Ligand |
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| Ligand Name: Methyl isatin-7-carboxylate | ||
| Canonical SMILES: COC(=O)c(ccc1)c(c12)NC(=O)C2=O | ||
| Standard InChI: InChI=1S/C10H7NO4/c1-15-10(14)6-4-2-3-5-7(6)11-9(13)8(5)12/h2-4H,1H3,(H,11,12,13) | ||
| HET Code: 72U | PubChem: 1946733 | |
| DrugBank: - | ChEMBL: CHEMBL1570589 | |
| Molecular Formula: C10H7NO4 | Mol. Weight: 205.0375 | logP: 0.608 |
| HBD: 1 | HBA: 4 | |
| #Rotatable Bonds: 1 | TPSA: 72.47 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 106 | A | 14.1 | 15.49 | Ketone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Kd : 3900 nM |