Ligand |
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| Ligand Name: (2S)-2-amino-N-[(1R,2R)-1-cyano-2-{4'-[(4-methylpiperazin-1-yl)sulfonyl]-[1,1'-biphenyl]-4-yl}cyclopropyl]-3-(thiophen-2-yl)propanamide | ||
| Canonical SMILES: c1ccsc1C[C@H](N)C(=O)N[C@]2(C#N)C[C@@H]2c3ccc(cc3)-c4ccc(cc4)S(=O)(=O)N5CCN(C)CC5 | ||
| Standard InChI: InChI=1S/C28H31N5O3S2/c1-32-12-14-33(15-13-32)38(35,36)24-10-8-21(9-11-24)20-4-6-22(7-5-20)25-18-28(25,19-29)31-27(34)26(30)17-23-3-2-16-37-23/h2-11,16,25-26H,12-15,17-18,30H2,1H3,(H,31,34)/t25-,26+,28+/m1/s1 | ||
| HET Code: HB5 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C28H31N5O3S2 | Mol. Weight: 549.1868 | logP: 2.78708 |
| HBD: 2 | HBA: 7 | |
| #Rotatable Bonds: 8 | TPSA: 119.53 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 234 | B | 16.57 | 11.69 | Nitrile |  |
Binding Affinity |
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