Ligand |
||
 | ||
| Ligand Name: RU78300 | ||
| Canonical SMILES: COc1cccc(C=O)c1OP(O)(O)=O | ||
| Standard InChI: InChI=1S/C8H9O6P/c1-13-7-4-2-3-6(5-9)8(7)14-15(10,11)12/h2-5H,1H3,(H2,10,11,12) | ||
| HET Code: 300 | PubChem: 5287488 | |
| DrugBank: DB03306 | ChEMBL: CHEMBL25186 | |
| Molecular Formula: C8H9O6P | Mol. Weight: 232.01367 | logP: 0.9792 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 4 | TPSA: 93.06 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 44 | A | 11.77 | 12.67 | Aldehyde |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 900000 nM |
| BindingDB | IC50 : 95000-900000 nM , IC50 : 900000 nM , IC50 : 95000 nM |