Ligand |
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| Ligand Name: BAY 11-7082 | ||
| Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)/C=C/C#N | ||
| Standard InChI: InChI=1S/C10H9NO2S/c1-9-3-5-10(6-4-9)14(12,13)8-2-7-11/h2-6,8H,1H3/b8-2+ | ||
| HET Code: BY1 | PubChem: 5353431 | |
| DrugBank: - | ChEMBL: CHEMBL403183 | |
| Molecular Formula: C10H9NO2S | Mol. Weight: 207.0354 | logP: 1.806 |
| HBD: 0 | HBA: 3 | |
| #Rotatable Bonds: 2 | TPSA: 57.93 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 87 | B | 43.4 | 10.71 | Beta-Sulfonylvinyl Nitrile |  |
Binding Affinity |
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