compound 3 [PMID: 24440480]

Ligand id: 8682

Name: compound 3 [PMID: 24440480]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 85.94
Molecular weight 251.07
XLogP 1.8
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
The authors provide inhibition values as Kinact/KI, which is appropriate for quantifying irreversible enzyme inhibition. NB click on the down arrow at the end of the row in the table below to reveal the rate constant.
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Affinity Units Concentration range (M) Reference
peptidyl arginine deiminase 4 N/A Inhibitor Irreversible inhibition - - - 1
Description: Kinact/KI = 5.7x103 M-1 min-1
peptidyl arginine deiminase 3 N/A Inhibitor Irreversible inhibition - - - 1
Description: Kinact/KI = 1.8x103 M-1 min-1