Ligand |
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| Ligand Name: 3-{[6-chloro-7-(2-fluorophenyl)-4-[4-(prop-2-enoyl)piperazin-1-yl]quinazolin-2-yl]amino}-N,N-dimethylpropanamide | ||
| Canonical SMILES: CN(C)C(=O)CCNc1nc(N2CCN(CC2)C(=O)C=C)c2cc(Cl)c(cc2n1)-c1ccccc1F | ||
| Standard InChI: InChI=1S/C26H28ClFN6O2/c1-4-23(35)33-11-13-34(14-12-33)25-19-15-20(27)18(17-7-5-6-8-21(17)28)16-22(19)30-26(31-25)29-10-9-24(36)32(2)3/h4-8,15-16H,1,9-14H2,2-3H3,(H,29,30,31) | ||
| HET Code: 91D | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C26H28ClFN6O2 | Mol. Weight: 510.19464 | logP: 3.8141 |
| HBD: 1 | HBA: 6 | |
| #Rotatable Bonds: 7 | TPSA: 81.67 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 12 | A | 98.88 | 10.21 | Vinyl Carbonyl |  |
Binding Affinity |
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