Ligand |
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| Ligand Name: (2S)-N-[(1S)-1-cyano-2-{4'-cyano-[1,1'-biphenyl]-4-yl}ethyl]pyrrolidine-2-carboxamide | ||
| Canonical SMILES: O=C(N[C@@H](Cc1ccc(cc1)-c1ccc(cc1)C#N)C#N)[C@@H]1CCCN1 | ||
| Standard InChI: InChI=1S/C21H20N4O/c22-13-16-5-9-18(10-6-16)17-7-3-15(4-8-17)12-19(14-23)25-21(26)20-2-1-11-24-20/h3-10,19-20,24H,1-2,11-12H2,(H,25,26)/t19-,20-/m0/s1 | ||
| HET Code: K9W | PubChem: 155561515 | |
| DrugBank: - | ChEMBL: CHEMBL4570759 | |
| Molecular Formula: C21H20N4O | Mol. Weight: 344.1637 | logP: 2.52816 |
| 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 | 16.69 | 10.23 | Nitrile |  |
Binding Affinity |
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