Ligand |
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| Ligand Name: PAS219 | ||
| Canonical SMILES: O=Cc1ccccc1OP(=O)([O-])OCC2CCCCC2 | ||
| Standard InChI: InChI=1S/C14H19O5P/c15-10-13-8-4-5-9-14(13)19-20(16,17)18-11-12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2,(H,16,17)/p-1 | ||
| HET Code: 219 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C14H18O5P- | Mol. Weight: 297.08972 | logP: 2.9432 |
| 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 | 11.1 | 12.33 | Aldehyde |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 2300000 nM |
| BindingDB | IC50 : 2300000 nM |