Ligand |
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| Ligand Name: 7-Methylisatin | ||
| Canonical SMILES: c1ccc(C)c(c12)NC(=O)C2=O | ||
| Standard InChI: InChI=1S/C9H7NO2/c1-5-3-2-4-6-7(5)10-9(12)8(6)11/h2-4H,1H3,(H,10,11,12) | ||
| HET Code: 72S | PubChem: 14313 | |
| DrugBank: - | ChEMBL: CHEMBL224884 | |
| Molecular Formula: C9H7NO2 | Mol. Weight: 161.04768 | logP: 1.12982 |
| 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 | 14.27 | 15.36 | Ketone |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Kd : 3700 nM |