Ligand |
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| Ligand Name: N-(1-CYANOCYCLOPROPYL)-3-({[(2S)-5-OXOPYRROLIDIN-2-YL]METHYL}SULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETH YL]-L-ALANINAMIDE | ||
| Canonical SMILES: Fc1ccc(cc1)[C@@H](C(F)(F)F)N[C@H](C(=O)NC2(C#N)CC2)CS(=O)(=O)C[C@@H]3CCC(=O)N3 | ||
| Standard InChI: InChI=1S/C20H22F4N4O4S/c21-13-3-1-12(2-4-13)17(20(22,23)24)27-15(18(30)28-19(11-25)7-8-19)10-33(31,32)9-14-5-6-16(29)26-14/h1-4,14-15,17,27H,5-10H2,(H,26,29)(H,28,30)/t14-,15-,17-/m0/s1 | ||
| HET Code: CRJ | PubChem: 11840933 | |
| DrugBank: DB07587 | ChEMBL: CHEMBL1231927 | |
| Molecular Formula: C20H22F4N4O4S | Mol. Weight: 490.1298 | logP: 1.25308 |
| HBD: 3 | HBA: 6 | |
| #Rotatable Bonds: 9 | TPSA: 128.16 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 25 | B | 16.59 | 10.73 | Nitrile |  |
Binding Affinity |
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