Ligand |
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| Ligand Name: 2-(3-chloro-2-fluorophenyl)-2,3-dihydro-1,2-thiazol-3-one | ||
| Canonical SMILES: Fc1c(Cl)cccc1NC(=O)CCS | ||
| Standard InChI: InChI=1S/C9H9ClFNOS/c10-6-2-1-3-7(9(6)11)12-8(13)4-5-14/h1-3,14H,4-5H2,(H,12,13) | ||
| HET Code: A4W | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C9H9ClFNOS | Mol. Weight: 233.00774 | logP: 2.7375 |
| HBD: 2 | HBA: 2 | |
| #Rotatable Bonds: 3 | TPSA: 29.1 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Ring Opening | CYS 247 | A | 8.07 | 99.99 | Isothiazolinone |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Kd : 15000 nM |