Ligand |
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| Ligand Name: 1-{4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-phenylphthalazin-1-yl]piperazin-1-yl}prop-2-en-1-one | ||
| Canonical SMILES: Oc1cccc(F)c1-c(c(Cl)c2)cc(c23)c(-c4ccccc4)nnc3N5CCN(CC5)C(=O)C=C | ||
| Standard InChI: InChI=1S/C27H22ClFN4O2/c1-2-24(35)32-11-13-33(14-12-32)27-19-16-21(28)20(25-22(29)9-6-10-23(25)34)15-18(19)26(30-31-27)17-7-4-3-5-8-17/h2-10,15-16,34H,1,11-14H2 | ||
| HET Code: OJ1 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C27H22ClFN4O2 | Mol. Weight: 488.14154 | logP: 5.2965 |
| HBD: 1 | HBA: 5 | |
| #Rotatable Bonds: 4 | TPSA: 69.56 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 12 | A | 107.2 | 9.97 | Vinyl Carbonyl |  |
Binding Affinity |
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