Ligand |
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| Ligand Name: PASBN | ||
| Canonical SMILES: c1ccccc1COP([O-])(=O)Oc2ccccc2C=O | ||
| Standard InChI: InChI=1S/C14H13O5P/c15-10-13-8-4-5-9-14(13)19-20(16,17)18-11-12-6-2-1-3-7-12/h1-10H,11H2,(H,16,17)/p-1 | ||
| HET Code: PSN | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C14H12O5P- | Mol. Weight: 291.0428 | logP: 2.5631 |
| HBD: 0 | HBA: 5 | |
| #Rotatable Bonds: 6 | TPSA: 75.66 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 44 | A | 11.61 | 12.31 | Aldehyde |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 1200000 nM |
| BindingDB | IC50 : 1200000 nM |