Ligand |
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| Ligand Name: 4-Amino-5-fluoro-2-methyl-3-(3-trifluoroacetylbenzylthiomethyl)quinoline | ||
| Canonical SMILES: Cc1nc2cccc(F)c2c(N)c1CSCc1cccc(c1)C(=O)C(F)(F)F | ||
| Standard InChI: InChI=1S/C20H16F4N2OS/c1-11-14(18(25)17-15(21)6-3-7-16(17)26-11)10-28-9-12-4-2-5-13(8-12)19(27)20(22,23)24/h2-8H,9-10H2,1H3,(H2,25,26) | ||
| HET Code: FBQ | PubChem: 10024412 | |
| DrugBank: - | ChEMBL: CHEMBL108696 | |
| Molecular Formula: C20H16F4N2OS | Mol. Weight: 408.09195 | logP: 5.44292 |
| HBD: 1 | HBA: 4 | |
| #Rotatable Bonds: 5 | TPSA: 55.98 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 200 | A | 16.82 | - | Ketone |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 3 nM |
| BindingDB | IC50 : 11000 nM |