Ligand |
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| Ligand Name: (6aS,7S,10aR)-7,10a-dimethyl-8-oxo-2-(phenylamino)-5H,6H,6aH,7H,8H,10aH-cyclohexa[h]quinazoline-9-carbonitrile | ||
| Canonical SMILES: N#CC(=C1)C(=O)[C@@H](C)[C@@H]([C@]12C)CCc3c2nc(nc3)Nc4ccccc4 | ||
| Standard InChI: InChI=1S/C21H20N4O/c1-13-17-9-8-14-12-23-20(24-16-6-4-3-5-7-16)25-19(14)21(17,2)10-15(11-22)18(13)26/h3-7,10,12-13,17H,8-9H2,1-2H3,(H,23,24,25)/t13-,17-,21-/m0/s1 | ||
| HET Code: DWP | PubChem: 155549401 | |
| DrugBank: - | ChEMBL: CHEMBL4548727 | |
| Molecular Formula: C21H20N4O | Mol. Weight: 344.1637 | logP: 3.70908 |
| HBD: 1 | HBA: 5 | |
| #Rotatable Bonds: 2 | TPSA: 78.67 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | HIS 315 | A | 31.4 | 1.89 | Alpha-Cyanovinyl Carbonyl |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 410 nM |