Ligand |
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| Ligand Name: (1R,2R)-N-[(1E,3S)-1-(benzenesulfonyl)hept-1-en-3-yl]-2-(4-chlorobenzoyl)cyclohexane-1-carboxamide | ||
| Canonical SMILES: c1ccccc1S(=O)(=O)/C=C/[C@H](CCCC)NC(=O)[C@@H]2CCCC[C@H]2C(=O)c3ccc(Cl)cc3 | ||
| Standard InChI: InChI=1S/C27H32ClNO4S/c1-2-3-9-22(18-19-34(32,33)23-10-5-4-6-11-23)29-27(31)25-13-8-7-12-24(25)26(30)20-14-16-21(28)17-15-20/h4-6,10-11,14-19,22,24-25H,2-3,7-9,12-13H2,1H3,(H,29,31)/b19-18+/t22-,24+,25+/m0/s1 | ||
| HET Code: 25B | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C27H32ClNO4S | Mol. Weight: 501.17407 | logP: 5.9917 |
| HBD: 1 | HBA: 4 | |
| #Rotatable Bonds: 10 | TPSA: 80.31 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 25 | A | 16.27 | 13.8 | Vinyl Sulfonyl |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 100 nM |