Ligand |
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| Ligand Name: 2-chloro-N-[(1S)-1-formylpropyl]-3-(trifluoromethyl)benzamide | ||
| Canonical SMILES: CC[C@@H](C=O)NC(=O)c1cccc(c1Cl)C(F)(F)F | ||
| Standard InChI: InChI=1S/C12H11ClF3NO2/c1-2-7(6-18)17-11(19)8-4-3-5-9(10(8)13)12(14,15)16/h3-7H,2H2,1H3,(H,17,19)/t7-/m0/s1 | ||
| HET Code: O64 | PubChem: 49867422 | |
| DrugBank: - | ChEMBL: CHEMBL1234897 | |
| Molecular Formula: C12H11ClF3NO2 | Mol. Weight: 293.04303 | logP: 3.0661 |
| 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 | CYS 25 | A | 13.27 | 12.73 | Aldehyde |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 31 nM |
| BindingDB | IC50 : 31 nM |