Ligand id: 7168

Name: disulfiram

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 9
Topological polar surface area 121.26
Molecular weight 296.05
XLogP 3.24
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

View interactive charts of activity data from GtoPdb and ChEMBL (where available) across species

Bioactivity Comments
In in vitro studies using recombinant rat Aldh2, the IC50 for disulfiram inhibition was 36.4μM [1]. However, we have been unable to find affinity data for this drug at human ALDH2, so have not tagged this as the primary drug target.
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Affinity Units Concentration range (M) Reference
aldehyde dehydrogenase 2 family member Rn Inhibitor Inhibition 4.4 pIC50 - 1
pIC50 4.4 (IC50 3.64x10-5 M) [1]