Ligand |
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| Ligand Name: Isatin | ||
| Canonical SMILES: c1cccc(c12)NC(=O)C2=O | ||
| Standard InChI: InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11) | ||
| HET Code: ISN | PubChem: 7054 | |
| DrugBank: DB02095 | ChEMBL: CHEMBL326294 | |
| Molecular Formula: C8H5NO2 | Mol. Weight: 147.03203 | logP: 0.8214 |
| 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 | 13.77 | 15.38 | Ketone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Kd : 3200 nM |