Ligand |
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| Ligand Name: 3-[(6aS,7S,10aR)-9-cyano-7-methyl-8-oxo-2-(phenylamino)-5H,6H,6aH,7H,8H,10aH-cyclohexa[h]quinazolin-10a-yl]benzoic acid | ||
| Canonical SMILES: C[C@H]1[C@@H]2CCc3cnc(Nc4ccccc4)nc3[C@]2(C=C(C#N)C1=O)c1cccc(c1)C(O)=O | ||
| Standard InChI: InChI=1S/C27H22N4O3/c1-16-22-11-10-18-15-29-26(30-21-8-3-2-4-9-21)31-24(18)27(22,13-19(14-28)23(16)32)20-7-5-6-17(12-20)25(33)34/h2-9,12-13,15-16,22H,10-11H2,1H3,(H,33,34)(H,29,30,31)/t16-,22-,27+/m0/s1 | ||
| HET Code: DWS | PubChem: 134693804 | |
| DrugBank: - | ChEMBL: CHEMBL4593992 | |
| Molecular Formula: C27H22N4O3 | Mol. Weight: 450.1692 | logP: 4.43568 |
| HBD: 2 | HBA: 6 | |
| #Rotatable Bonds: 4 | TPSA: 115.97 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | HIS 315 | C | 35.24 | 1.33 | Alpha-Cyanovinyl Carbonyl |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 41 nM |