Ligand id: 8760

Name: Dup-714

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 11
Hydrogen bond donors 6
Rotatable bonds 14
Topological polar surface area 183.37
Molecular weight 460.26
XLogP 1.26
No. Lipinski's rules broken 3

Molecular properties generated using the CDK

View interactive charts of activity data from ChEMBL and GtoPdb across species (New!)

Bioactivity Comments
Dup-714 is selective for thrombin in comparison to plasmin and tissue-type plasminogen activator (tPA, PLAT), but still exhibits low nanomolar potency for these proteins[1].
Selectivity at Human enzymes
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
coagulation factor II, thrombin Inhibitor Inhibition 10.4 pKi - 1
pKi 10.4 (Ki 4.1x10-11 M) [1]
Description: Affinity for thrombin active site.
plasminogen activator, tissue type Inhibitor Inhibition 8.2 pKi - 1
pKi 8.2 (Ki 5.7x10-9 M) [1]