Ligand |
||
 | ||
| Ligand Name: phenyl vinylsulfonate | ||
| Canonical SMILES: C=CS(=O)(=O)Oc1ccccc1 | ||
| Standard InChI: InChI=1S/C8H8O3S/c1-2-12(9,10)11-8-6-4-3-5-7-8/h2-7H,1H2 | ||
| HET Code: PSY | PubChem: 564920 | |
| DrugBank: DB08433 | ChEMBL: CHEMBL1235473 | |
| Molecular Formula: C8H8O3S | Mol. Weight: 184.01941 | logP: 1.5387 |
| HBD: 0 | HBA: 3 | |
| #Rotatable Bonds: 3 | TPSA: 43.37 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 403 | A | 2.1 | 12.09 | Vinyl Sulfonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 290000 nM |