Ligand |
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| Ligand Name: (2S,4R)-4-(2-chlorobenzenesulfonyl)-N-(1-cyanocyclopropyl)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide | ||
| Canonical SMILES: Cc1ccc(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/C26H26ClN3O4S/c1-17-6-8-18(9-7-17)26(12-13-26)24(32)30-15-19(35(33,34)22-5-3-2-4-20(22)27)14-21(30)23(31)29-25(16-28)10-11-25/h2-9,19,21H,10-15H2,1H3,(H,29,31)/t19-,21+/m1/s1 | ||
| HET Code: XU5 | PubChem: 51033210 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C26H26ClN3O4S | Mol. Weight: 511.13324 | logP: 3.2958 |
| 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 | 17.52 | 13.18 | Nitrile |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 130 nM |