Ligand |
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| Ligand Name: boceprevir | ||
| Canonical SMILES: CC(C)(C)NC(=O)N[C@@H](C(C)(C)C)C(=O)N(C[C@@H]([C@@H]12)C2(C)C)[C@@H]1C(=O)N[C@@H](C(=O)C(=O)N)CC3CCC3 | ||
| Standard InChI: InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16+,17-,18-,20+/m0/s1 | ||
| HET Code: U5G | PubChem: 15604474 | |
| DrugBank: - | ChEMBL: CHEMBL3542272 | |
| Molecular Formula: C27H45N5O5 | Mol. Weight: 519.34204 | logP: 1.7112 |
| HBD: 4 | HBA: 5 | |
| #Rotatable Bonds: 8 | TPSA: 150.7 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 145 | A | 24.3 | 14.92 | Ketone |  |
Binding Affinity |
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