Ligand |
||
 | ||
| Ligand Name: (2S,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)benzenesulfonyl]pyrrolidine-2-carboxamide | ||
| Canonical SMILES: FC(F)(F)c1ccccc1S(=O)(=O)[C@H]1CN[C@@H](C1)C(=O)NC1(CC1)C#N | ||
| Standard InChI: InChI=1S/C16H16F3N3O3S/c17-16(18,19)11-3-1-2-4-13(11)26(24,25)10-7-12(21-8-10)14(23)22-15(9-20)5-6-15/h1-4,10,12,21H,5-8H2,(H,22,23)/t10-,12+/m1/s1 | ||
| HET Code: MG2 | PubChem: 46946224 | |
| DrugBank: - | ChEMBL: CHEMBL3093932 | |
| Molecular Formula: C16H16F3N3O3S | Mol. Weight: 387.08646 | logP: 1.38198 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 4 | TPSA: 99.06 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 147 | A | 15.32 | 12.23 | Nitrile |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 6 nM |