Ligand |
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| Ligand Name: VX | ||
| Canonical SMILES: CCO[P@](C)(=O)SCCN(C(C)C)C(C)C | ||
| Standard InChI: InChI=1S/C11H26NO2PS/c1-7-14-15(6,13)16-9-8-12(10(2)3)11(4)5/h10-11H,7-9H2,1-6H3/t15-/m0/s1 | ||
| HET Code: VX | PubChem: 13476757 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C11H26NO2PS | Mol. Weight: 267.14218 | logP: 3.6978 |
| HBD: 0 | HBA: 4 | |
| #Rotatable Bonds: 8 | TPSA: 29.54 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Phosphorylation | SER 203 | B | 8.5 | - | Phosphorothioate |  |
Binding Affinity |
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- |