 2D Structure |  |
Record No:705
|
| DB_ACCESS_NUMBER | PPIM1800 | | CID | 44442993 | | CHEMBL_ID | CHEMBL429473 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 475.63 | | XLogP3-AA | 4.9 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 8 | | Complexity | 670 | | Topological Polar Surface Area (A^2) | 75.4 | | Heavy Atom Count | 35 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17555961 | | Protein-Protein Interaction Modulator SVM score | 1.2165149 | | Predicted Log 10(IC50) values | 4.8046279 | | 2D Structure |  |
Record No:706
|
| DB_ACCESS_NUMBER | PPIM1801 | | CID | 11339175 | | CHEMBL_ID | CHEMBL433422 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 420.55 | | XLogP3-AA | 4.3 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 10 | | Complexity | 580 | | Topological Polar Surface Area (A^2) | 84.9 | | Heavy Atom Count | 30 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 15006365 | | Protein-Protein Interaction Modulator SVM score | 0.12624333 | | Predicted Log 10(IC50) values | 4.9667398 | | 2D Structure |  |
Record No:707
|
| DB_ACCESS_NUMBER | PPIM1802 | | CID | 11527399 | | CHEMBL_ID | CHEMBL434952 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 621.72 | | XLogP3-AA | 6.4 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 13 | | Complexity | 975 | | Topological Polar Surface Area (A^2) | 184 | | Heavy Atom Count | 43 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 16451081 | | Protein-Protein Interaction Modulator SVM score | 1.2213579 | | Predicted Log 10(IC50) values | 5.0145865 | | 2D Structure |  |
Record No:708
|
| DB_ACCESS_NUMBER | PPIM1803 | | CID | 245869 | | CHEMBL_ID | CHEMBL436605 | | NSC_ID | NSC58239 | | PDB_CODE | | | Molecular Weight (g/mol) | 520.57 | | XLogP3-AA | 4.2 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 10 | | Complexity | 818 | | Topological Polar Surface Area (A^2) | 157 | | Heavy Atom Count | 37 | | Defined Atom Stereocenter Count | 5 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 2000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 11728179 | | Protein-Protein Interaction Modulator SVM score | 1.1524187 | | Predicted Log 10(IC50) values | 4.843384 | | 2D Structure | |
Record No:709
|
| DB_ACCESS_NUMBER | PPIM1804 | | CID | 16109117 | | CHEMBL_ID | CHEMBL437146 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 731.88 | | XLogP3-AA | 6.1 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 13 | | Complexity | 1220 | | Topological Polar Surface Area (A^2) | 194 | | Heavy Atom Count | 51 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 0.99954661 | | Predicted Log 10(IC50) values | 3.6333584 | | 2D Structure |  |
Record No:710
|
| DB_ACCESS_NUMBER | PPIM1805 | | CID | 16109157 | | CHEMBL_ID | CHEMBL437148 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 780.97 | | XLogP3-AA | 6 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 12 | | Rotatable Bond Count | 15 | | Complexity | 1380 | | Topological Polar Surface Area (A^2) | 207 | | Heavy Atom Count | 53 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 170 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.2893305 | | Predicted Log 10(IC50) values | 2.607672 | | 2D Structure |  |
Record No:711
|
| DB_ACCESS_NUMBER | PPIM1806 | | CID | 44429172 | | CHEMBL_ID | CHEMBL437577 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 411.53 | | XLogP3-AA | 6.2 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 7 | | Complexity | 634 | | Topological Polar Surface Area (A^2) | 115 | | Heavy Atom Count | 28 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17227711 | | Protein-Protein Interaction Modulator SVM score | 0.77356328 | | Predicted Log 10(IC50) values | 4.9541776 | | 2D Structure |  |
Record No:712
|
| DB_ACCESS_NUMBER | PPIM1807 | | CID | 44409349 | | CHEMBL_ID | CHEMBL438445 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 396.53 | | XLogP3-AA | 6.6 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 2 | | Rotatable Bond Count | 8 | | Complexity | 491 | | Topological Polar Surface Area (A^2) | 27 | | Heavy Atom Count | 30 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 26850 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 16427279 | | Protein-Protein Interaction Modulator SVM score | -0.50575507 | | Predicted Log 10(IC50) values | 4.9543128 | | 2D Structure |  |
Record No:713
|
| DB_ACCESS_NUMBER | PPIM1808 | | CID | 44429176 | | CHEMBL_ID | CHEMBL439400 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 411.53 | | XLogP3-AA | 6.2 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 6 | | Complexity | 626 | | Topological Polar Surface Area (A^2) | 115 | | Heavy Atom Count | 28 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17227711 | | Protein-Protein Interaction Modulator SVM score | 0.81797156 | | Predicted Log 10(IC50) values | 4.9557301 | | 2D Structure |  |
Record No:714
|
| DB_ACCESS_NUMBER | PPIM1809 | | CID | 16109088 | | CHEMBL_ID | CHEMBL439495 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 766.94 | | XLogP3-AA | 6.5 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 12 | | Rotatable Bond Count | 14 | | Complexity | 1360 | | Topological Polar Surface Area (A^2) | 207 | | Heavy Atom Count | 52 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 1.2712348 | | Predicted Log 10(IC50) values | 2.8137266 | | 2D Structure |  |
Record No:715
|
| DB_ACCESS_NUMBER | PPIM1810 | | CID | 318019 | | CHEMBL_ID | CHEMBL443221 | | NSC_ID | NSC252041 | | PDB_CODE | | | Molecular Weight (g/mol) | 305.29 | | XLogP3-AA | 0.8 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 1 | | Complexity | 618 | | Topological Polar Surface Area (A^2) | 101 | | Heavy Atom Count | 23 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1600 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 11728179 | | Protein-Protein Interaction Modulator SVM score | 0.55778437 | | Predicted Log 10(IC50) values | 5.1368836 | | 2D Structure |  |
Record No:716
|
| DB_ACCESS_NUMBER | PPIM1811 | | CID | 44578243 | | CHEMBL_ID | CHEMBL443599 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 650.8 | | XLogP3-AA | | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 15 | | Complexity | 980 | | Topological Polar Surface Area (A^2) | 144 | | Heavy Atom Count | 46 | | Defined Atom Stereocenter Count | 3 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18603434 | | Protein-Protein Interaction Modulator SVM score | 1.002387 | | Predicted Log 10(IC50) values | 4.8047363 | | 2D Structure |  |
Record No:717
|
| DB_ACCESS_NUMBER | PPIM1812 | | CID | 24978538 | | CHEMBL_ID | CHEMBL443684 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 974.61 | | XLogP3-AA | 9.6 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 14 | | Rotatable Bond Count | 16 | | Complexity | 1800 | | Topological Polar Surface Area (A^2) | 170 | | Heavy Atom Count | 65 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 3.3 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (FDA approved clinically passed drug) | | Off Targets | BAD | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18841882 | | Protein-Protein Interaction Modulator SVM score | 1.0059592 | | Predicted Log 10(IC50) values | 1.2658233 | | 2D Structure |  |
Record No:718
|
| DB_ACCESS_NUMBER | PPIM1813 | | CID | 521801 | | CHEMBL_ID | CHEMBL443832 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 226.27 | | XLogP3-AA | 4.5 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 2 | | Rotatable Bond Count | 3 | | Complexity | 246 | | Topological Polar Surface Area (A^2) | 37.3 | | Heavy Atom Count | 17 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20870405 | | Protein-Protein Interaction Modulator SVM score | -0.99921199 | | Predicted Log 10(IC50) values | 5.349272 | | 2D Structure |  |
Record No:719
|
| DB_ACCESS_NUMBER | PPIM1814 | | CID | 44570038 | | CHEMBL_ID | CHEMBL444140 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 542.63 | | XLogP3-AA | 5.6 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 6 | | Complexity | 869 | | Topological Polar Surface Area (A^2) | 78.7 | | Heavy Atom Count | 41 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 190 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19027294 | | Protein-Protein Interaction Modulator SVM score | 0.99438933 | | Predicted Log 10(IC50) values | 4.4082112 | | 2D Structure |  |
Record No:720
|
| DB_ACCESS_NUMBER | PPIM1815 | | CID | 25117878 | | CHEMBL_ID | CHEMBL444481 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 793.44 | | XLogP3-AA | 8.9 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 15 | | Complexity | 1330 | | Topological Polar Surface Area (A^2) | 143 | | Heavy Atom Count | 55 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18841882 | | Protein-Protein Interaction Modulator SVM score | 1.3430867 | | Predicted Log 10(IC50) values | 3.0927418 | | 2D Structure |  |
Record No:721
|
| DB_ACCESS_NUMBER | PPIM1816 | | CID | 44570043 | | CHEMBL_ID | CHEMBL446480 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 584.67 | | XLogP3-AA | 6.5 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 8 | | Complexity | 977 | | Topological Polar Surface Area (A^2) | 84.7 | | Heavy Atom Count | 44 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 5610 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19027294 | | Protein-Protein Interaction Modulator SVM score | 1.0248371 | | Predicted Log 10(IC50) values | 4.7115981 | | 2D Structure |  |
Record No:722
|
| DB_ACCESS_NUMBER | PPIM1817 | | CID | 44570042 | | CHEMBL_ID | CHEMBL446607 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 619.74 | | XLogP3-AA | 5.4 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 8 | | Complexity | 1100 | | Topological Polar Surface Area (A^2) | 113 | | Heavy Atom Count | 45 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1050 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19027294 | | Protein-Protein Interaction Modulator SVM score | 1.0018531 | | Predicted Log 10(IC50) values | 5.0843489 | | 2D Structure |  |
Record No:723
|
| DB_ACCESS_NUMBER | PPIM1818 | | CID | 44570089 | | CHEMBL_ID | CHEMBL446802 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 626.19 | | XLogP3-AA | 7 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 11 | | Complexity | 984 | | Topological Polar Surface Area (A^2) | 87.5 | | Heavy Atom Count | 45 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 810 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19027294 | | Protein-Protein Interaction Modulator SVM score | 1.0230576 | | Predicted Log 10(IC50) values | 4.7056439 | | 2D Structure |  |
Record No:724
|
| DB_ACCESS_NUMBER | PPIM1819 | | CID | 44578245 | | CHEMBL_ID | CHEMBL446860 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 634.68 | | XLogP3-AA | 4.7 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 11 | | Complexity | 1070 | | Topological Polar Surface Area (A^2) | 135 | | Heavy Atom Count | 47 | | Defined Atom Stereocenter Count | 3 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | BAD, MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18603434 | | Protein-Protein Interaction Modulator SVM score | 1.0003069 | | Predicted Log 10(IC50) values | 5.0596921 | | 2D Structure |  |
Record No:725
|
| DB_ACCESS_NUMBER | PPIM1820 | | CID | 44578242 | | CHEMBL_ID | CHEMBL446996 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 624.76 | | XLogP3-AA | | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 14 | | Complexity | 963 | | Topological Polar Surface Area (A^2) | 144 | | Heavy Atom Count | 44 | | Defined Atom Stereocenter Count | 3 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18603434 | | Protein-Protein Interaction Modulator SVM score | 1.1101476 | | Predicted Log 10(IC50) values | 4.8461919 | | 2D Structure |  |
Record No:726
|
| DB_ACCESS_NUMBER | PPIM1821 | | CID | 44574944 | | CHEMBL_ID | CHEMBL448237 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 590.13 | | XLogP3-AA | 3.9 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 8 | | Complexity | 1030 | | Topological Polar Surface Area (A^2) | 117 | | Heavy Atom Count | 41 | | Defined Atom Stereocenter Count | 4 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19329314 | | Protein-Protein Interaction Modulator SVM score | 1.0002956 | | Predicted Log 10(IC50) values | 5.0035857 | | 2D Structure |  |
Record No:727
|
| DB_ACCESS_NUMBER | PPIM1822 | | CID | 25139760 | | CHEMBL_ID | CHEMBL448740 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 845.51 | | XLogP3-AA | 9.3 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 15 | | Complexity | 1470 | | Topological Polar Surface Area (A^2) | 165 | | Heavy Atom Count | 58 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18841882 | | Protein-Protein Interaction Modulator SVM score | 1.180155 | | Predicted Log 10(IC50) values | 2.3330373 | | 2D Structure |  |
Record No:728
|
| DB_ACCESS_NUMBER | PPIM1823 | | CID | 68258 | | CHEMBL_ID | CHEMBL449132 | | NSC_ID | NSC28822 | | PDB_CODE | 1YSG | | Molecular Weight (g/mol) | 148.20 | | XLogP3-AA | 2.9 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 1 | | Rotatable Bond Count | 0 | | Complexity | 133 | | Topological Polar Surface Area (A^2) | 20.2 | | Heavy Atom Count | 11 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 4300000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | UGT1A9, UGT1A6 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21797225 | | Protein-Protein Interaction Modulator SVM score | -1.0822741 | | Predicted Log 10(IC50) values | 5.3159996 | | 2D Structure |  |
Record No:729
|
| DB_ACCESS_NUMBER | PPIM1824 | | CID | 44570090 | | CHEMBL_ID | CHEMBL449546 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 640.22 | | XLogP3-AA | 7 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 12 | | Complexity | 1000 | | Topological Polar Surface Area (A^2) | 87.5 | | Heavy Atom Count | 46 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 40 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19027294 | | Protein-Protein Interaction Modulator SVM score | 1.0217734 | | Predicted Log 10(IC50) values | 4.7535264 | | 2D Structure |  |
Record No:730
|
| DB_ACCESS_NUMBER | PPIM1825 | | CID | 25139495 | | CHEMBL_ID | CHEMBL449676 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 852.42 | | XLogP3-AA | 9.8 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 12 | | Rotatable Bond Count | 16 | | Complexity | 1350 | | Topological Polar Surface Area (A^2) | 128 | | Heavy Atom Count | 58 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18841882 | | Protein-Protein Interaction Modulator SVM score | 1.1703939 | | Predicted Log 10(IC50) values | 2.24839 | | 2D Structure |  |
Record No:731
|
| DB_ACCESS_NUMBER | PPIM1826 | | CID | 44574948 | | CHEMBL_ID | CHEMBL449695 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 630.20 | | XLogP3-AA | 4.7 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 9 | | Complexity | 1100 | | Topological Polar Surface Area (A^2) | 117 | | Heavy Atom Count | 44 | | Defined Atom Stereocenter Count | 4 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19329314 | | Protein-Protein Interaction Modulator SVM score | 0.99947783 | | Predicted Log 10(IC50) values | 5.0790965 | | 2D Structure |  |
Record No:732
|
| DB_ACCESS_NUMBER | PPIM1827 | | CID | 25093270 | | CHEMBL_ID | CHEMBL450473 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 365.17 | | XLogP3-AA | | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 0 | | Complexity | 322 | | Topological Polar Surface Area (A^2) | 22.3 | | Heavy Atom Count | 19 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 2 | | Experimentally verified IC50 values (nM) | 12000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18925736 | | Protein-Protein Interaction Modulator SVM score | -0.89650548 | | Predicted Log 10(IC50) values | 4.658101 | | 2D Structure |  |
Record No:733
|
| DB_ACCESS_NUMBER | PPIM1828 | | CID | 44570092 | | CHEMBL_ID | CHEMBL450954 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 676.27 | | XLogP3-AA | 6.7 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 13 | | Complexity | 1120 | | Topological Polar Surface Area (A^2) | 113 | | Heavy Atom Count | 47 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 250 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19027294 | | Protein-Protein Interaction Modulator SVM score | 1.1627939 | | Predicted Log 10(IC50) values | 4.9515638 | | 2D Structure |  |
Record No:734
|
| DB_ACCESS_NUMBER | PPIM1829 | | CID | 44574943 | | CHEMBL_ID | CHEMBL451196 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 590.13 | | XLogP3-AA | 3.9 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 8 | | Complexity | 1030 | | Topological Polar Surface Area (A^2) | 117 | | Heavy Atom Count | 41 | | Defined Atom Stereocenter Count | 4 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19329314 | | Protein-Protein Interaction Modulator SVM score | 1.0002956 | | Predicted Log 10(IC50) values | 5.0035857 | | 2D Structure |  |
Record No:735
|
| DB_ACCESS_NUMBER | PPIM1830 | | CID | 25138716 | | CHEMBL_ID | CHEMBL451683 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 831.48 | | XLogP3-AA | 9.2 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 15 | | Complexity | 1410 | | Topological Polar Surface Area (A^2) | 165 | | Heavy Atom Count | 57 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18841882 | | Protein-Protein Interaction Modulator SVM score | 1.3109308 | | Predicted Log 10(IC50) values | 2.3297488 | | 2D Structure |  |
Record No:736
|
| DB_ACCESS_NUMBER | PPIM1831 | | CID | 44570096 | | CHEMBL_ID | CHEMBL451856 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 621.78 | | XLogP3-AA | 6.4 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 13 | | Complexity | 981 | | Topological Polar Surface Area (A^2) | 96.8 | | Heavy Atom Count | 46 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 510 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19027294 | | Protein-Protein Interaction Modulator SVM score | 1.05552 | | Predicted Log 10(IC50) values | 4.7423126 | | 2D Structure |  |
Record No:737
|
| DB_ACCESS_NUMBER | PPIM1832 | | CID | 44564627 | | CHEMBL_ID | CHEMBL452586 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 536.11 | | XLogP3-AA | 5.3 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 10 | | Complexity | 776 | | Topological Polar Surface Area (A^2) | 84.5 | | Heavy Atom Count | 38 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1070 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19217289 | | Protein-Protein Interaction Modulator SVM score | 0.92845049 | | Predicted Log 10(IC50) values | 4.455337 | | 2D Structure |  |
Record No:738
|
| DB_ACCESS_NUMBER | PPIM1833 | | CID | 25138718 | | CHEMBL_ID | CHEMBL452892 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 819.43 | | XLogP3-AA | 7 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 11 | | Rotatable Bond Count | 15 | | Complexity | 1400 | | Topological Polar Surface Area (A^2) | 174 | | Heavy Atom Count | 56 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18841882 | | Protein-Protein Interaction Modulator SVM score | 1.3479575 | | Predicted Log 10(IC50) values | 2.3873645 | | 2D Structure |  |
Record No:739
|
| DB_ACCESS_NUMBER | PPIM1834 | | CID | 25093272 | | CHEMBL_ID | CHEMBL452933 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 393.22 | | XLogP3-AA | | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 0 | | Complexity | 383 | | Topological Polar Surface Area (A^2) | 22.3 | | Heavy Atom Count | 21 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 2 | | Experimentally verified IC50 values (nM) | 100000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18925736 | | Protein-Protein Interaction Modulator SVM score | -0.98519106 | | Predicted Log 10(IC50) values | 4.6370658 | | 2D Structure |  |
Record No:740
|
| DB_ACCESS_NUMBER | PPIM1835 | | CID | 44570039 | | CHEMBL_ID | CHEMBL453380 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 541.65 | | XLogP3-AA | 5.3 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 6 | | Complexity | 868 | | Topological Polar Surface Area (A^2) | 84.5 | | Heavy Atom Count | 41 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 110 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19027294 | | Protein-Protein Interaction Modulator SVM score | 0.99161959 | | Predicted Log 10(IC50) values | 4.4445286 | | 2D Structure |  |
Record No:741
|
| DB_ACCESS_NUMBER | PPIM1836 | | CID | 44578246 | | CHEMBL_ID | CHEMBL453437 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 686.76 | | XLogP3-AA | 5.5 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 13 | | Complexity | 1110 | | Topological Polar Surface Area (A^2) | 135 | | Heavy Atom Count | 51 | | Defined Atom Stereocenter Count | 3 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18603434 | | Protein-Protein Interaction Modulator SVM score | 1.1655893 | | Predicted Log 10(IC50) values | 4.8242626 | | 2D Structure |  |
Record No:742
|
| DB_ACCESS_NUMBER | PPIM1837 | | CID | 44570044 | | CHEMBL_ID | CHEMBL453466 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 584.67 | | XLogP3-AA | 6.1 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 8 | | Complexity | 977 | | Topological Polar Surface Area (A^2) | 84.7 | | Heavy Atom Count | 44 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 280 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19027294 | | Protein-Protein Interaction Modulator SVM score | 1.023791 | | Predicted Log 10(IC50) values | 4.711637 | | 2D Structure |  |
Record No:743
|
| DB_ACCESS_NUMBER | PPIM1838 | | CID | 44564608 | | CHEMBL_ID | CHEMBL454406 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 515.70 | | XLogP3-AA | 5.1 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 10 | | Complexity | 769 | | Topological Polar Surface Area (A^2) | 84.5 | | Heavy Atom Count | 38 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 175 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19217289 | | Protein-Protein Interaction Modulator SVM score | 1.1147537 | | Predicted Log 10(IC50) values | 4.5304011 | | 2D Structure |  |
Record No:744
|
| DB_ACCESS_NUMBER | PPIM1839 | | CID | 44224145 | | CHEMBL_ID | CHEMBL454411 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 550.14 | | XLogP3-AA | 5.7 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 10 | | Complexity | 806 | | Topological Polar Surface Area (A^2) | 84.5 | | Heavy Atom Count | 39 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 42 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19217289 | | Protein-Protein Interaction Modulator SVM score | 0.9199378 | | Predicted Log 10(IC50) values | 4.379643 | | 2D Structure |  |
Record No:745
|
| DB_ACCESS_NUMBER | PPIM1840 | | CID | 25093267 | | CHEMBL_ID | CHEMBL455246 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 251.28 | | XLogP3-AA | 3.9 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 0 | | Complexity | 357 | | Topological Polar Surface Area (A^2) | 31.4 | | Heavy Atom Count | 19 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 100000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18925736 | | Protein-Protein Interaction Modulator SVM score | -0.97986814 | | Predicted Log 10(IC50) values | 5.447362 | | 2D Structure |  |
Record No:746
|
| DB_ACCESS_NUMBER | PPIM1841 | | CID | 44578240 | | CHEMBL_ID | CHEMBL459561 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 590.62 | | XLogP3-AA | 3.3 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 14 | | Complexity | 919 | | Topological Polar Surface Area (A^2) | 144 | | Heavy Atom Count | 43 | | Defined Atom Stereocenter Count | 3 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18603434 | | Protein-Protein Interaction Modulator SVM score | 1.0714552 | | Predicted Log 10(IC50) values | 4.7983273 | | 2D Structure |  |
Record No:747
|
| DB_ACCESS_NUMBER | PPIM1842 | | CID | 25093287 | | CHEMBL_ID | CHEMBL459627 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 261.70 | | XLogP3-AA | | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 0 | | Complexity | 283 | | Topological Polar Surface Area (A^2) | 44.3 | | Heavy Atom Count | 18 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 2 | | Experimentally verified IC50 values (nM) | 18000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18925736 | | Protein-Protein Interaction Modulator SVM score | -0.97256223 | | Predicted Log 10(IC50) values | 5.2040998 | | 2D Structure |  |
Record No:748
|
| DB_ACCESS_NUMBER | PPIM1843 | | CID | 25093276 | | CHEMBL_ID | CHEMBL459760 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 267.28 | | XLogP3-AA | 2.9 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 0 | | Complexity | 386 | | Topological Polar Surface Area (A^2) | 43.9 | | Heavy Atom Count | 20 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 100000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18925736 | | Protein-Protein Interaction Modulator SVM score | -1.0004309 | | Predicted Log 10(IC50) values | 5.3721149 | | 2D Structure |  |
Record No:749
|
| DB_ACCESS_NUMBER | PPIM1844 | | CID | 25093279 | | CHEMBL_ID | CHEMBL459761 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 303.74 | | XLogP3-AA | | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 1 | | Complexity | 364 | | Topological Polar Surface Area (A^2) | 42.6 | | Heavy Atom Count | 21 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 2 | | Experimentally verified IC50 values (nM) | 11000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18925736 | | Protein-Protein Interaction Modulator SVM score | -0.930774 | | Predicted Log 10(IC50) values | 5.1045745 | | 2D Structure |  |
Record No:750
|
| DB_ACCESS_NUMBER | PPIM1845 | | CID | 25093281 | | CHEMBL_ID | CHEMBL459762 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 317.76 | | XLogP3-AA | | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 2 | | Complexity | 377 | | Topological Polar Surface Area (A^2) | 42.6 | | Heavy Atom Count | 22 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 2 | | Experimentally verified IC50 values (nM) | 3000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18925736 | | Protein-Protein Interaction Modulator SVM score | -0.95163945 | | Predicted Log 10(IC50) values | 5.0452252 | | 2D Structure |  |
Record No:751
|
| DB_ACCESS_NUMBER | PPIM1846 | | CID | 44570085 | | CHEMBL_ID | CHEMBL460173 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 577.08 | | XLogP3-AA | 6.2 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 6 | | Complexity | 907 | | Topological Polar Surface Area (A^2) | 78.7 | | Heavy Atom Count | 42 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 50 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19027294 | | Protein-Protein Interaction Modulator SVM score | 0.99956287 | | Predicted Log 10(IC50) values | 4.4183227 | | 2D Structure |  |
Record No:752
|
| DB_ACCESS_NUMBER | PPIM1847 | | CID | 25093285 | | CHEMBL_ID | CHEMBL460183 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 331.79 | | XLogP3-AA | | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 3 | | Complexity | 391 | | Topological Polar Surface Area (A^2) | 31.6 | | Heavy Atom Count | 23 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 2 | | Experimentally verified IC50 values (nM) | 6000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18925736 | | Protein-Protein Interaction Modulator SVM score | -1.0089333 | | Predicted Log 10(IC50) values | 5.0266644 | | 2D Structure |  |
Record No:753
|
| DB_ACCESS_NUMBER | PPIM1848 | | CID | 25093274 | | CHEMBL_ID | CHEMBL461025 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 255.27 | | XLogP3-AA | 2.4 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 2 | | Complexity | 312 | | Topological Polar Surface Area (A^2) | 43.9 | | Heavy Atom Count | 19 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 100000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18925736 | | Protein-Protein Interaction Modulator SVM score | -0.99006415 | | Predicted Log 10(IC50) values | 5.2894361 | | 2D Structure |  |
Record No:754
|
| DB_ACCESS_NUMBER | PPIM1849 | | CID | 44570048 | | CHEMBL_ID | CHEMBL461231 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 588.93 | | XLogP3-AA | 5.3 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 6 | | Complexity | 893 | | Topological Polar Surface Area (A^2) | 78.7 | | Heavy Atom Count | 40 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19027294 | | Protein-Protein Interaction Modulator SVM score | 0.95031312 | | Predicted Log 10(IC50) values | 4.3550986 | | 2D Structure |  |
Record No:755
|
| DB_ACCESS_NUMBER | PPIM1850 | | CID | 25093275 | | CHEMBL_ID | CHEMBL461240 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 239.23 | | XLogP3-AA | 2.3 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 0 | | Complexity | 324 | | Topological Polar Surface Area (A^2) | 43.9 | | Heavy Atom Count | 18 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 100000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18925736 | | Protein-Protein Interaction Modulator SVM score | -0.99212007 | | Predicted Log 10(IC50) values | 5.3963389 | | 2D Structure |  |
Record No:756
|
| DB_ACCESS_NUMBER | PPIM1851 | | CID | 25093291 | | CHEMBL_ID | CHEMBL462308 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 305.75 | | XLogP3-AA | | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 2 | | Complexity | 338 | | Topological Polar Surface Area (A^2) | 64.6 | | Heavy Atom Count | 21 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 2 | | Experimentally verified IC50 values (nM) | 22000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18925736 | | Protein-Protein Interaction Modulator SVM score | -0.95372952 | | Predicted Log 10(IC50) values | 4.9518914 | | 2D Structure |  |
Record No:757
|
| DB_ACCESS_NUMBER | PPIM1852 | | CID | 25093268 | | CHEMBL_ID | CHEMBL462512 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 381.21 | | XLogP3-AA | | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 2 | | Complexity | 309 | | Topological Polar Surface Area (A^2) | 22.3 | | Heavy Atom Count | 20 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 2 | | Experimentally verified IC50 values (nM) | 100000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18925736 | | Protein-Protein Interaction Modulator SVM score | -0.93532265 | | Predicted Log 10(IC50) values | 4.5262482 | | 2D Structure |  |
Record No:758
|
| DB_ACCESS_NUMBER | PPIM1853 | | CID | 25093289 | | CHEMBL_ID | CHEMBL462521 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 291.73 | | XLogP3-AA | | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 1 | | Complexity | 325 | | Topological Polar Surface Area (A^2) | 64.6 | | Heavy Atom Count | 20 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 2 | | Experimentally verified IC50 values (nM) | 20000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18925736 | | Protein-Protein Interaction Modulator SVM score | -0.95714258 | | Predicted Log 10(IC50) values | 5.0148423 | | 2D Structure |  |
Record No:759
|
| DB_ACCESS_NUMBER | PPIM1854 | | CID | 44570076 | | CHEMBL_ID | CHEMBL464268 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 476.58 | | XLogP3-AA | 4.6 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 3 | | Complexity | 804 | | Topological Polar Surface Area (A^2) | 58.4 | | Heavy Atom Count | 36 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1500 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19027294 | | Protein-Protein Interaction Modulator SVM score | 0.99924524 | | Predicted Log 10(IC50) values | 4.4662927 | | 2D Structure |  |
Record No:760
|
| DB_ACCESS_NUMBER | PPIM1855 | | CID | 44570077 | | CHEMBL_ID | CHEMBL464440 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 436.51 | | XLogP3-AA | 4.4 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 4 | | Complexity | 694 | | Topological Polar Surface Area (A^2) | 67.2 | | Heavy Atom Count | 33 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 50000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19027294 | | Protein-Protein Interaction Modulator SVM score | 0.51355777 | | Predicted Log 10(IC50) values | 4.8246075 | | 2D Structure |  |
Record No:761
|
| DB_ACCESS_NUMBER | PPIM1856 | | CID | 25118948 | | CHEMBL_ID | CHEMBL466090 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 817.46 | | XLogP3-AA | 8.7 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 15 | | Complexity | 1390 | | Topological Polar Surface Area (A^2) | 165 | | Heavy Atom Count | 56 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18841882 | | Protein-Protein Interaction Modulator SVM score | 1.3610058 | | Predicted Log 10(IC50) values | 2.5144069 | | 2D Structure |  |
Record No:762
|
| DB_ACCESS_NUMBER | PPIM1857 | | CID | 44570033 | | CHEMBL_ID | CHEMBL466801 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 450.54 | | XLogP3-AA | 4.6 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 4 | | Complexity | 723 | | Topological Polar Surface Area (A^2) | 58.4 | | Heavy Atom Count | 34 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 2500 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19027294 | | Protein-Protein Interaction Modulator SVM score | 0.81423469 | | Predicted Log 10(IC50) values | 4.7046064 | | 2D Structure |  |
Record No:763
|
| DB_ACCESS_NUMBER | PPIM1858 | | CID | 44570034 | | CHEMBL_ID | CHEMBL466802 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 464.56 | | XLogP3-AA | 4.6 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 5 | | Complexity | 738 | | Topological Polar Surface Area (A^2) | 58.4 | | Heavy Atom Count | 35 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19027294 | | Protein-Protein Interaction Modulator SVM score | 0.99503195 | | Predicted Log 10(IC50) values | 4.6283887 | | 2D Structure |  |
Record No:764
|
| DB_ACCESS_NUMBER | PPIM1859 | | CID | 44570050 | | CHEMBL_ID | CHEMBL467229 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 537.10 | | XLogP3-AA | 5.6 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 10 | | Complexity | 777 | | Topological Polar Surface Area (A^2) | 78.7 | | Heavy Atom Count | 38 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 100 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19027294 | | Protein-Protein Interaction Modulator SVM score | 0.87167712 | | Predicted Log 10(IC50) values | 4.4194685 | | 2D Structure |  |
Record No:765
|
| DB_ACCESS_NUMBER | PPIM1860 | | CID | 44574953 | | CHEMBL_ID | CHEMBL467309 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 504.67 | | XLogP3-AA | 3.1 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 7 | | Complexity | 907 | | Topological Polar Surface Area (A^2) | 76.1 | | Heavy Atom Count | 37 | | Defined Atom Stereocenter Count | 5 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19329314 | | Protein-Protein Interaction Modulator SVM score | 0.99746148 | | Predicted Log 10(IC50) values | 4.5175118 | | 2D Structure |  |
Record No:766
|
| DB_ACCESS_NUMBER | PPIM1861 | | CID | 44574951 | | CHEMBL_ID | CHEMBL467508 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 504.67 | | XLogP3-AA | 3.1 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 7 | | Complexity | 907 | | Topological Polar Surface Area (A^2) | 76.1 | | Heavy Atom Count | 37 | | Defined Atom Stereocenter Count | 5 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19329314 | | Protein-Protein Interaction Modulator SVM score | 0.99746148 | | Predicted Log 10(IC50) values | 4.5175118 | | 2D Structure |  |
Record No:767
|
| DB_ACCESS_NUMBER | PPIM1862 | | CID | 44574952 | | CHEMBL_ID | CHEMBL467709 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 461.60 | | XLogP3-AA | 3.5 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 5 | | Complexity | 849 | | Topological Polar Surface Area (A^2) | 72.9 | | Heavy Atom Count | 34 | | Defined Atom Stereocenter Count | 4 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19329314 | | Protein-Protein Interaction Modulator SVM score | 0.88158368 | | Predicted Log 10(IC50) values | 4.5344368 | | 2D Structure |  |
Record No:768
|
| DB_ACCESS_NUMBER | PPIM1863 | | CID | 44570035 | | CHEMBL_ID | CHEMBL469305 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 468.53 | | XLogP3-AA | 4.7 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 4 | | Complexity | 757 | | Topological Polar Surface Area (A^2) | 58.4 | | Heavy Atom Count | 35 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 10700 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19027294 | | Protein-Protein Interaction Modulator SVM score | 0.99259587 | | Predicted Log 10(IC50) values | 4.5761621 | | 2D Structure |  |
Record No:769
|
| DB_ACCESS_NUMBER | PPIM1864 | | CID | 25139493 | | CHEMBL_ID | CHEMBL469778 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 803.43 | | XLogP3-AA | 8.1 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 15 | | Complexity | 1380 | | Topological Polar Surface Area (A^2) | 165 | | Heavy Atom Count | 55 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18841882 | | Protein-Protein Interaction Modulator SVM score | 1.3937665 | | Predicted Log 10(IC50) values | 2.7509745 | | 2D Structure |  |
Record No:770
|
| DB_ACCESS_NUMBER | PPIM1865 | | CID | 44574954 | | CHEMBL_ID | CHEMBL470541 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 527.66 | | XLogP3-AA | 4.4 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 8 | | Complexity | 930 | | Topological Polar Surface Area (A^2) | 82.1 | | Heavy Atom Count | 39 | | Defined Atom Stereocenter Count | 4 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19329314 | | Protein-Protein Interaction Modulator SVM score | 0.99996405 | | Predicted Log 10(IC50) values | 4.5763013 | | 2D Structure |  |
Record No:771
|
| DB_ACCESS_NUMBER | PPIM1866 | | CID | 44570083 | | CHEMBL_ID | CHEMBL473239 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 526.64 | | XLogP3-AA | 6.6 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 5 | | Complexity | 850 | | Topological Polar Surface Area (A^2) | 58.4 | | Heavy Atom Count | 40 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19027294 | | Protein-Protein Interaction Modulator SVM score | 0.99907867 | | Predicted Log 10(IC50) values | 4.3038647 | | 2D Structure |  |
Record No:772
|
| DB_ACCESS_NUMBER | PPIM1867 | | CID | 44570094 | | CHEMBL_ID | CHEMBL473446 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 546.66 | | XLogP3-AA | 5.1 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 12 | | Complexity | 848 | | Topological Polar Surface Area (A^2) | 105 | | Heavy Atom Count | 40 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19027294 | | Protein-Protein Interaction Modulator SVM score | 1.1064157 | | Predicted Log 10(IC50) values | 4.5349451 | | 2D Structure |  |
Record No:773
|
| DB_ACCESS_NUMBER | PPIM1868 | | CID | 25139347 | | CHEMBL_ID | CHEMBL473870 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 845.51 | | XLogP3-AA | 9.8 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 15 | | Complexity | 1430 | | Topological Polar Surface Area (A^2) | 165 | | Heavy Atom Count | 58 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18841882 | | Protein-Protein Interaction Modulator SVM score | 1.2464984 | | Predicted Log 10(IC50) values | 2.1579273 | | 2D Structure |  |
Record No:774
|
| DB_ACCESS_NUMBER | PPIM1869 | | CID | 44578244 | | CHEMBL_ID | CHEMBL477788 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 534.56 | | XLogP3-AA | 2.2 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 11 | | Complexity | 813 | | Topological Polar Surface Area (A^2) | 135 | | Heavy Atom Count | 39 | | Defined Atom Stereocenter Count | 3 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | BAD, MCL1 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18603434 | | Protein-Protein Interaction Modulator SVM score | 1.196672 | | Predicted Log 10(IC50) values | 4.7088264 | | 2D Structure |  |
Record No:775
|
| DB_ACCESS_NUMBER | PPIM1870 | | CID | 44578239 | | CHEMBL_ID | CHEMBL478418 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 564.59 | | XLogP3-AA | 2.9 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 13 | | Complexity | 901 | | Topological Polar Surface Area (A^2) | 144 | | Heavy Atom Count | 41 | | Defined Atom Stereocenter Count | 3 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18603434 | | Protein-Protein Interaction Modulator SVM score | 1.0378832 | | Predicted Log 10(IC50) values | 4.8163159 | | 2D Structure |  |
Record No:776
|
| DB_ACCESS_NUMBER | PPIM1871 | | CID | 44578241 | | CHEMBL_ID | CHEMBL478419 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 574.70 | | XLogP3-AA | | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 14 | | Complexity | 833 | | Topological Polar Surface Area (A^2) | 144 | | Heavy Atom Count | 40 | | Defined Atom Stereocenter Count | 3 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18603434 | | Protein-Protein Interaction Modulator SVM score | 1.0255766 | | Predicted Log 10(IC50) values | 4.6451563 | | 2D Structure |  |
Record No:777
|
| DB_ACCESS_NUMBER | PPIM1872 | | CID | 44578838 | | CHEMBL_ID | CHEMBL478433 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 514.53 | | XLogP3-AA | 1.6 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 13 | | Complexity | 773 | | Topological Polar Surface Area (A^2) | 144 | | Heavy Atom Count | 37 | | Defined Atom Stereocenter Count | 3 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18603434 | | Protein-Protein Interaction Modulator SVM score | 1.0542533 | | Predicted Log 10(IC50) values | 4.8033849 | | 2D Structure |  |
Record No:778
|
| DB_ACCESS_NUMBER | PPIM1873 | | CID | 44570079 | | CHEMBL_ID | CHEMBL480008 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 468.53 | | XLogP3-AA | 4.7 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 4 | | Complexity | 765 | | Topological Polar Surface Area (A^2) | 58.4 | | Heavy Atom Count | 35 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 3000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19027294 | | Protein-Protein Interaction Modulator SVM score | 0.98583119 | | Predicted Log 10(IC50) values | 4.5595153 | | 2D Structure |  |
Record No:779
|
| DB_ACCESS_NUMBER | PPIM1874 | | CID | 44570080 | | CHEMBL_ID | CHEMBL480009 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 464.56 | | XLogP3-AA | 5 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 5 | | Complexity | 738 | | Topological Polar Surface Area (A^2) | 58.4 | | Heavy Atom Count | 35 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1900 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19027294 | | Protein-Protein Interaction Modulator SVM score | 1.0002232 | | Predicted Log 10(IC50) values | 4.628442 | | 2D Structure |  |
Record No:780
|
| DB_ACCESS_NUMBER | PPIM1875 | | CID | 44570081 | | CHEMBL_ID | CHEMBL480010 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 478.59 | | XLogP3-AA | 5.4 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 5 | | Complexity | 766 | | Topological Polar Surface Area (A^2) | 58.4 | | Heavy Atom Count | 36 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 7700 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19027294 | | Protein-Protein Interaction Modulator SVM score | 1.0480946 | | Predicted Log 10(IC50) values | 4.52431 | | 2D Structure |  |
Record No:781
|
| DB_ACCESS_NUMBER | PPIM1876 | | CID | 379493 | | CHEMBL_ID | CHEMBL481409 | | NSC_ID | NSC664154 | | PDB_CODE | | | Molecular Weight (g/mol) | 290.36 | | XLogP3-AA | 5.1 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 2 | | Rotatable Bond Count | 4 | | Complexity | 286 | | Topological Polar Surface Area (A^2) | 40.5 | | Heavy Atom Count | 22 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 600 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20441222 | | Protein-Protein Interaction Modulator SVM score | -0.99623799 | | Predicted Log 10(IC50) values | 5.0456499 | | 2D Structure |  |
Record No:782
|
| DB_ACCESS_NUMBER | PPIM1877 | | CID | 44570087 | | CHEMBL_ID | CHEMBL481581 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 536.11 | | XLogP3-AA | 5.3 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 10 | | Complexity | 776 | | Topological Polar Surface Area (A^2) | 84.5 | | Heavy Atom Count | 38 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 20 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19027294 | | Protein-Protein Interaction Modulator SVM score | 0.92845049 | | Predicted Log 10(IC50) values | 4.455337 | | 2D Structure |  |
Record No:783
|
| DB_ACCESS_NUMBER | PPIM1878 | | CID | 44570088 | | CHEMBL_ID | CHEMBL481775 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 522.09 | | XLogP3-AA | 5.5 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 9 | | Complexity | 761 | | Topological Polar Surface Area (A^2) | 84.5 | | Heavy Atom Count | 37 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 90 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19027294 | | Protein-Protein Interaction Modulator SVM score | 1.0502133 | | Predicted Log 10(IC50) values | 4.5235725 | | 2D Structure |  |
Record No:784
|
| DB_ACCESS_NUMBER | PPIM1879 | | CID | 11610901 | | CHEMBL_ID | CHEMBL485891 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 394.44 | | XLogP3-AA | 7.1 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 5 | | Complexity | 573 | | Topological Polar Surface Area (A^2) | 37.3 | | Heavy Atom Count | 30 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 6900 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18457385 | | Protein-Protein Interaction Modulator SVM score | -0.88244187 | | Predicted Log 10(IC50) values | 5.0882048 | | 2D Structure |  |
Record No:785
|
| DB_ACCESS_NUMBER | PPIM1880 | | CID | 44570052 | | CHEMBL_ID | CHEMBL498873 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 642.24 | | XLogP3-AA | 5.7 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 13 | | Complexity | 959 | | Topological Polar Surface Area (A^2) | 109 | | Heavy Atom Count | 46 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 650 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19027294 | | Protein-Protein Interaction Modulator SVM score | 0.81922584 | | Predicted Log 10(IC50) values | 4.6265519 | | 2D Structure |  |
Record No:786
|
| DB_ACCESS_NUMBER | PPIM1881 | | CID | 25093277 | | CHEMBL_ID | CHEMBL499015 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 319.78 | | XLogP3-AA | | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 3 | | Complexity | 351 | | Topological Polar Surface Area (A^2) | 42.6 | | Heavy Atom Count | 22 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 2 | | Experimentally verified IC50 values (nM) | 100000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18925736 | | Protein-Protein Interaction Modulator SVM score | -0.94199019 | | Predicted Log 10(IC50) values | 4.9688111 | | 2D Structure |  |
Record No:787
|
| DB_ACCESS_NUMBER | PPIM1882 | | CID | 44580944 | | CHEMBL_ID | CHEMBL499851 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 502.64 | | XLogP3-AA | 3.1 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 0 | | Complexity | 1000 | | Topological Polar Surface Area (A^2) | 121 | | Heavy Atom Count | 36 | | Defined Atom Stereocenter Count | 8 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 25000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18845435 | | Protein-Protein Interaction Modulator SVM score | 1.0928265 | | Predicted Log 10(IC50) values | 4.8017992 | | 2D Structure |  |
Record No:788
|
| DB_ACCESS_NUMBER | PPIM1883 | | CID | 44570045 | | CHEMBL_ID | CHEMBL500574 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 569.70 | | XLogP3-AA | 6.3 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 7 | | Complexity | 913 | | Topological Polar Surface Area (A^2) | 61.7 | | Heavy Atom Count | 43 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 150 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19027294 | | Protein-Protein Interaction Modulator SVM score | 1.0000098 | | Predicted Log 10(IC50) values | 4.3532833 | | 2D Structure |  |
Record No:789
|
| DB_ACCESS_NUMBER | PPIM1884 | | CID | 25140767 | | CHEMBL_ID | CHEMBL500815 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 742.30 | | XLogP3-AA | 8.6 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 12 | | Complexity | 1210 | | Topological Polar Surface Area (A^2) | 161 | | Heavy Atom Count | 51 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18841882 | | Protein-Protein Interaction Modulator SVM score | 1.253033 | | Predicted Log 10(IC50) values | 3.8159277 | | 2D Structure |  |
Record No:790
|
| DB_ACCESS_NUMBER | PPIM1885 | | CID | 44570046 | | CHEMBL_ID | CHEMBL500866 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 555.68 | | XLogP3-AA | 5.8 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 7 | | Complexity | 884 | | Topological Polar Surface Area (A^2) | 70.5 | | Heavy Atom Count | 42 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 140 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19027294 | | Protein-Protein Interaction Modulator SVM score | 1.0169213 | | Predicted Log 10(IC50) values | 4.3543641 | | 2D Structure |  |
Record No:791
|
| DB_ACCESS_NUMBER | PPIM1886 | | CID | 10792599 | | CHEMBL_ID | CHEMBL501427 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 542.71 | | XLogP3-AA | 4.3 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 0 | | Complexity | 1150 | | Topological Polar Surface Area (A^2) | 91.3 | | Heavy Atom Count | 39 | | Defined Atom Stereocenter Count | 10 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 9500 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18845435 | | Protein-Protein Interaction Modulator SVM score | 0.96953288 | | Predicted Log 10(IC50) values | 4.7054272 | | 2D Structure |  |
Record No:792
|
| DB_ACCESS_NUMBER | PPIM1887 | | CID | 44574947 | | CHEMBL_ID | CHEMBL501763 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 630.20 | | XLogP3-AA | 4.7 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 9 | | Complexity | 1100 | | Topological Polar Surface Area (A^2) | 117 | | Heavy Atom Count | 44 | | Defined Atom Stereocenter Count | 4 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19329314 | | Protein-Protein Interaction Modulator SVM score | 0.99947783 | | Predicted Log 10(IC50) values | 5.0790965 | | 2D Structure |  |
Record No:793
|
| DB_ACCESS_NUMBER | PPIM1888 | | CID | 44574957 | | CHEMBL_ID | CHEMBL501793 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 593.69 | | XLogP3-AA | 4.6 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 7 | | Complexity | 1080 | | Topological Polar Surface Area (A^2) | 73.3 | | Heavy Atom Count | 44 | | Defined Atom Stereocenter Count | 4 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19329314 | | Protein-Protein Interaction Modulator SVM score | 0.9998995 | | Predicted Log 10(IC50) values | 4.97396 | | 2D Structure |  |
Record No:794
|
| DB_ACCESS_NUMBER | PPIM1889 | | CID | 44570040 | | CHEMBL_ID | CHEMBL501871 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 556.66 | | XLogP3-AA | 6.1 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 7 | | Complexity | 885 | | Topological Polar Surface Area (A^2) | 67.7 | | Heavy Atom Count | 42 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 160 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19027294 | | Protein-Protein Interaction Modulator SVM score | 1.0198237 | | Predicted Log 10(IC50) values | 4.3376914 | | 2D Structure |  |
Record No:795
|
| DB_ACCESS_NUMBER | PPIM1890 | | CID | 25118047 | | CHEMBL_ID | CHEMBL501889 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 900.48 | | XLogP3-AA | 9.7 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 13 | | Rotatable Bond Count | 16 | | Complexity | 1550 | | Topological Polar Surface Area (A^2) | 161 | | Heavy Atom Count | 60 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18841882 | | Protein-Protein Interaction Modulator SVM score | 1.1723218 | | Predicted Log 10(IC50) values | 1.7703691 | | 2D Structure |  |
Record No:796
|
| DB_ACCESS_NUMBER | PPIM1891 | | CID | 44570095 | | CHEMBL_ID | CHEMBL502066 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 637.84 | | XLogP3-AA | 7 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 13 | | Complexity | 984 | | Topological Polar Surface Area (A^2) | 113 | | Heavy Atom Count | 46 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 400 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19027294 | | Protein-Protein Interaction Modulator SVM score | 1.0330914 | | Predicted Log 10(IC50) values | 4.7726989 | | 2D Structure |  |
Record No:797
|
| DB_ACCESS_NUMBER | PPIM1892 | | CID | 44574945 | | CHEMBL_ID | CHEMBL502211 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 630.20 | | XLogP3-AA | 4.7 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 8 | | Complexity | 1100 | | Topological Polar Surface Area (A^2) | 117 | | Heavy Atom Count | 44 | | Defined Atom Stereocenter Count | 4 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19329314 | | Protein-Protein Interaction Modulator SVM score | 1.0032911 | | Predicted Log 10(IC50) values | 5.0775817 | | 2D Structure |  |
Record No:798
|
| DB_ACCESS_NUMBER | PPIM1893 | | CID | 44574949 | | CHEMBL_ID | CHEMBL502454 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 577.09 | | XLogP3-AA | 3.7 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 8 | | Complexity | 998 | | Topological Polar Surface Area (A^2) | 123 | | Heavy Atom Count | 40 | | Defined Atom Stereocenter Count | 4 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19329314 | | Protein-Protein Interaction Modulator SVM score | 1.0274507 | | Predicted Log 10(IC50) values | 4.9562856 | | 2D Structure |  |
Record No:799
|
| DB_ACCESS_NUMBER | PPIM1894 | | CID | 25093266 | | CHEMBL_ID | CHEMBL503278 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 223.23 | | XLogP3-AA | 3.3 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 0 | | Complexity | 296 | | Topological Polar Surface Area (A^2) | 31.4 | | Heavy Atom Count | 17 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 100000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | BAD | | Protein-Protein Interaction Type | | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18925736 | | Protein-Protein Interaction Modulator SVM score | -0.99416977 | | Predicted Log 10(IC50) values | 5.4685565 | | 2D Structure |  |
Record No:800
|
| DB_ACCESS_NUMBER | PPIM1895 | | CID | 25113117 | | CHEMBL_ID | CHEMBL503454 | | NSC_ID | | | PDB_CODE | 2W3L | | Molecular Weight (g/mol) | 576.09 | | XLogP3-AA | 5.9 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 6 | | Complexity | 906 | | Topological Polar Surface Area (A^2) | 84.5 | | Heavy Atom Count | 42 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 30 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19027294 | | Protein-Protein Interaction Modulator SVM score | 1.0035464 | | Predicted Log 10(IC50) values | 4.4518949 | | 2D Structure |  |
Record No:801
|
| DB_ACCESS_NUMBER | PPIM1896 | | CID | 44593461 | | CHEMBL_ID | CHEMBL503783 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 556.66 | | XLogP3-AA | 5.9 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 6 | | Complexity | 900 | | Topological Polar Surface Area (A^2) | 78.7 | | Heavy Atom Count | 42 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 390 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19217289 | | Protein-Protein Interaction Modulator SVM score | 0.99906759 | | Predicted Log 10(IC50) values | 4.4419944 | | 2D Structure |  |
Record No:802
|
| DB_ACCESS_NUMBER | PPIM1897 | | CID | 44570091 | | CHEMBL_ID | CHEMBL504480 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 656.22 | | XLogP3-AA | 7.1 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 13 | | Complexity | 1020 | | Topological Polar Surface Area (A^2) | 96.8 | | Heavy Atom Count | 47 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 40 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19027294 | | Protein-Protein Interaction Modulator SVM score | 0.99931259 | | Predicted Log 10(IC50) values | 4.8270893 | | 2D Structure |  |
Record No:803
|
| DB_ACCESS_NUMBER | PPIM1898 | | CID | 44574950 | | CHEMBL_ID | CHEMBL506360 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 577.09 | | XLogP3-AA | 3.7 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 8 | | Complexity | 998 | | Topological Polar Surface Area (A^2) | 123 | | Heavy Atom Count | 40 | | Defined Atom Stereocenter Count | 4 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19329314 | | Protein-Protein Interaction Modulator SVM score | 1.0274507 | | Predicted Log 10(IC50) values | 4.9562856 | | 2D Structure |  |
Record No:804
|
| DB_ACCESS_NUMBER | PPIM1899 | | CID | 44251267 | | CHEMBL_ID | CHEMBL506763 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 566.52 | | XLogP3-AA | 4.7 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 6 | | Complexity | 974 | | Topological Polar Surface Area (A^2) | 64.1 | | Heavy Atom Count | 39 | | Defined Atom Stereocenter Count | 4 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19329314 | | Protein-Protein Interaction Modulator SVM score | 0.95894894 | | Predicted Log 10(IC50) values | 4.5873892 | | 2D Structure |  |
Record No:805
|
| DB_ACCESS_NUMBER | PPIM1900 | | CID | 25117880 | | CHEMBL_ID | CHEMBL508093 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 855.46 | | XLogP3-AA | 8.7 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 11 | | Rotatable Bond Count | 15 | | Complexity | 1400 | | Topological Polar Surface Area (A^2) | 174 | | Heavy Atom Count | 59 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18841882 | | Protein-Protein Interaction Modulator SVM score | 1.2847711 | | Predicted Log 10(IC50) values | 1.7077162 | | 2D Structure |  |
Record No:806
|
| DB_ACCESS_NUMBER | PPIM1901 | | CID | 25140036 | | CHEMBL_ID | CHEMBL508210 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 846.51 | | XLogP3-AA | 8.5 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 16 | | Complexity | 1450 | | Topological Polar Surface Area (A^2) | 161 | | Heavy Atom Count | 57 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18841882 | | Protein-Protein Interaction Modulator SVM score | 1.2050667 | | Predicted Log 10(IC50) values | 2.2911306 | | 2D Structure |  |
Record No:807
|
| DB_ACCESS_NUMBER | PPIM1902 | | CID | 25256801 | | CHEMBL_ID | CHEMBL508211 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 556.66 | | XLogP3-AA | 5.9 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 6 | | Complexity | 900 | | Topological Polar Surface Area (A^2) | 78.7 | | Heavy Atom Count | 42 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 210 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19217289 | | Protein-Protein Interaction Modulator SVM score | 0.99906759 | | Predicted Log 10(IC50) values | 4.4419944 | | 2D Structure |  |
Record No:808
|
| DB_ACCESS_NUMBER | PPIM1903 | | CID | 44580965 | | CHEMBL_ID | CHEMBL508232 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 597.79 | | XLogP3-AA | 4.1 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 0 | | Complexity | 1260 | | Topological Polar Surface Area (A^2) | 94.5 | | Heavy Atom Count | 43 | | Defined Atom Stereocenter Count | 10 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 5000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18845435 | | Protein-Protein Interaction Modulator SVM score | 1.1237707 | | Predicted Log 10(IC50) values | 5.1192486 | | 2D Structure |  |
Record No:809
|
| DB_ACCESS_NUMBER | PPIM1904 | | CID | 25181390 | | CHEMBL_ID | CHEMBL508392 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 685.26 | | XLogP3-AA | 6.2 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 14 | | Complexity | 1070 | | Topological Polar Surface Area (A^2) | 123 | | Heavy Atom Count | 49 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 30 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19027294 | | Protein-Protein Interaction Modulator SVM score | 1.0003921 | | Predicted Log 10(IC50) values | 4.8509583 | | 2D Structure |  |
Record No:810
|
| DB_ACCESS_NUMBER | PPIM1905 | | CID | 25140188 | | CHEMBL_ID | CHEMBL508864 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 768.43 | | XLogP3-AA | 8.7 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 15 | | Complexity | 1180 | | Topological Polar Surface Area (A^2) | 119 | | Heavy Atom Count | 53 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18841882 | | Protein-Protein Interaction Modulator SVM score | 1.1706587 | | Predicted Log 10(IC50) values | 3.9163013 | | 2D Structure |  |
Record No:811
|
| DB_ACCESS_NUMBER | PPIM1906 | | CID | 25118234 | | CHEMBL_ID | CHEMBL508865 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 946.55 | | XLogP3-AA | 8.9 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 14 | | Rotatable Bond Count | 16 | | Complexity | 1710 | | Topological Polar Surface Area (A^2) | 170 | | Heavy Atom Count | 63 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18841882 | | Protein-Protein Interaction Modulator SVM score | 1.0371301 | | Predicted Log 10(IC50) values | 1.2460084 | | 2D Structure |  |
Record No:812
|
| DB_ACCESS_NUMBER | PPIM1907 | | CID | 44570093 | | CHEMBL_ID | CHEMBL509208 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 606.76 | | XLogP3-AA | 7 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 13 | | Complexity | 962 | | Topological Polar Surface Area (A^2) | 84.7 | | Heavy Atom Count | 45 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 20 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19027294 | | Protein-Protein Interaction Modulator SVM score | 1.0240857 | | Predicted Log 10(IC50) values | 4.6295788 | | 2D Structure |  |
Record No:813
|
| DB_ACCESS_NUMBER | PPIM1908 | | CID | 44580966 | | CHEMBL_ID | CHEMBL509351 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 582.77 | | XLogP3-AA | 5.3 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 0 | | Complexity | 1220 | | Topological Polar Surface Area (A^2) | 91.3 | | Heavy Atom Count | 42 | | Defined Atom Stereocenter Count | 10 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 24000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18845435 | | Protein-Protein Interaction Modulator SVM score | 1.2543503 | | Predicted Log 10(IC50) values | 4.9803593 | | 2D Structure |  |
Record No:814
|
| DB_ACCESS_NUMBER | PPIM1909 | | CID | 25139036 | | CHEMBL_ID | CHEMBL509460 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 782.45 | | XLogP3-AA | 9 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 15 | | Complexity | 1220 | | Topological Polar Surface Area (A^2) | 119 | | Heavy Atom Count | 54 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18841882 | | Protein-Protein Interaction Modulator SVM score | 1.032136 | | Predicted Log 10(IC50) values | 3.5964186 | | 2D Structure |  |
Record No:815
|
| DB_ACCESS_NUMBER | PPIM1910 | | CID | 44574956 | | CHEMBL_ID | CHEMBL509472 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 589.73 | | XLogP3-AA | 4.9 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 8 | | Complexity | 1060 | | Topological Polar Surface Area (A^2) | 73.3 | | Heavy Atom Count | 44 | | Defined Atom Stereocenter Count | 4 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19329314 | | Protein-Protein Interaction Modulator SVM score | 1.0228169 | | Predicted Log 10(IC50) values | 4.9242657 | | 2D Structure |  |
Record No:816
|
| DB_ACCESS_NUMBER | PPIM1911 | | CID | 44564607 | | CHEMBL_ID | CHEMBL509760 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 556.66 | | XLogP3-AA | 5.9 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 6 | | Complexity | 900 | | Topological Polar Surface Area (A^2) | 78.7 | | Heavy Atom Count | 42 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19217289 | | Protein-Protein Interaction Modulator SVM score | 1.0078338 | | Predicted Log 10(IC50) values | 4.4417014 | | 2D Structure |  |
Record No:817
|
| DB_ACCESS_NUMBER | PPIM1912 | | CID | 44570084 | | CHEMBL_ID | CHEMBL509788 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 621.53 | | XLogP3-AA | 6.3 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 6 | | Complexity | 907 | | Topological Polar Surface Area (A^2) | 78.7 | | Heavy Atom Count | 42 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 40 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19027294 | | Protein-Protein Interaction Modulator SVM score | 0.70073709 | | Predicted Log 10(IC50) values | 4.2920549 | | 2D Structure |  |
Record No:818
|
| DB_ACCESS_NUMBER | PPIM1913 | | CID | 44570041 | | CHEMBL_ID | CHEMBL510332 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 583.69 | | XLogP3-AA | 5.6 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 7 | | Complexity | 976 | | Topological Polar Surface Area (A^2) | 87.5 | | Heavy Atom Count | 44 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 730 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19027294 | | Protein-Protein Interaction Modulator SVM score | 1.0211268 | | Predicted Log 10(IC50) values | 4.7178791 | | 2D Structure |  |
Record No:819
|
| DB_ACCESS_NUMBER | PPIM1914 | | CID | 25119663 | | CHEMBL_ID | CHEMBL510351 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 836.43 | | XLogP3-AA | 9.5 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 11 | | Rotatable Bond Count | 15 | | Complexity | 1330 | | Topological Polar Surface Area (A^2) | 119 | | Heavy Atom Count | 57 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18841882 | | Protein-Protein Interaction Modulator SVM score | 1.1571237 | | Predicted Log 10(IC50) values | 2.6218199 | | 2D Structure |  |
Record No:820
|
| DB_ACCESS_NUMBER | PPIM1915 | | CID | 6436598 | | CHEMBL_ID | CHEMBL510691 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 552.79 | | XLogP3-AA | 7.8 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 4 | | Complexity | 1190 | | Topological Polar Surface Area (A^2) | 80.7 | | Heavy Atom Count | 40 | | Defined Atom Stereocenter Count | 8 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1060 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19572612 | | Protein-Protein Interaction Modulator SVM score | 1.0004183 | | Predicted Log 10(IC50) values | 4.7621616 | | 2D Structure |  |
Record No:821
|
| DB_ACCESS_NUMBER | PPIM1916 | | CID | 44574946 | | CHEMBL_ID | CHEMBL510724 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 630.20 | | XLogP3-AA | 4.7 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 8 | | Complexity | 1100 | | Topological Polar Surface Area (A^2) | 117 | | Heavy Atom Count | 44 | | Defined Atom Stereocenter Count | 4 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19329314 | | Protein-Protein Interaction Modulator SVM score | 1.0032911 | | Predicted Log 10(IC50) values | 5.0775817 | | 2D Structure |  |
Record No:822
|
| DB_ACCESS_NUMBER | PPIM1917 | | CID | 25139034 | | CHEMBL_ID | CHEMBL510761 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 864.44 | | XLogP3-AA | 10 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 12 | | Rotatable Bond Count | 16 | | Complexity | 1430 | | Topological Polar Surface Area (A^2) | 136 | | Heavy Atom Count | 59 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18841882 | | Protein-Protein Interaction Modulator SVM score | 1.1467903 | | Predicted Log 10(IC50) values | 2.2556754 | | 2D Structure |  |
Record No:823
|
| DB_ACCESS_NUMBER | PPIM1918 | | CID | 44574955 | | CHEMBL_ID | CHEMBL510828 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 570.48 | | XLogP3-AA | 4.3 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 5 | | Complexity | 994 | | Topological Polar Surface Area (A^2) | 64.1 | | Heavy Atom Count | 39 | | Defined Atom Stereocenter Count | 4 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19329314 | | Protein-Protein Interaction Modulator SVM score | 0.9992738 | | Predicted Log 10(IC50) values | 4.6588981 | | 2D Structure |  |
Record No:824
|
| DB_ACCESS_NUMBER | PPIM1919 | | CID | 12703531 | | CHEMBL_ID | CHEMBL511701 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 239.27 | | XLogP3-AA | 3.4 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 2 | | Complexity | 284 | | Topological Polar Surface Area (A^2) | 31.4 | | Heavy Atom Count | 18 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 100000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18925736 | | Protein-Protein Interaction Modulator SVM score | -0.99651509 | | Predicted Log 10(IC50) values | 5.3715884 | | 2D Structure |  |
Record No:825
|
| DB_ACCESS_NUMBER | PPIM1920 | | CID | 25093283 | | CHEMBL_ID | CHEMBL511866 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 317.76 | | XLogP3-AA | | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 2 | | Complexity | 377 | | Topological Polar Surface Area (A^2) | 31.6 | | Heavy Atom Count | 22 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 2 | | Experimentally verified IC50 values (nM) | 11000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18925736 | | Protein-Protein Interaction Modulator SVM score | -0.9604113 | | Predicted Log 10(IC50) values | 5.082113 | | 2D Structure |  |
Record No:826
|
| DB_ACCESS_NUMBER | PPIM1921 | | CID | 44570049 | | CHEMBL_ID | CHEMBL513318 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 472.63 | | XLogP3-AA | 5.6 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 9 | | Complexity | 692 | | Topological Polar Surface Area (A^2) | 58.4 | | Heavy Atom Count | 35 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 230 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19027294 | | Protein-Protein Interaction Modulator SVM score | 1.0426776 | | Predicted Log 10(IC50) values | 4.716037 | | 2D Structure |  |
Record No:827
|
| DB_ACCESS_NUMBER | PPIM1922 | | CID | 44570082 | | CHEMBL_ID | CHEMBL514298 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 526.64 | | XLogP3-AA | 6.6 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 5 | | Complexity | 850 | | Topological Polar Surface Area (A^2) | 58.4 | | Heavy Atom Count | 40 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 110 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19027294 | | Protein-Protein Interaction Modulator SVM score | 0.99907867 | | Predicted Log 10(IC50) values | 4.3038647 | | 2D Structure |  |
Record No:828
|
| DB_ACCESS_NUMBER | PPIM1923 | | CID | 3503 | | CHEMBL_ID | CHEMBL51483 | | NSC_ID | NSC56817 | | PDB_CODE | | | Molecular Weight (g/mol) | 518.56 | | XLogP3-AA | 6.9 | | Hydrogen Bond Donor Count | 6 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 5 | | Complexity | 780 | | Topological Polar Surface Area (A^2) | 156 | | Heavy Atom Count | 38 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 170 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (FDA approved clinically passed drug) | | Off Targets | YWHAZ, yopH, YES1, WEE1, vif, VDR, VCP, USP2, Txnrd1, TSHR | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23314054 | | Protein-Protein Interaction Modulator SVM score | 1.0902297 | | Predicted Log 10(IC50) values | 4.8241191 | | 2D Structure |  |
Record No:829
|
| DB_ACCESS_NUMBER | PPIM1924 | | CID | 44570037 | | CHEMBL_ID | CHEMBL516633 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 518.66 | | XLogP3-AA | 6.4 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 5 | | Complexity | 838 | | Topological Polar Surface Area (A^2) | 58.4 | | Heavy Atom Count | 39 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1400 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19027294 | | Protein-Protein Interaction Modulator SVM score | 1.0044878 | | Predicted Log 10(IC50) values | 4.3224224 | | 2D Structure |  |
Record No:830
|
| DB_ACCESS_NUMBER | PPIM1925 | | CID | 25181391 | | CHEMBL_ID | CHEMBL517577 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 512.61 | | XLogP3-AA | 6.2 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 5 | | Complexity | 820 | | Topological Polar Surface Area (A^2) | 58.4 | | Heavy Atom Count | 39 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 800 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19027294 | | Protein-Protein Interaction Modulator SVM score | 1.0135819 | | Predicted Log 10(IC50) values | 4.3436917 | | 2D Structure |  |
Record No:831
|
| DB_ACCESS_NUMBER | PPIM1926 | | CID | 44570051 | | CHEMBL_ID | CHEMBL518649 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 551.13 | | XLogP3-AA | 4.6 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 10 | | Complexity | 808 | | Topological Polar Surface Area (A^2) | 111 | | Heavy Atom Count | 39 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 380 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19027294 | | Protein-Protein Interaction Modulator SVM score | 1.0728071 | | Predicted Log 10(IC50) values | 4.5269768 | | 2D Structure |  |
Record No:832
|
| DB_ACCESS_NUMBER | PPIM1927 | | CID | 44570078 | | CHEMBL_ID | CHEMBL518858 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 468.53 | | XLogP3-AA | 4.7 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 4 | | Complexity | 765 | | Topological Polar Surface Area (A^2) | 58.4 | | Heavy Atom Count | 35 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 2300 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19027294 | | Protein-Protein Interaction Modulator SVM score | 0.98583119 | | Predicted Log 10(IC50) values | 4.5595153 | | 2D Structure |  |
Record No:833
|
| DB_ACCESS_NUMBER | PPIM1928 | | CID | 44570086 | | CHEMBL_ID | CHEMBL520607 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 525.44 | | XLogP3-AA | 3.9 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 6 | | Complexity | 720 | | Topological Polar Surface Area (A^2) | 78.7 | | Heavy Atom Count | 34 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 3670 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19027294 | | Protein-Protein Interaction Modulator SVM score | 0.84106659 | | Predicted Log 10(IC50) values | 4.5755234 | | 2D Structure |  |
Record No:834
|
| DB_ACCESS_NUMBER | PPIM1929 | | CID | 5472093 | | CHEMBL_ID | CHEMBL523927 | | NSC_ID | NSC716244 | | PDB_CODE | | | Molecular Weight (g/mol) | 486.64 | | XLogP3-AA | 4 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 0 | | Complexity | 1000 | | Topological Polar Surface Area (A^2) | 96.2 | | Heavy Atom Count | 35 | | Defined Atom Stereocenter Count | 9 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 12300 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18845435 | | Protein-Protein Interaction Modulator SVM score | 1.0432834 | | Predicted Log 10(IC50) values | 4.6192063 | | 2D Structure |  |
Record No:835
|
| DB_ACCESS_NUMBER | PPIM1930 | | CID | 44580964 | | CHEMBL_ID | CHEMBL525418 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 500.67 | | XLogP3-AA | 4.5 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 1 | | Complexity | 1020 | | Topological Polar Surface Area (A^2) | 85.2 | | Heavy Atom Count | 36 | | Defined Atom Stereocenter Count | 9 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 9000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 18845435 | | Protein-Protein Interaction Modulator SVM score | 1.1090493 | | Predicted Log 10(IC50) values | 4.6009044 | | 2D Structure |  |
Record No:836
|
| DB_ACCESS_NUMBER | PPIM1931 | | CID | 45269861 | | CHEMBL_ID | CHEMBL538412 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 704.89 | | XLogP3-AA | 4.9 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 11 | | Rotatable Bond Count | 8 | | Complexity | 1400 | | Topological Polar Surface Area (A^2) | 169 | | Heavy Atom Count | 50 | | Defined Atom Stereocenter Count | 16 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 2000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19572612 | | Protein-Protein Interaction Modulator SVM score | 1.0008297 | | Predicted Log 10(IC50) values | 4.4962188 | | 2D Structure |  |
Record No:837
|
| DB_ACCESS_NUMBER | PPIM1932 | | CID | 44224066 | | CHEMBL_ID | CHEMBL538616 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 700.78 | | XLogP3-AA | 8.9 | | Hydrogen Bond Donor Count | 8 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 9 | | Complexity | 1100 | | Topological Polar Surface Area (A^2) | 180 | | Heavy Atom Count | 52 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20443627 | | Protein-Protein Interaction Modulator SVM score | 1.0064816 | | Predicted Log 10(IC50) values | 4.564127 | | 2D Structure |  |
Record No:838
|
| DB_ACCESS_NUMBER | PPIM1933 | | CID | 45269014 | | CHEMBL_ID | CHEMBL538895 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 718.92 | | XLogP3-AA | 5.3 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 11 | | Rotatable Bond Count | 8 | | Complexity | 1450 | | Topological Polar Surface Area (A^2) | 169 | | Heavy Atom Count | 51 | | Defined Atom Stereocenter Count | 16 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 8000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19572612 | | Protein-Protein Interaction Modulator SVM score | 0.99980274 | | Predicted Log 10(IC50) values | 4.4673928 | | 2D Structure |  |
Record No:839
|
| DB_ACCESS_NUMBER | PPIM1934 | | CID | 44191637 | | CHEMBL_ID | CHEMBL539480 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 672.73 | | XLogP3-AA | 8 | | Hydrogen Bond Donor Count | 8 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 7 | | Complexity | 1080 | | Topological Polar Surface Area (A^2) | 180 | | Heavy Atom Count | 50 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19555126 | | Protein-Protein Interaction Modulator SVM score | 1.0669424 | | Predicted Log 10(IC50) values | 4.8272668 | | 2D Structure |  |
Record No:840
|
| DB_ACCESS_NUMBER | PPIM1935 | | CID | 44192144 | | CHEMBL_ID | CHEMBL539481 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 741.61 | | XLogP3-AA | 9.3 | | Hydrogen Bond Donor Count | 8 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 7 | | Complexity | 1140 | | Topological Polar Surface Area (A^2) | 180 | | Heavy Atom Count | 52 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 110 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19555126 | | Protein-Protein Interaction Modulator SVM score | 1.1015977 | | Predicted Log 10(IC50) values | 3.9654508 | | 2D Structure |  |
Record No:841
|
| DB_ACCESS_NUMBER | PPIM1936 | | CID | 45268131 | | CHEMBL_ID | CHEMBL539907 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 572.78 | | XLogP3-AA | 6.4 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 6 | | Complexity | 1160 | | Topological Polar Surface Area (A^2) | 110 | | Heavy Atom Count | 41 | | Defined Atom Stereocenter Count | 11 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19572612 | | Protein-Protein Interaction Modulator SVM score | 1.1454147 | | Predicted Log 10(IC50) values | 4.9127983 | | 2D Structure |  |
Record No:842
|
| DB_ACCESS_NUMBER | PPIM1937 | | CID | 45268132 | | CHEMBL_ID | CHEMBL539908 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 620.82 | | XLogP3-AA | 3.8 | | Hydrogen Bond Donor Count | 6 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 4 | | Complexity | 1170 | | Topological Polar Surface Area (A^2) | 157 | | Heavy Atom Count | 44 | | Defined Atom Stereocenter Count | 16 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 11600 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19572612 | | Protein-Protein Interaction Modulator SVM score | 1.1125769 | | Predicted Log 10(IC50) values | 4.908224 | | 2D Structure |  |
Record No:843
|
| DB_ACCESS_NUMBER | PPIM1938 | | CID | 5477815 | | CHEMBL_ID | CHEMBL540363 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 329.36 | | XLogP3-AA | 2.1 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 4 | | Complexity | 817 | | Topological Polar Surface Area (A^2) | 103 | | Heavy Atom Count | 25 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 5800 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 11728179 | | Protein-Protein Interaction Modulator SVM score | 1.1279733 | | Predicted Log 10(IC50) values | 4.6944951 | | 2D Structure |  |
Record No:844
|
| DB_ACCESS_NUMBER | PPIM1939 | | CID | 44191586 | | CHEMBL_ID | CHEMBL540424 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 800.82 | | XLogP3-AA | 10.5 | | Hydrogen Bond Donor Count | 8 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 9 | | Complexity | 1300 | | Topological Polar Surface Area (A^2) | 198 | | Heavy Atom Count | 60 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19555126 | | Protein-Protein Interaction Modulator SVM score | 1.1317886 | | Predicted Log 10(IC50) values | 2.1951398 | | 2D Structure |  |
Record No:845
|
| DB_ACCESS_NUMBER | PPIM1940 | | CID | 44191693 | | CHEMBL_ID | CHEMBL540425 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 572.61 | | XLogP3-AA | 5.8 | | Hydrogen Bond Donor Count | 8 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 7 | | Complexity | 927 | | Topological Polar Surface Area (A^2) | 180 | | Heavy Atom Count | 42 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19555126 | | Protein-Protein Interaction Modulator SVM score | 0.99917709 | | Predicted Log 10(IC50) values | 5.0116018 | | 2D Structure |  |
Record No:846
|
| DB_ACCESS_NUMBER | PPIM1941 | | CID | 45271502 | | CHEMBL_ID | CHEMBL540988 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 552.79 | | XLogP3-AA | 7.8 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 4 | | Complexity | 1190 | | Topological Polar Surface Area (A^2) | 80.7 | | Heavy Atom Count | 40 | | Defined Atom Stereocenter Count | 8 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19572612 | | Protein-Protein Interaction Modulator SVM score | 1.0004183 | | Predicted Log 10(IC50) values | 4.7621616 | | 2D Structure |  |
Record No:847
|
| DB_ACCESS_NUMBER | PPIM1942 | | CID | 44192142 | | CHEMBL_ID | CHEMBL541003 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 644.68 | | XLogP3-AA | 7.3 | | Hydrogen Bond Donor Count | 8 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 7 | | Complexity | 1010 | | Topological Polar Surface Area (A^2) | 180 | | Heavy Atom Count | 48 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19555126 | | Protein-Protein Interaction Modulator SVM score | 1.2439426 | | Predicted Log 10(IC50) values | 4.9701271 | | 2D Structure |  |
Record No:848
|
| DB_ACCESS_NUMBER | PPIM1943 | | CID | 44192145 | | CHEMBL_ID | CHEMBL541004 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 656.77 | | XLogP3-AA | 9 | | Hydrogen Bond Donor Count | 8 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 7 | | Complexity | 1010 | | Topological Polar Surface Area (A^2) | 180 | | Heavy Atom Count | 48 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 710 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19555126 | | Protein-Protein Interaction Modulator SVM score | 1.1813482 | | Predicted Log 10(IC50) values | 4.906287 | | 2D Structure |  |
Record No:849
|
| DB_ACCESS_NUMBER | PPIM1944 | | CID | 44191367 | | CHEMBL_ID | CHEMBL541005 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 558.63 | | XLogP3-AA | 8.5 | | Hydrogen Bond Donor Count | 6 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 5 | | Complexity | 801 | | Topological Polar Surface Area (A^2) | 121 | | Heavy Atom Count | 42 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19555126 | | Protein-Protein Interaction Modulator SVM score | 1.0357398 | | Predicted Log 10(IC50) values | 4.5473916 | | 2D Structure |  |
Record No:850
|
| DB_ACCESS_NUMBER | PPIM1945 | | CID | 44191750 | | CHEMBL_ID | CHEMBL541427 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 696.75 | | XLogP3-AA | 8.4 | | Hydrogen Bond Donor Count | 8 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 5 | | Complexity | 1180 | | Topological Polar Surface Area (A^2) | 180 | | Heavy Atom Count | 52 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 350 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19555126 | | Protein-Protein Interaction Modulator SVM score | 1.0006483 | | Predicted Log 10(IC50) values | 4.3245169 | | 2D Structure |  |
Record No:851
|
| DB_ACCESS_NUMBER | PPIM1946 | | CID | 44191696 | | CHEMBL_ID | CHEMBL541496 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 728.84 | | XLogP3-AA | 9.8 | | Hydrogen Bond Donor Count | 8 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 11 | | Complexity | 1130 | | Topological Polar Surface Area (A^2) | 180 | | Heavy Atom Count | 54 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 120 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19555126 | | Protein-Protein Interaction Modulator SVM score | 1.0398296 | | Predicted Log 10(IC50) values | 4.1695435 | | 2D Structure |  |
Record No:852
|
| DB_ACCESS_NUMBER | PPIM1947 | | CID | 45270689 | | CHEMBL_ID | CHEMBL542004 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 690.91 | | XLogP3-AA | 5.1 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 7 | | Complexity | 1350 | | Topological Polar Surface Area (A^2) | 152 | | Heavy Atom Count | 49 | | Defined Atom Stereocenter Count | 16 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 400 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19572612 | | Protein-Protein Interaction Modulator SVM score | 1.0001284 | | Predicted Log 10(IC50) values | 4.681351 | | 2D Structure |  |
Record No:853
|
| DB_ACCESS_NUMBER | PPIM1948 | | CID | 45270488 | | CHEMBL_ID | CHEMBL550027 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 468.67 | | XLogP3-AA | 7.6 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 8 | | Complexity | 880 | | Topological Polar Surface Area (A^2) | 74.6 | | Heavy Atom Count | 34 | | Defined Atom Stereocenter Count | 5 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19161318 | | Protein-Protein Interaction Modulator SVM score | 0.9998967 | | Predicted Log 10(IC50) values | 4.5250408 | | 2D Structure |  |
Record No:854
|
| DB_ACCESS_NUMBER | PPIM1949 | | CID | 44191813 | | CHEMBL_ID | CHEMBL550422 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 518.65 | | XLogP3-AA | 8.9 | | Hydrogen Bond Donor Count | 6 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 7 | | Complexity | 696 | | Topological Polar Surface Area (A^2) | 121 | | Heavy Atom Count | 38 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19555126 | | Protein-Protein Interaction Modulator SVM score | 1.1471194 | | Predicted Log 10(IC50) values | 4.8005188 | | 2D Structure |  |
Record No:855
|
| DB_ACCESS_NUMBER | PPIM1950 | | CID | 454878 | | CHEMBL_ID | CHEMBL551288 | | NSC_ID | NSC736630 | | PDB_CODE | | | Molecular Weight (g/mol) | 462.54 | | XLogP3-AA | 6.9 | | Hydrogen Bond Donor Count | 6 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 3 | | Complexity | 640 | | Topological Polar Surface Area (A^2) | 121 | | Heavy Atom Count | 34 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1700 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19555126 | | Protein-Protein Interaction Modulator SVM score | 1.5010982 | | Predicted Log 10(IC50) values | 4.9163654 | | 2D Structure |  |
Record No:856
|
| DB_ACCESS_NUMBER | PPIM1951 | | CID | 44191694 | | CHEMBL_ID | CHEMBL552287 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 672.73 | | XLogP3-AA | 8.2 | | Hydrogen Bond Donor Count | 8 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 9 | | Complexity | 1040 | | Topological Polar Surface Area (A^2) | 180 | | Heavy Atom Count | 50 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 150 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19555126 | | Protein-Protein Interaction Modulator SVM score | 1.0917636 | | Predicted Log 10(IC50) values | 4.8472649 | | 2D Structure |  |
Record No:857
|
| DB_ACCESS_NUMBER | PPIM1952 | | CID | 45269013 | | CHEMBL_ID | CHEMBL552716 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 746.93 | | XLogP3-AA | 5.5 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 12 | | Rotatable Bond Count | 10 | | Complexity | 1510 | | Topological Polar Surface Area (A^2) | 175 | | Heavy Atom Count | 53 | | Defined Atom Stereocenter Count | 16 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1100 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19572612 | | Protein-Protein Interaction Modulator SVM score | 0.99998943 | | Predicted Log 10(IC50) values | 4.0037786 | | 2D Structure |  |
Record No:858
|
| DB_ACCESS_NUMBER | PPIM1953 | | CID | 45269015 | | CHEMBL_ID | CHEMBL552717 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 568.79 | | XLogP3-AA | 7.4 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 5 | | Complexity | 1210 | | Topological Polar Surface Area (A^2) | 101 | | Heavy Atom Count | 41 | | Defined Atom Stereocenter Count | 9 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 11400 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19572612 | | Protein-Protein Interaction Modulator SVM score | 1.1979993 | | Predicted Log 10(IC50) values | 4.8633155 | | 2D Structure |  |
Record No:859
|
| DB_ACCESS_NUMBER | PPIM1954 | | CID | 44191815 | | CHEMBL_ID | CHEMBL552735 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 586.68 | | XLogP3-AA | 9.1 | | Hydrogen Bond Donor Count | 6 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 7 | | Complexity | 830 | | Topological Polar Surface Area (A^2) | 121 | | Heavy Atom Count | 44 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 410 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19555126 | | Protein-Protein Interaction Modulator SVM score | 0.91435691 | | Predicted Log 10(IC50) values | 4.4533899 | | 2D Structure |  |
Record No:860
|
| DB_ACCESS_NUMBER | PPIM1955 | | CID | 44191246 | | CHEMBL_ID | CHEMBL553474 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 741.61 | | XLogP3-AA | 9.5 | | Hydrogen Bond Donor Count | 8 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 9 | | Complexity | 1130 | | Topological Polar Surface Area (A^2) | 180 | | Heavy Atom Count | 52 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 3200 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19555126 | | Protein-Protein Interaction Modulator SVM score | 1.067169 | | Predicted Log 10(IC50) values | 4.0130739 | | 2D Structure |  |
Record No:861
|
| DB_ACCESS_NUMBER | PPIM1956 | | CID | 45269862 | | CHEMBL_ID | CHEMBL553855 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 732.95 | | XLogP3-AA | 5.7 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 11 | | Rotatable Bond Count | 9 | | Complexity | 1460 | | Topological Polar Surface Area (A^2) | 158 | | Heavy Atom Count | 52 | | Defined Atom Stereocenter Count | 16 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 300 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19572612 | | Protein-Protein Interaction Modulator SVM score | 1.1575355 | | Predicted Log 10(IC50) values | 4.4467821 | | 2D Structure |  |
Record No:862
|
| DB_ACCESS_NUMBER | PPIM1957 | | CID | 44192091 | | CHEMBL_ID | CHEMBL554104 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 600.66 | | XLogP3-AA | 6.8 | | Hydrogen Bond Donor Count | 8 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 5 | | Complexity | 953 | | Topological Polar Surface Area (A^2) | 180 | | Heavy Atom Count | 44 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19555126 | | Protein-Protein Interaction Modulator SVM score | 1.1305901 | | Predicted Log 10(IC50) values | 5.0018112 | | 2D Structure |  |
Record No:863
|
| DB_ACCESS_NUMBER | PPIM1958 | | CID | 45268134 | | CHEMBL_ID | CHEMBL554122 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 568.79 | | XLogP3-AA | 7.1 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 5 | | Complexity | 1210 | | Topological Polar Surface Area (A^2) | 101 | | Heavy Atom Count | 41 | | Defined Atom Stereocenter Count | 9 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 5800 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19572612 | | Protein-Protein Interaction Modulator SVM score | 1.1978525 | | Predicted Log 10(IC50) values | 4.8634417 | | 2D Structure |  |
Record No:864
|
| DB_ACCESS_NUMBER | PPIM1959 | | CID | 44191245 | | CHEMBL_ID | CHEMBL554132 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 672.73 | | XLogP3-AA | 9 | | Hydrogen Bond Donor Count | 8 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 7 | | Complexity | 1070 | | Topological Polar Surface Area (A^2) | 180 | | Heavy Atom Count | 50 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19555126 | | Protein-Protein Interaction Modulator SVM score | 1.0794384 | | Predicted Log 10(IC50) values | 4.8386106 | | 2D Structure |  |
Record No:865
|
| DB_ACCESS_NUMBER | PPIM1960 | | CID | 44192143 | | CHEMBL_ID | CHEMBL554133 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 713.56 | | XLogP3-AA | 8.5 | | Hydrogen Bond Donor Count | 8 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 7 | | Complexity | 1100 | | Topological Polar Surface Area (A^2) | 180 | | Heavy Atom Count | 50 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19555126 | | Protein-Protein Interaction Modulator SVM score | 1.0071476 | | Predicted Log 10(IC50) values | 4.4386152 | | 2D Structure |  |
Record No:866
|
| DB_ACCESS_NUMBER | PPIM1961 | | CID | 44191638 | | CHEMBL_ID | CHEMBL554545 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 728.84 | | XLogP3-AA | 9.5 | | Hydrogen Bond Donor Count | 8 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 7 | | Complexity | 1180 | | Topological Polar Surface Area (A^2) | 180 | | Heavy Atom Count | 54 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 700 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19555126 | | Protein-Protein Interaction Modulator SVM score | 1.1073084 | | Predicted Log 10(IC50) values | 3.946354 | | 2D Structure |  |
Record No:867
|
| DB_ACCESS_NUMBER | PPIM1962 | | CID | 44191247 | | CHEMBL_ID | CHEMBL554546 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 741.61 | | XLogP3-AA | 9.5 | | Hydrogen Bond Donor Count | 8 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 9 | | Complexity | 1110 | | Topological Polar Surface Area (A^2) | 180 | | Heavy Atom Count | 52 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19555126 | | Protein-Protein Interaction Modulator SVM score | 0.99942996 | | Predicted Log 10(IC50) values | 4.097289 | | 2D Structure |  |
Record No:868
|
| DB_ACCESS_NUMBER | PPIM1963 | | CID | 44191695 | | CHEMBL_ID | CHEMBL554601 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 700.78 | | XLogP3-AA | 8.9 | | Hydrogen Bond Donor Count | 8 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 9 | | Complexity | 1110 | | Topological Polar Surface Area (A^2) | 180 | | Heavy Atom Count | 52 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19555126 | | Protein-Protein Interaction Modulator SVM score | 1.0133214 | | Predicted Log 10(IC50) values | 4.5368384 | | 2D Structure |  |
Record No:869
|
| DB_ACCESS_NUMBER | PPIM1964 | | CID | 44191585 | | CHEMBL_ID | CHEMBL555284 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 616.62 | | XLogP3-AA | 7.4 | | Hydrogen Bond Donor Count | 8 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 5 | | Complexity | 983 | | Topological Polar Surface Area (A^2) | 180 | | Heavy Atom Count | 46 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19555126 | | Protein-Protein Interaction Modulator SVM score | 1.2390279 | | Predicted Log 10(IC50) values | 5.0275432 | | 2D Structure |  |
Record No:870
|
| DB_ACCESS_NUMBER | PPIM1965 | | CID | 45269863 | | CHEMBL_ID | CHEMBL555367 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 552.79 | | XLogP3-AA | 8 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 4 | | Complexity | 1190 | | Topological Polar Surface Area (A^2) | 80.7 | | Heavy Atom Count | 40 | | Defined Atom Stereocenter Count | 8 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 11400 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19572612 | | Protein-Protein Interaction Modulator SVM score | 1.0004159 | | Predicted Log 10(IC50) values | 4.7619963 | | 2D Structure |  |
Record No:871
|
| DB_ACCESS_NUMBER | PPIM1966 | | CID | 42642427 | | CHEMBL_ID | CHEMBL556082 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 468.67 | | XLogP3-AA | 7.6 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 8 | | Complexity | 880 | | Topological Polar Surface Area (A^2) | 74.6 | | Heavy Atom Count | 34 | | Defined Atom Stereocenter Count | 5 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 4000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19161318 | | Protein-Protein Interaction Modulator SVM score | 0.9998967 | | Predicted Log 10(IC50) values | 4.5250408 | | 2D Structure |  |
Record No:872
|
| DB_ACCESS_NUMBER | PPIM1967 | | CID | 44191635 | | CHEMBL_ID | CHEMBL556334 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 752.62 | | XLogP3-AA | 9.2 | | Hydrogen Bond Donor Count | 8 | | Hydrogen Bond Acceptor Count | 14 | | Rotatable Bond Count | 5 | | Complexity | 1240 | | Topological Polar Surface Area (A^2) | 180 | | Heavy Atom Count | 54 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19555126 | | Protein-Protein Interaction Modulator SVM score | 1.2126592 | | Predicted Log 10(IC50) values | 3.372874 | | 2D Structure |  |
Record No:873
|
| DB_ACCESS_NUMBER | PPIM1968 | | CID | 45268133 | | CHEMBL_ID | CHEMBL557340 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 704.89 | | XLogP3-AA | 4.9 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 11 | | Rotatable Bond Count | 8 | | Complexity | 1400 | | Topological Polar Surface Area (A^2) | 169 | | Heavy Atom Count | 50 | | Defined Atom Stereocenter Count | 16 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 4700 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19572612 | | Protein-Protein Interaction Modulator SVM score | 1.0008297 | | Predicted Log 10(IC50) values | 4.4962188 | | 2D Structure |  |
Record No:874
|
| DB_ACCESS_NUMBER | PPIM1969 | | CID | 44191636 | | CHEMBL_ID | CHEMBL557761 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 700.78 | | XLogP3-AA | 9.1 | | Hydrogen Bond Donor Count | 8 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 9 | | Complexity | 1100 | | Topological Polar Surface Area (A^2) | 180 | | Heavy Atom Count | 52 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19555126 | | Protein-Protein Interaction Modulator SVM score | 1.0071932 | | Predicted Log 10(IC50) values | 4.5641311 | | 2D Structure |  |
Record No:875
|
| DB_ACCESS_NUMBER | PPIM1970 | | CID | 6293 | | CHEMBL_ID | CHEMBL55814 | | NSC_ID | NSC7212 | | PDB_CODE | | | Molecular Weight (g/mol) | 240.21 | | XLogP3-AA | 3.2 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 0 | | Complexity | 378 | | Topological Polar Surface Area (A^2) | 74.6 | | Heavy Atom Count | 18 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 15650 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | WRN, vpr, VMA11, vif, VDR, UPS1, USP2, UHRF1, UGT1A9 | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23167494 | | Protein-Protein Interaction Modulator SVM score | -0.99317889 | | Predicted Log 10(IC50) values | 5.3518872 | | 2D Structure |  |
Record No:876
|
| DB_ACCESS_NUMBER | PPIM1971 | | CID | 45267264 | | CHEMBL_ID | CHEMBL558462 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 544.77 | | XLogP3-AA | 6.2 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 5 | | Complexity | 1070 | | Topological Polar Surface Area (A^2) | 93.1 | | Heavy Atom Count | 39 | | Defined Atom Stereocenter Count | 11 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1700 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19572612 | | Protein-Protein Interaction Modulator SVM score | 1.1004704 | | Predicted Log 10(IC50) values | 4.8194417 | | 2D Structure |  |
Record No:877
|
| DB_ACCESS_NUMBER | PPIM1972 | | CID | 44191816 | | CHEMBL_ID | CHEMBL560035 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 466.39 | | XLogP3-AA | 4.8 | | Hydrogen Bond Donor Count | 8 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 3 | | Complexity | 726 | | Topological Polar Surface Area (A^2) | 196 | | Heavy Atom Count | 34 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19555126 | | Protein-Protein Interaction Modulator SVM score | -0.026268078 | | Predicted Log 10(IC50) values | 4.9250339 | | 2D Structure |  |
Record No:878
|
| DB_ACCESS_NUMBER | PPIM1973 | | CID | 24757918 | | CHEMBL_ID | CHEMBL560141 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 381.42 | | XLogP3-AA | 4 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 8 | | Complexity | 596 | | Topological Polar Surface Area (A^2) | 87.8 | | Heavy Atom Count | 28 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 14730 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19743858 | | Protein-Protein Interaction Modulator SVM score | 0.038690308 | | Predicted Log 10(IC50) values | 5.0476563 | | 2D Structure |  |
Record No:879
|
| DB_ACCESS_NUMBER | PPIM1974 | | CID | 45267265 | | CHEMBL_ID | CHEMBL560651 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 718.92 | | XLogP3-AA | 5.3 | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 11 | | Rotatable Bond Count | 9 | | Complexity | 1410 | | Topological Polar Surface Area (A^2) | 158 | | Heavy Atom Count | 51 | | Defined Atom Stereocenter Count | 16 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 400 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19572612 | | Protein-Protein Interaction Modulator SVM score | 1.137223 | | Predicted Log 10(IC50) values | 4.500835 | | 2D Structure |  |
Record No:880
|
| DB_ACCESS_NUMBER | PPIM1975 | | CID | 25267800 | | CHEMBL_ID | CHEMBL561351 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 378.38 | | XLogP3-AA | 4.6 | | Hydrogen Bond Donor Count | 6 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 1 | | Complexity | 509 | | Topological Polar Surface Area (A^2) | 121 | | Heavy Atom Count | 28 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19555126 | | Protein-Protein Interaction Modulator SVM score | 1.0404272 | | Predicted Log 10(IC50) values | 4.8356682 | | 2D Structure |  |
Record No:881
|
| DB_ACCESS_NUMBER | PPIM1976 | | CID | 25069371 | | CHEMBL_ID | CHEMBL561602 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 441.48 | | XLogP3-AA | 3.9 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 10 | | Complexity | 682 | | Topological Polar Surface Area (A^2) | 106 | | Heavy Atom Count | 32 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1200 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19743858 | | Protein-Protein Interaction Modulator SVM score | 0.99927392 | | Predicted Log 10(IC50) values | 4.8954425 | | 2D Structure |  |
Record No:882
|
| DB_ACCESS_NUMBER | PPIM1977 | | CID | 44191814 | | CHEMBL_ID | CHEMBL561820 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 542.67 | | XLogP3-AA | 9.6 | | Hydrogen Bond Donor Count | 6 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 5 | | Complexity | 772 | | Topological Polar Surface Area (A^2) | 121 | | Heavy Atom Count | 40 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19555126 | | Protein-Protein Interaction Modulator SVM score | 1.0186518 | | Predicted Log 10(IC50) values | 4.6188912 | | 2D Structure |  |
Record No:883
|
| DB_ACCESS_NUMBER | PPIM1978 | | CID | 44191366 | | CHEMBL_ID | CHEMBL564558 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 490.59 | | XLogP3-AA | 7.8 | | Hydrogen Bond Donor Count | 6 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 5 | | Complexity | 668 | | Topological Polar Surface Area (A^2) | 121 | | Heavy Atom Count | 36 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 19555126 | | Protein-Protein Interaction Modulator SVM score | 1.5137568 | | Predicted Log 10(IC50) values | 4.8775003 | | 2D Structure |  |
Record No:884
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| DB_ACCESS_NUMBER | PPIM1979 | | CID | 11500877 | | CHEMBL_ID | CHEMBL595134 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 331.39 | | XLogP3-AA | 3 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 4 | | Rotatable Bond Count | 1 | | Complexity | 697 | | Topological Polar Surface Area (A^2) | 81.8 | | Heavy Atom Count | 24 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 35 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 21235240 | | Protein-Protein Interaction Modulator SVM score | 0.29743159 | | Predicted Log 10(IC50) values | 5.0206854 | | 2D Structure |  |
Record No:885
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| DB_ACCESS_NUMBER | PPIM1980 | | CID | 44634480 | | CHEMBL_ID | CHEMBL596599 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 506.59 | | XLogP3-AA | 5.1 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 8 | | Complexity | 816 | | Topological Polar Surface Area (A^2) | 146 | | Heavy Atom Count | 35 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20158203 | | Protein-Protein Interaction Modulator SVM score | 0.99929476 | | Predicted Log 10(IC50) values | 4.8190289 | | 2D Structure |  |
Record No:886
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| DB_ACCESS_NUMBER | PPIM1981 | | CID | 2729000 | | CHEMBL_ID | CHEMBL602758 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 332.31 | | XLogP3-AA | 2.4 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 2 | | Complexity | 674 | | Topological Polar Surface Area (A^2) | 91.6 | | Heavy Atom Count | 25 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 5100 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 23220642 | | Protein-Protein Interaction Modulator SVM score | 0.056022812 | | Predicted Log 10(IC50) values | 5.0402021 | | 2D Structure |  |
Record No:887
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| DB_ACCESS_NUMBER | PPIM1982 | | CID | 45140016 | | CHEMBL_ID | CHEMBL605114 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 506.59 | | XLogP3-AA | 5.1 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 8 | | Complexity | 816 | | Topological Polar Surface Area (A^2) | 146 | | Heavy Atom Count | 35 | | Defined Atom Stereocenter Count | 1 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 20158203 | | Protein-Protein Interaction Modulator SVM score | 0.99929476 | | Predicted Log 10(IC50) values | 4.8190289 | | 2D Structure |  |
Record No:888
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| DB_ACCESS_NUMBER | PPIM1983 | | CID | 21144827 | | CHEMBL_ID | CHEMBL609717 | | NSC_ID | NSC340011 | | PDB_CODE | | | Molecular Weight (g/mol) | 370.78 | | XLogP3-AA | | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 2 | | Complexity | 496 | | Topological Polar Surface Area (A^2) | 68.4 | | Heavy Atom Count | 26 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 2 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 11728179 | | Protein-Protein Interaction Modulator SVM score | 0.71557425 | | Predicted Log 10(IC50) values | 5.0000345 | | 2D Structure |  |
Record No:889
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| DB_ACCESS_NUMBER | PPIM1984 | | CID | 5281571 | | CHEMBL_ID | CHEMBL66953 | | NSC_ID | NSC35676 | | PDB_CODE | | | Molecular Weight (g/mol) | 220.18 | | XLogP3-AA | 0.5 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 5 | | Rotatable Bond Count | 0 | | Complexity | 529 | | Topological Polar Surface Area (A^2) | 98 | | Heavy Atom Count | 16 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 2100 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 13678404 | | Protein-Protein Interaction Modulator SVM score | -0.94731918 | | Predicted Log 10(IC50) values | 5.4326884 | | 2D Structure |  |
Record No:890
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| DB_ACCESS_NUMBER | PPIM1985 | | CID | 3503 | | CHEMBL_ID | Gossypol | | NSC_ID | NSC56817 | | PDB_CODE | | | Molecular Weight (g/mol) | 518.56 | | XLogP3-AA | 6.9 | | Hydrogen Bond Donor Count | 6 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 5 | | Complexity | 780 | | Topological Polar Surface Area (A^2) | 156 | | Heavy Atom Count | 38 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 170 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (FDA approved clinically passed drug) | | Off Targets | YWHAZ, yopH, YES1, WEE1, vif, VDR, VCP, USP2, Txnrd1, TSHR | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17209525 | | Protein-Protein Interaction Modulator SVM score | 1.0902297 | | Predicted Log 10(IC50) values | 4.8241191 | | 2D Structure | |
Record No:891
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| DB_ACCESS_NUMBER | PPIM1986 | | CID | 3549 | | CHEMBL_ID | HA14-1 | | NSC_ID | NSC720569 | | PDB_CODE | | | Molecular Weight (g/mol) | 409.23 | | XLogP3-AA | 3 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 7 | | Rotatable Bond Count | 7 | | Complexity | 611 | | Topological Polar Surface Area (A^2) | 112 | | Heavy Atom Count | 25 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | VDR, THRB, TDP1, Rorc | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 10860979 | | Protein-Protein Interaction Modulator SVM score | 0.70565153 | | Predicted Log 10(IC50) values | 4.9659032 | | 2D Structure |  |
Record No:892
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| DB_ACCESS_NUMBER | PPIM1987 | | CID | 134385 | | CHEMBL_ID | JMC44_10 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 291.43 | | XLogP3-AA | 4.4 | | Hydrogen Bond Donor Count | 0 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 7 | | Complexity | 291 | | Topological Polar Surface Area (A^2) | 21.7 | | Heavy Atom Count | 21 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 11728179 | | Protein-Protein Interaction Modulator SVM score | -1.0390625 | | Predicted Log 10(IC50) values | 5.1056931 | | 2D Structure |  |
Record No:893
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| DB_ACCESS_NUMBER | PPIM1988 | | CID | 4369509 | | CHEMBL_ID | CHEMBL371861 | | NSC_ID | | | PDB_CODE | N3B | | Molecular Weight (g/mol) | 551.60 | | XLogP3-AA | 6.6 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 8 | | Rotatable Bond Count | 9 | | Complexity | 874 | | Topological Polar Surface Area (A^2) | 155 | | Heavy Atom Count | 38 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 1000 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Yes (useful for the treatment of cancer) | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 15902208 | | Protein-Protein Interaction Modulator SVM score | 1.1049252 | | Predicted Log 10(IC50) values | 4.8347938 | | 2D Structure | |
Record No:894
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| DB_ACCESS_NUMBER | PPIM1989 | | CID | 4369510 | | CHEMBL_ID | CHEMBL1230221 | | NSC_ID | | | PDB_CODE | 43B | | Molecular Weight (g/mol) | 694.83 | | XLogP3-AA | 9.2 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 9 | | Rotatable Bond Count | 12 | | Complexity | 1150 | | Topological Polar Surface Area (A^2) | 196 | | Heavy Atom Count | 48 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17256834 | | Protein-Protein Interaction Modulator SVM score | 0.75939563 | | Predicted Log 10(IC50) values | 4.3850015 | | 2D Structure |  |
Record No:895
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| DB_ACCESS_NUMBER | PPIM1990 | | CID | 2782689 | | CHEMBL_ID | CHEMBL106708 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 216.21 | | XLogP3-AA | 3.7 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 3 | | Rotatable Bond Count | 2 | | Complexity | 238 | | Topological Polar Surface Area (A^2) | 37.3 | | Heavy Atom Count | 16 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 15902208 | | Protein-Protein Interaction Modulator SVM score | -0.16191231 | | Predicted Log 10(IC50) values | 5.3771149 | | 2D Structure | |
Record No:896
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| DB_ACCESS_NUMBER | PPIM1991 | | CID | 68258 | | CHEMBL_ID | CHEMBL449132 | | NSC_ID | NSC28822 | | PDB_CODE | | | Molecular Weight (g/mol) | 148.20 | | XLogP3-AA | 2.9 | | Hydrogen Bond Donor Count | 1 | | Hydrogen Bond Acceptor Count | 1 | | Rotatable Bond Count | 0 | | Complexity | 133 | | Topological Polar Surface Area (A^2) | 20.2 | | Heavy Atom Count | 11 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 1 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | Useful in treatment of cancer | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 15902208 | | Protein-Protein Interaction Modulator SVM score | -0.33264727 | | Predicted Log 10(IC50) values | 5.3159773 | | 2D Structure | |
Record No:897
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| DB_ACCESS_NUMBER | PPIM1992 | | CID | 16681698 | | CHEMBL_ID | CHEMBL2107358 | | NSC_ID | NSC729280 | | PDB_CODE | | | Molecular Weight (g/mol) | 413.49 | | XLogP3-AA | | | Hydrogen Bond Donor Count | 3 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 2 | | Complexity | 869 | | Topological Polar Surface Area (A^2) | 112 | | Heavy Atom Count | 29 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 2 | | Covalently-Bonded Unit Count | 2 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | FDA approved clinically passed drug | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17209525 | | Protein-Protein Interaction Modulator SVM score | -0.15689947 | | Predicted Log 10(IC50) values | 4.6967935 | | 2D Structure |  |
Record No:898
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| DB_ACCESS_NUMBER | PPIM1993 | | CID | 11455910 | | CHEMBL_ID | CHEMBL217354 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 573.70 | | XLogP3-AA | 7.8 | | Hydrogen Bond Donor Count | 4 | | Hydrogen Bond Acceptor Count | 6 | | Rotatable Bond Count | 8 | | Complexity | 963 | | Topological Polar Surface Area (A^2) | 132 | | Heavy Atom Count | 41 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | 2.602 | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 17034116 | | Protein-Protein Interaction Modulator SVM score | 1.0591943 | | Predicted Log 10(IC50) values | 4.9034592 | | 2D Structure | |
Record No:899
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| DB_ACCESS_NUMBER | PPIM1994 | | CID | 44448452 | | CHEMBL_ID | CHEMBL255690 | | NSC_ID | | | PDB_CODE | | | Molecular Weight (g/mol) | 511.56 | | XLogP3-AA | 5 | | Hydrogen Bond Donor Count | 2 | | Hydrogen Bond Acceptor Count | 10 | | Rotatable Bond Count | 10 | | Complexity | 806 | | Topological Polar Surface Area (A^2) | 177 | | Heavy Atom Count | 35 | | Defined Atom Stereocenter Count | 0 | | Defined Bond Stereocenter Count | 0 | | Covalently-Bonded Unit Count | 1 | | Experimentally verified IC50 values (nM) | | | Target Protein-protein Interaction complex | Bcl2/Bak | | Clinical Application | No | | Off Targets | | | Protein-Protein Interaction Type | Orthosteric | | Protein-Protein Interaction Modulator Type | Experimentally Verified or reviewed | | PUBMED_ID | 15520201 | | Protein-Protein Interaction Modulator SVM score | 1.0784838 | | Predicted Log 10(IC50) values | 4.9229107 | | 2D Structure |  |
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