Ligand |
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| Ligand Name: N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide | ||
| Canonical SMILES: COc1cc(OC)c(Cl)c(NC(=O)N(CCCN2CCN(C)CC2)c2cc(Nc3ccccc3NC(=O)C=C)ncn2)c1Cl | ||
| Standard InChI: InChI=1S/C30H36Cl2N8O4/c1-5-26(41)36-21-10-7-6-9-20(21)35-24-18-25(34-19-33-24)40(12-8-11-39-15-13-38(2)14-16-39)30(42)37-29-27(31)22(43-3)17-23(44-4)28(29)32/h5-7,9-10,17-19H,1,8,11-16H2,2-4H3,(H,36,41)(H,37,42)(H,33,34,35) | ||
| HET Code: O21 | PubChem: 118029140 | |
| DrugBank: - | ChEMBL: CHEMBL3980461 | |
| Molecular Formula: C30H36Cl2N8O4 | Mol. Weight: 642.22363 | logP: 5.3447 |
| HBD: 3 | HBA: 9 | |
| #Rotatable Bonds: 12 | TPSA: 124.19 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 563 | A | 39.35 | 10.81 | Vinyl Carbonyl |  |
Binding Affinity |
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