Ligand |
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| Ligand Name: RU78299 | ||
| Canonical SMILES: Cc1cc(C=O)c(OP(O)(O)=O)c(C=O)c1 | ||
| Standard InChI: InChI=1S/C9H9O6P/c1-6-2-7(4-10)9(8(3-6)5-11)15-16(12,13)14/h2-5H,1H3,(H2,12,13,14) | ||
| HET Code: 299 | PubChem: 5287465 | |
| DrugBank: DB03828 | ChEMBL: CHEMBL421138 | |
| Molecular Formula: C9H9O6P | Mol. Weight: 244.01367 | logP: 1.09152 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 4 | TPSA: 100.9 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 44 | A | 11.14 | 12.93 | Aldehyde |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 500000 nM |
| BindingDB | IC50 : 39000-500000 nM , IC50 : 39000 nM , IC50 : 500000 nM |