Ligand |
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| Ligand Name: (2S,4S)-N-[(1S)-1-cyano-2-{4'-cyano-[1,1'-biphenyl]-4-yl}ethyl]-4-(methylsulfanyl)pyrrolidine-2-carboxamide | ||
| Canonical SMILES: CS[C@@H]1CN[C@@H](C1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccc(cc1)C#N)C#N | ||
| Standard InChI: InChI=1S/C22H22N4OS/c1-28-20-11-21(25-14-20)22(27)26-19(13-24)10-15-2-6-17(7-3-15)18-8-4-16(12-23)5-9-18/h2-9,19-21,25H,10-11,14H2,1H3,(H,26,27)/t19-,20-,21-/m0/s1 | ||
| HET Code: KAQ | PubChem: 155543410 | |
| DrugBank: - | ChEMBL: CHEMBL4561264 | |
| Molecular Formula: C22H22N4OS | Mol. Weight: 390.15143 | logP: 2.86966 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 6 | 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 | 16.58 | 10.0 | Nitrile |  |
Binding Affinity |
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