Ligand |
||
 | ||
| Ligand Name: (2S,4R)-4-[2-chloro-4-(4-ethylpiperazin-1-yl)benzenesulfonyl]-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide | ||
| Canonical SMILES: CCN1CCN(CC1)c1ccc(c(Cl)c1)S(=O)(=O)[C@@H]1C[C@H](N(C1)C(=O)C1(CC1)C(F)(F)F)C(=O)NC1(CC1)C#N | ||
| Standard InChI: InChI=1S/C26H31ClF3N5O4S/c1-2-33-9-11-34(12-10-33)17-3-4-21(19(27)13-17)40(38,39)18-14-20(22(36)32-24(16-31)5-6-24)35(15-18)23(37)25(7-8-25)26(28,29)30/h3-4,13,18,20H,2,5-12,14-15H2,1H3,(H,32,36)/t18-,20+/m1/s1 | ||
| HET Code: JG7 | PubChem: 59543479 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C26H31ClF3N5O4S | Mol. Weight: 601.17377 | logP: 2.73998 |
| HBD: 1 | HBA: 7 | |
| #Rotatable Bonds: 7 | TPSA: 113.82 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 147 | B | 14.32 | 13.07 | Nitrile |  |
Binding Affinity |
||
- |