Ligand |
||
 | ||
| Ligand Name: (2-hydroxyethoxy)acetaldehyde | ||
| Canonical SMILES: OCCOCC=O | ||
| Standard InChI: InChI=1S/C4H8O3/c5-1-3-7-4-2-6/h1,6H,2-4H2 | ||
| HET Code: 1KA | PubChem: 176960 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C4H8O3 | Mol. Weight: 104.04734 | logP: -0.8058 |
| HBD: 1 | HBA: 3 | |
| #Rotatable Bonds: 4 | TPSA: 46.53 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 295 | A | 22.75 | 13.45 | Aldehyde |  |
Binding Affinity |
||
- |