Ligand |
||
 | ||
| Ligand Name: Phenyl Vinyl Sulfonyl | ||
| Canonical SMILES: C=CS(=O)(=O)c1ccccc1 | ||
| Standard InChI: InChI=1S/C8H8O2S/c1-2-11(9,10)8-6-4-3-5-7-8/h2-7H,1H2 | ||
| HET Code: PVS | PubChem: 79664 | |
| DrugBank: - | ChEMBL: CHEMBL165058 | |
| Molecular Formula: C8H8O2S | Mol. Weight: 168.0245 | logP: 1.6038 |
| HBD: 0 | HBA: 2 | |
| #Rotatable Bonds: 2 | TPSA: 34.14 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 403 | A | 1.84 | 12.38 | Vinyl Sulfonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 350000 nM |