Ligand |
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| Ligand Name: Narlaprevir | ||
| Canonical SMILES: C1CC1NC(=O)C(=O)[C@H](CCCC)NC(=O)[C@H]([C@H]([C@H]23)C3(C)C)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC4(CS(=O)(=O)C(C)(C)C)CCCCC4 | ||
| Standard InChI: InChI=1S/C36H61N5O7S/c1-10-11-15-24(27(42)30(44)37-22-16-17-22)38-29(43)26-25-23(35(25,8)9)20-41(26)31(45)28(33(2,3)4)39-32(46)40-36(18-13-12-14-19-36)21-49(47,48)34(5,6)7/h22-26,28H,10-21H2,1-9H3,(H,37,44)(H,38,43)(H2,39,40,46)/t23-,24-,25-,26-,28+/m0/s1 | ||
| HET Code: NNA | PubChem: 11857239 | |
| DrugBank: - | ChEMBL: CHEMBL1255891 | |
| Molecular Formula: C36H61N5O7S | Mol. Weight: 707.4292 | logP: 3.6222 |
| HBD: 4 | HBA: 7 | |
| #Rotatable Bonds: 13 | TPSA: 170.85 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 145 | A | 25.46 | 14.78 | Ketone |  |
Binding Affinity |
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