Ligand |
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| Ligand Name: 1,1,1-TRIFLUORO-3-ACETAMIDO-4-PHENYL BUTAN-2-ONE(N-ACETYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE) | ||
| Canonical SMILES: CC(=O)N[C@H](C(=O)C(F)(F)F)Cc1ccccc1 | ||
| Standard InChI: InChI=1S/C12H12F3NO2/c1-8(17)16-10(11(18)12(13,14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,16,17)/t10-/m0/s1 | ||
| HET Code: APF | PubChem: 124969 | |
| DrugBank: DB07380 | ChEMBL: CHEMBL1231015 | |
| Molecular Formula: C12H12F3NO2 | Mol. Weight: 259.082 | logP: 1.8652 |
| HBD: 1 | HBA: 2 | |
| #Rotatable Bonds: 4 | TPSA: 46.17 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 195 | G | 16.64 | - | Ketone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 20000 nM |