Ligand |
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| Ligand Name: (5aS,6S,9aR)-2-benzoyl-6-methyl-7-oxo-9a-phenyl-2H,4H,5H,5aH,6H,7H,9aH-cyclohexa[g]indazole-8-carbonitrile | ||
| Canonical SMILES: c1ccccc1[C@@]23[C@H]([C@H](C)C(=O)C(=C2)C#N)CCc4c3nn(c4)C(=O)c5ccccc5 | ||
| Standard InChI: InChI=1S/C26H21N3O2/c1-17-22-13-12-19-16-29(25(31)18-8-4-2-5-9-18)28-24(19)26(22,14-20(15-27)23(17)30)21-10-6-3-7-11-21/h2-11,14,16-17,22H,12-13H2,1H3/t17-,22-,26+/m0/s1 | ||
| HET Code: DWJ | PubChem: 118291499 | |
| DrugBank: - | ChEMBL: CHEMBL4540440 | |
| Molecular Formula: C26H21N3O2 | Mol. Weight: 407.1634 | logP: 4.08888 |
| HBD: 0 | HBA: 5 | |
| #Rotatable Bonds: 2 | TPSA: 75.75 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | HIS 315 | A | 43.13 | 2.88 | Alpha-Cyanovinyl Carbonyl |  |
Binding Affinity |
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