Ligand |
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| Ligand Name: 7-(trifluoromethyl)isatin | ||
| Canonical SMILES: c1ccc(C(F)(F)F)c(c12)NC(=O)C2=O | ||
| Standard InChI: InChI=1S/C9H4F3NO2/c10-9(11,12)5-3-1-2-4-6(5)13-8(15)7(4)14/h1-3H,(H,13,14,15) | ||
| HET Code: 72T | PubChem: 604575 | |
| DrugBank: - | ChEMBL: CHEMBL376435 | |
| Molecular Formula: C9H4F3NO2 | Mol. Weight: 215.01941 | logP: 1.8402 |
| HBD: 1 | HBA: 2 | |
| #Rotatable Bonds: 0 | TPSA: 46.17 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 106 | A | 13.68 | 15.5 | Ketone |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Kd : 4400 nM |