Ligand |
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| Ligand Name: N-(4-{[3-(3,5-dimethoxyphenyl)-7-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidin-1-yl]methyl}phenyl)prop-2-enamide | ||
| Canonical SMILES: COc1cc(OC)cc(c1)N1Cc2cnc(Nc3ccc(cc3)N3CCN(C)CC3)nc2N(Cc2ccc(NC(=O)C=C)cc2)C1=O | ||
| Standard InChI: InChI=1S/C35H38N8O4/c1-5-32(44)37-26-8-6-24(7-9-26)22-43-33-25(23-42(35(43)45)29-18-30(46-3)20-31(19-29)47-4)21-36-34(39-33)38-27-10-12-28(13-11-27)41-16-14-40(2)15-17-41/h5-13,18-21H,1,14-17,22-23H2,2-4H3,(H,37,44)(H,36,38,39) | ||
| HET Code: 37O | PubChem: 91825767 | |
| DrugBank: - | ChEMBL: CHEMBL4065323 | |
| Molecular Formula: C35H38N8O4 | Mol. Weight: 634.3016 | logP: 5.2605 |
| HBD: 2 | HBA: 9 | |
| #Rotatable Bonds: 10 | TPSA: 115.4 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 482 | A | 101.81 | 9.67 | Vinyl Carbonyl |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 482 nM |