Ligand |
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| Ligand Name: (2S,4R)-4-(2-chlorobenzenesulfonyl)-1-[1-(5-chlorothiophen-2-yl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide | ||
| Canonical SMILES: Clc1ccc(s1)C2(CC2)C(=O)N3C[C@@H](C[C@H]3C(=O)NC4(C#N)CC4)S(=O)(=O)c5ccccc5Cl | ||
| Standard InChI: InChI=1S/C23H21Cl2N3O4S2/c24-15-3-1-2-4-17(15)34(31,32)14-11-16(20(29)27-22(13-26)7-8-22)28(12-14)21(30)23(9-10-23)18-5-6-19(25)33-18/h1-6,14,16H,7-12H2,(H,27,29)/t14-,16+/m1/s1 | ||
| HET Code: XU3 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C23H21Cl2N3O4S2 | Mol. Weight: 537.03503 | logP: 3.70228 |
| HBD: 1 | HBA: 6 | |
| #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 | 18.37 | 13.55 | Nitrile |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 160 nM |