Ligand |
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| Ligand Name: (2S,4R)-N-[(1S)-2-{[1,1'-biphenyl]-4-yl}-1-cyanoethyl]-4-hydroxypyrrolidine-2-carboxamide | ||
| Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C#N | ||
| Standard InChI: InChI=1S/C20H21N3O2/c21-12-17(23-20(25)19-11-18(24)13-22-19)10-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,17-19,22,24H,10-11,13H2,(H,23,25)/t17-,18+,19-/m0/s1 | ||
| HET Code: K9Q | PubChem: 42641779 | |
| DrugBank: - | ChEMBL: CHEMBL4538307 | |
| Molecular Formula: C20H21N3O2 | Mol. Weight: 335.1634 | logP: 1.62728 |
| HBD: 3 | HBA: 4 | |
| #Rotatable Bonds: 5 | TPSA: 85.15 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 234 | E | 16.71 | 10.51 | Nitrile |  |
Binding Affinity |
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