Ligand |
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| Ligand Name: (2S)-2-amino-N-[(1R,2R)-1-cyano-2-[4'-(trifluoromethyl)-[1,1'-biphenyl]-4-yl]cyclopropyl]butanamide | ||
| Canonical SMILES: CC[C@H](N)C(=O)N[C@@]1(C[C@@H]1c1ccc(cc1)-c1ccc(cc1)C(F)(F)F)C#N | ||
| Standard InChI: InChI=1S/C21H20F3N3O/c1-2-18(26)19(28)27-20(12-25)11-17(20)15-5-3-13(4-6-15)14-7-9-16(10-8-14)21(22,23)24/h3-10,17-18H,2,11,26H2,1H3,(H,27,28)/t17-,18+,20+/m1/s1 | ||
| HET Code: H9B | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C21H20F3N3O | Mol. Weight: 387.15585 | logP: 3.97558 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 5 | TPSA: 78.91 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 234 | B | 16.6 | 11.68 | Nitrile |  |
Binding Affinity |
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