Ligand |
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| Ligand Name: (2S,4R)-4-(2-chlorobenzenesulfonyl)-N-(1-cyanocyclopropyl)-1-{1-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl}pyrrolidine-2-carboxamide | ||
| Canonical SMILES: FC(F)(F)c1ccc(cc1)C2(CC2)C(=O)N3C[C@@H](C[C@H]3C(=O)NC4(C#N)CC4)S(=O)(=O)c5ccccc5Cl | ||
| Standard InChI: InChI=1S/C26H23ClF3N3O4S/c27-19-3-1-2-4-21(19)38(36,37)18-13-20(22(34)32-24(15-31)9-10-24)33(14-18)23(35)25(11-12-25)16-5-7-17(8-6-16)26(28,29)30/h1-8,18,20H,9-14H2,(H,32,34)/t18-,20+/m1/s1 | ||
| HET Code: YJ9 | PubChem: 51031603 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C26H23ClF3N3O4S | Mol. Weight: 565.105 | logP: 4.00618 |
| HBD: 1 | HBA: 5 | |
| #Rotatable Bonds: 6 | TPSA: 107.34 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 25 | A | 17.91 | 12.55 | Nitrile |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 95 nM |