Ligand |
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| Ligand Name: RU78262 | ||
| Canonical SMILES: OP(O)(=O)Oc1ccccc1C=O | ||
| Standard InChI: InChI=1S/C7H7O5P/c8-5-6-3-1-2-4-7(6)12-13(9,10)11/h1-5H,(H2,9,10,11) | ||
| HET Code: 262 | PubChem: 5287463 | |
| DrugBank: DB01947 | ChEMBL: CHEMBL286678 | |
| Molecular Formula: C7H7O5P | Mol. Weight: 202.00311 | logP: 0.9706 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 3 | TPSA: 83.83 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 44 | A | 9.38 | 12.51 | Aldehyde |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 300000 nM |
| BindingDB | IC50 : 80000-300000 nM , IC50 : 80000 nM , IC50 : 300000 nM , IC50 : 200000 nM |