Ligand |
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| Ligand Name: 2‐phenyl‐Isothiazolinone | ||
| Canonical SMILES: O=c1ccsn1-c2ccccc2 | ||
| Standard InChI: InChI=1S/C9H7NOS/c11-9-6-7-12-10(9)8-4-2-1-3-5-8/h1-7H | ||
| HET Code: 4K3 | PubChem: 11052198 | |
| DrugBank: - | ChEMBL: CHEMBL99594 | |
| Molecular Formula: C9H7NOS | Mol. Weight: 177.02484 | logP: 1.899 |
| HBD: 0 | HBA: 3 | |
| #Rotatable Bonds: 1 | TPSA: 22.0 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Ring Opening | CYS 239 | B | 23.46 | 99.99 | Isothiazolinone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 51 nM |