Ligand |
||
 | ||
| Ligand Name: VX-765 | ||
| Canonical SMILES: CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)(C)C)NC(=O)c3ccc(N)c(Cl)c3 | ||
| Standard InChI: InChI=1S/C24H33ClN4O6/c1-5-34-23-16(12-18(30)35-23)27-21(32)17-7-6-10-29(17)22(33)19(24(2,3)4)28-20(31)13-8-9-15(26)14(25)11-13/h8-9,11,16-17,19,23H,5-7,10,12,26H2,1-4H3,(H,27,32)(H,28,31)/t16-,17-,19+,23+/m0/s1 | ||
| HET Code: P7S | PubChem: 11398092 | |
| DrugBank: - | ChEMBL: CHEMBL2107819 | |
| Molecular Formula: C24H33ClN4O6 | Mol. Weight: 508.20886 | logP: 1.852 |
| HBD: 3 | HBA: 7 | |
| #Rotatable Bonds: 7 | TPSA: 140.06 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Lactone Addition | CYS 285 | A | 33.25 | - | Gamma-Lactone |  |
Binding Affinity |
||
- |