compound 5b [PMID: 16686537]

Ligand id: 8616

Name: compound 5b [PMID: 16686537]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 18
Topological polar surface area 113.6
Molecular weight 475.3
XLogP 6.81
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

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

Bioactivity Comments
Compound 5b also inhibits cathepsin B activity with a Ki of 12nM. In vitro, compound 5b inhibits growth of human prostate PC3 tumour cells [1]. We have mapped this compound to the β5 macropain subunit, as this is the subunit commented on by Rydzewski et al. (2006) [1].
Selectivity at human enzymes
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
proteasome subunit beta 5 Inhibitor Inhibition 8.4 pKi - 1
pKi 8.4 (Ki 3.7x10-9 M) [1]
Description: Inhibition of the chymotrypsin-like activity of proteasome macropain.
Selectivity at unknown species enzymes
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
proteasome subunit beta 2 Inhibitor Inhibition 6.5 pKi - 1
pKi 6.5 (Ki 3x10-7 M) [1]