Ligand |
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| Ligand Name: (2S,4R)-4-(2-chlorobenzenesulfonyl)-N-(1-cyanocyclopropyl)-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide | ||
| Canonical SMILES: Clc1ccccc1S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C2)C(=O)C4(CC4)c5ccc(I)cc5 | ||
| Standard InChI: InChI=1S/C25H23ClIN3O4S/c26-19-3-1-2-4-21(19)35(33,34)18-13-20(22(31)29-24(15-28)9-10-24)30(14-18)23(32)25(11-12-25)16-5-7-17(27)8-6-16/h1-8,18,20H,9-14H2,(H,29,31)/t18-,20+/m1/s1 | ||
| HET Code: YJ8 | PubChem: 51031601 | |
| DrugBank: - | ChEMBL: CHEMBL2335181 | |
| Molecular Formula: C25H23ClIN3O4S | Mol. Weight: 623.0143 | logP: 3.59198 |
| 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 | 17.65 | 12.99 | Nitrile |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 6.5 nM |