Ligand |
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| Ligand Name: (2S,4S)-N-[(1S)-1-cyano-2-{4'-cyano-[1,1'-biphenyl]-4-yl}ethyl]-4-hydroxypyrrolidine-2-carboxamide | ||
| Canonical SMILES: O[C@@H]1CN[C@@H](C1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccc(cc1)C#N)C#N | ||
| Standard InChI: InChI=1S/C21H20N4O2/c22-11-15-3-7-17(8-4-15)16-5-1-14(2-6-16)9-18(12-23)25-21(27)20-10-19(26)13-24-20/h1-8,18-20,24,26H,9-10,13H2,(H,25,27)/t18-,19-,20-/m0/s1 | ||
| HET Code: K9Z | PubChem: 155538869 | |
| DrugBank: - | ChEMBL: CHEMBL4513306 | |
| Molecular Formula: C21H20N4O2 | Mol. Weight: 360.15863 | logP: 1.49896 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 5 | TPSA: 108.94 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 234 | B | 16.39 | 10.26 | Nitrile |  |
Binding Affinity |
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