Ligand |
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| Ligand Name: 3-METHOXY-4-CHLORO-7-AMINOISOCOUMARIN | ||
| Canonical SMILES: CCOc(oc1=O)c(Cl)c(c12)ccc(c2)N | ||
| Standard InChI: InChI=1S/C11H10ClNO3/c1-2-15-11-9(12)7-4-3-6(13)5-8(7)10(14)16-11/h3-5H,2,13H2,1H3 | ||
| HET Code: ICU | PubChem: 12324866 | |
| DrugBank: - | ChEMBL: CHEMBL345266 | |
| Molecular Formula: C11H10ClNO3 | Mol. Weight: 239.03493 | logP: 2.4273 |
| HBD: 1 | HBA: 4 | |
| #Rotatable Bonds: 2 | TPSA: 65.46 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Lactone Addition | SER 195 | A | 21.5 | - | 4-Halo-Alpha-Pyrone |  |
Binding Affinity |
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