Ligand |
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| Ligand Name: 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[4-(prop-2-enoyl)piperazin-1-yl]-1-[2-(propan-2-yl)phenyl]-1,2-dihydroquinazolin-2-one | ||
| Canonical SMILES: Fc1cccc(O)c1-c(c2)c(Cl)cc(c23)c(N4CCN(CC4)C(=O)C=C)nc(=O)n3-c5ccccc5C(C)C | ||
| Standard InChI: InChI=1S/C30H28ClFN4O3/c1-4-27(38)34-12-14-35(15-13-34)29-21-16-22(31)20(28-23(32)9-7-11-26(28)37)17-25(21)36(30(39)33-29)24-10-6-5-8-19(24)18(2)3/h4-11,16-18,37H,1,12-15H2,2-3H3 | ||
| HET Code: OHY | PubChem: 137297882 | |
| DrugBank: - | ChEMBL: CHEMBL4517656 | |
| Molecular Formula: C30H28ClFN4O3 | Mol. Weight: 546.1834 | logP: 5.5088 |
| HBD: 1 | HBA: 6 | |
| #Rotatable Bonds: 5 | TPSA: 78.67 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 12 | A | 106.36 | 10.5 | Vinyl Carbonyl |  |
Binding Affinity |
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