Ligand |
||
 | ||
| Ligand Name: Telaprevir | ||
| Canonical SMILES: C1CC1NC(=O)C(=O)[C@H](CCC)NC(=O)[C@H]([C@H]([C@H]23)CCC3)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)c5cnccn5 | ||
| Standard InChI: InChI=1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,27-,28-,30+/m0/s1 | ||
| HET Code: SV6 | PubChem: 3010818 | |
| DrugBank: DB05521 | ChEMBL: CHEMBL231813 | |
| Molecular Formula: C36H53N7O6 | Mol. Weight: 679.40576 | logP: 2.4459 |
| HBD: 4 | HBA: 8 | |
| #Rotatable Bonds: 13 | TPSA: 179.56 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 1139 | A | 23.19 | - | Ketone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 12.2 nM |