Ligand |
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| Ligand Name: (2S,4S)-N-[(1S)-1-cyano-2-{4'-cyano-[1,1'-biphenyl]-4-yl}ethyl]-4-fluoropyrrolidine-2-carboxamide | ||
| Canonical SMILES: F[C@@H]1CN[C@@H](C1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccc(cc1)C#N)C#N | ||
| Standard InChI: InChI=1S/C21H19FN4O/c22-18-10-20(25-13-18)21(27)26-19(12-24)9-14-1-5-16(6-2-14)17-7-3-15(11-23)4-8-17/h1-8,18-20,25H,9-10,13H2,(H,26,27)/t18-,19-,20-/m0/s1 | ||
| HET Code: KA8 | PubChem: 155565392 | |
| DrugBank: - | ChEMBL: CHEMBL4579467 | |
| Molecular Formula: C21H19FN4O | Mol. Weight: 362.1543 | logP: 2.47616 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 5 | TPSA: 88.71 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 234 | B | 16.97 | 10.84 | Nitrile |  |
Binding Affinity |
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