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 GtoPdb and ChEMBL (where available) across species

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 enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Affinity Units Concentration range (M) Reference
proteasome subunit beta 5 Hs 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.
proteasome subunit beta 2 N/A Inhibitor Inhibition 6.5 pKi - 1
pKi 6.5 (Ki 3x10-7 M) [1]