Ligand |
||
 | ||
| Ligand Name: (2S,4R)-N-(1-cyanocyclopropyl)-1-[1-(4-fluorophenyl)cyclopropanecarbonyl]-4-(2-methylbenzenesulfonyl)pyrrolidine-2-carboxamide | ||
| Canonical SMILES: Cc1ccccc1S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C2)C(=O)C4(CC4)c5ccc(F)cc5 | ||
| Standard InChI: InChI=1S/C26H26FN3O4S/c1-17-4-2-3-5-22(17)35(33,34)20-14-21(23(31)29-25(16-28)10-11-25)30(15-20)24(32)26(12-13-26)18-6-8-19(27)9-7-18/h2-9,20-21H,10-15H2,1H3,(H,29,31)/t20-,21+/m1/s1 | ||
| HET Code: DJT | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C26H26FN3O4S | Mol. Weight: 495.1628 | logP: 2.7815 |
| 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 | 18.77 | 12.93 | Nitrile |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 340 nM |