Ligand |
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| Ligand Name: 1-{4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}prop-2-en-1-one | ||
| Canonical SMILES: c1n[nH]c(c12)ccc(C)c2-c(c3F)c(Cl)cc(c34)c(ncn4)N5CCN(CC5)C(=O)C=C | ||
| Standard InChI: InChI=1S/C23H20ClFN6O/c1-3-18(32)30-6-8-31(9-7-30)23-14-10-16(24)20(21(25)22(14)26-12-27-23)19-13(2)4-5-17-15(19)11-28-29-17/h3-5,10-12H,1,6-9H2,2H3,(H,28,29) | ||
| HET Code: 8YD | PubChem: 118010646 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C23H20ClFN6O | Mol. Weight: 450.13712 | logP: 4.10862 |
| HBD: 1 | HBA: 5 | |
| #Rotatable Bonds: 3 | TPSA: 78.01 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 12 | A | 111.34 | 10.41 | Vinyl Carbonyl |  |
Binding Affinity |
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