Ligand |
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| Ligand Name: (2S,4R)-4-(2-chlorobenzenesulfonyl)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide | ||
| Canonical SMILES: Clc1ccc(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/C25H23Cl2N3O4S/c26-17-7-5-16(6-8-17)25(11-12-25)23(32)30-14-18(35(33,34)21-4-2-1-3-19(21)27)13-20(30)22(31)29-24(15-28)9-10-24/h1-8,18,20H,9-14H2,(H,29,31)/t18-,20+/m1/s1 | ||
| HET Code: 424 | PubChem: 46945615 | |
| DrugBank: - | ChEMBL: CHEMBL2335179 | |
| Molecular Formula: C25H23Cl2N3O4S | Mol. Weight: 531.0786 | logP: 3.64078 |
| 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 | 19.08 | 11.76 | Nitrile |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 22 nM |