Ligand |
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| Ligand Name: 2-({2',3',4'-trifluoro-[1,1'-biphenyl]-2-yl}oxy)acetaldehyde | ||
| Canonical SMILES: Fc1ccc(c(F)c1F)-c2ccccc2OCC=O | ||
| Standard InChI: InChI=1S/C14H9F3O2/c15-11-6-5-10(13(16)14(11)17)9-3-1-2-4-12(9)19-8-7-18/h1-7H,8H2 | ||
| HET Code: TF5 | PubChem: 11565199 | |
| DrugBank: - | ChEMBL: CHEMBL387619 | |
| Molecular Formula: C14H9F3O2 | Mol. Weight: 266.05545 | logP: 3.3486 |
| HBD: 0 | HBA: 2 | |
| #Rotatable Bonds: 4 | TPSA: 26.3 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 25 | A | 15.39 | 12.39 | Aldehyde |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 490 nM |