Ligand |
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| Ligand Name: (1R,2R)-N-(Cyanomethyl)-5,5-difluoro-[4'-(methylthio)-1,1'-biphenyl-2-yl]cyclohexanecarboxamide | ||
| Canonical SMILES: COc1ccc(cc1)S(=O)(=O)C[C@@H]2CCCC[C@H]2C(=O)NCC#N | ||
| Standard InChI: InChI=1S/C17H22N2O4S/c1-23-14-6-8-15(9-7-14)24(21,22)12-13-4-2-3-5-16(13)17(20)19-11-10-18/h6-9,13,16H,2-5,11-12H2,1H3,(H,19,20)/t13-,16+/m0/s1 | ||
| HET Code: NOQ | PubChem: 10308941 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C17H22N2O4S | Mol. Weight: 350.13004 | logP: 1.91508 |
| HBD: 1 | HBA: 5 | |
| #Rotatable Bonds: 6 | TPSA: 96.26 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 25 | A | 15.68 | 12.75 | Nitrile |  |
Binding Affinity |
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