Ligand |
||
 | ||
| Ligand Name: (E)-4-fluorophenyl 3-(4-hydroxy-3,5-dimethylstyryl)benzoate | ||
| Canonical SMILES: Oc1c(C)cc(cc1C)/C=C/c2cccc(c2)C(=O)Oc3ccc(F)cc3 | ||
| Standard InChI: InChI=1S/C23H19FO3/c1-15-12-18(13-16(2)22(15)25)7-6-17-4-3-5-19(14-17)23(26)27-21-10-8-20(24)9-11-21/h3-14,25H,1-2H3/b7-6+ | ||
| HET Code: A93 | PubChem: 44472863 | |
| DrugBank: - | ChEMBL: CHEMBL1213031 | |
| Molecular Formula: C23H19FO3 | Mol. Weight: 362.13184 | logP: 5.53774 |
| HBD: 1 | HBA: 3 | |
| #Rotatable Bonds: 4 | TPSA: 46.53 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | LYS 15 | A | 63.64 | 10.73 | Ester |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 1960 nM |
| BindingDB | IC50 : 1960 nM |