Ligand |
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| Ligand Name: 7-hydroxycoumarin | ||
| Canonical SMILES: Oc(c1)ccc(c12)ccc(o2)=O | ||
| Standard InChI: InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H | ||
| HET Code: SN1 | PubChem: 5281426 | |
| DrugBank: - | ChEMBL: CHEMBL51628 | |
| Molecular Formula: C9H6O3 | Mol. Weight: 162.0317 | logP: 1.4986 |
| HBD: 1 | HBA: 3 | |
| #Rotatable Bonds: 0 | TPSA: 50.44 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Lactone Addition | SER 195 | 1 | 17.67 | - | Alpha-Pyrone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 780000 nM |