Ligand |
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| Ligand Name: 4-(4-fluorophenyl)-3-fluorosulfonyl-benzoic acid | ||
| Canonical SMILES: OC(=O)c1ccc(-c2ccc(F)cc2)c(c1)S(F)(=O)=O | ||
| Standard InChI: InChI=1S/C13H8F2O4S/c14-10-4-1-8(2-5-10)11-6-3-9(13(16)17)7-12(11)20(15,18)19/h1-7H,(H,16,17) | ||
| HET Code: KBH | PubChem: 145946042 | |
| DrugBank: - | ChEMBL: CHEMBL4524407 | |
| Molecular Formula: C13H8F2O4S | Mol. Weight: 298.01114 | logP: 2.8491 |
| HBD: 1 | HBA: 3 | |
| #Rotatable Bonds: 3 | TPSA: 71.44 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Sulfonylation | TYR 101 | A | 72.37 | 14.14 | Sulfonyl Halide |  |
Binding Affinity |
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