Ligand |
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| Ligand Name: (2S,4R)-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)benzenesulfonyl]pyrrolidine-2-carboxamide | ||
| Canonical SMILES: C1CC1(C#N)NC(=O)[C@@H]2C[C@H](CN2C(=O)C3(C)CC3)S(=O)(=O)c4ccc(OCC(F)(F)F)cc4C(F)(F)F | ||
| Standard InChI: InChI=1S/C23H23F6N3O5S/c1-20(4-5-20)19(34)32-10-14(9-16(32)18(33)31-21(11-30)6-7-21)38(35,36)17-3-2-13(37-12-22(24,25)26)8-15(17)23(27,28)29/h2-3,8,14,16H,4-7,9-10,12H2,1H3,(H,31,33)/t14-,16+/m1/s1 | ||
| HET Code: 8PW | PubChem: 59543750 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C23H23F6N3O5S | Mol. Weight: 567.1263 | logP: 3.36218 |
| HBD: 1 | HBA: 6 | |
| #Rotatable Bonds: 7 | TPSA: 116.57 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 147 | A | 14.79 | 13.03 | Nitrile |  |
Binding Affinity |
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