compound 3 [PMID: 8410973]

Ligand id: 8634

Name: compound 3 [PMID: 8410973]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 14
Hydrogen bond donors 4
Rotatable bonds 22
Topological polar surface area 183.86
Molecular weight 754.35
XLogP 4.56
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

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

Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Affinity Units Concentration range (M) Reference
cathepsin E Hs Inhibitor Inhibition 9.3 pKi - 1
pKi 9.3 (Ki 5x10-10 M) [1]
progastricsin Hs Inhibitor Inhibition 9.1 pKi - 1
pKi 9.1 (Ki 9x10-10 M) [1]
pepsinogen 5, group I (pepsinogen A) Hs Inhibitor Inhibition 8.0 pKi - 1
pKi 8.0 (Ki 1.1x10-8 M) [1]
cathepsin D Hs Inhibitor Inhibition 7.7 pKi - 1
pKi 7.7 (Ki 1.8x10-8 M) [1]