Ligand |
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| Ligand Name: isatoic anhydride | ||
| Canonical SMILES: O=c1oc(=O)[nH]c(c12)cccc2 | ||
| Standard InChI: InChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)9-8(11)12-7/h1-4H,(H,9,11) | ||
| HET Code: SOA | PubChem: 8359 | |
| DrugBank: DB11593 | ChEMBL: CHEMBL346059 | |
| Molecular Formula: C8H5NO3 | Mol. Weight: 163.02695 | logP: 0.4813 |
| HBD: 1 | HBA: 3 | |
| #Rotatable Bonds: 0 | TPSA: 63.07 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Ring Opening | SER 195 | A | 18.51 | - | 3H‐1,3‐Oxazine‐2,6‐Dione |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 2900 nM |