Ligand |
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| Ligand Name: 3,4-DICHLOROISOCOUMARIN | ||
| Canonical SMILES: c1cccc(c12)c(=O)oc(Cl)c2Cl | ||
| Standard InChI: InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H | ||
| HET Code: DIC | PubChem: 1609 | |
| DrugBank: DB04459 | ChEMBL: CHEMBL24983 | |
| Molecular Formula: C9H4Cl2O2 | Mol. Weight: 213.95883 | logP: 3.0998 |
| HBD: 0 | HBA: 2 | |
| #Rotatable Bonds: 0 | TPSA: 30.21 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Lactone Addition | SER 195 | A | 20.0 | - | 4-Halo-Alpha-Pyrone |  |
Binding Affinity |
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