Ligand |
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| Ligand Name: N-Methylisatin | ||
| Canonical SMILES: CN1C(=O)C(=O)c(c12)cccc2 | ||
| Standard InChI: InChI=1S/C9H7NO2/c1-10-7-5-3-2-4-6(7)8(11)9(10)12/h2-5H,1H3 | ||
| HET Code: 72V | PubChem: 16358 | |
| DrugBank: - | ChEMBL: CHEMBL60569 | |
| Molecular Formula: C9H7NO2 | Mol. Weight: 161.04768 | logP: 0.8457 |
| HBD: 0 | HBA: 2 | |
| #Rotatable Bonds: 0 | TPSA: 37.38 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 106 | A | 13.27 | 15.43 | Ketone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Kd : 13700 nM |