compound 14b [PMID: 25742366]

Ligand id: 8684

Name: compound 14b [PMID: 25742366]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 9
Topological polar surface area 90.62
Molecular weight 436.14
XLogP 4.67
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Bioactivity Comments
As compound 14b is an irreversible inhibitor the authors provide inhibition values as rate constants (kinact/KI) as a measure of inhibitory activity. NB click on the down arrow at the end of the row in the table below to reveal the rate constant.
Selectivity at human enzymes
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
peptidyl arginine deiminase 4 Inhibitor Irreversible inhibition - - - 1
[1]
Description: Kinact/KI = 1.46x103 M-1 min-1
peptidyl arginine deiminase 3 Inhibitor Irreversible inhibition - - - 1
[1]
Description: Kinact/KI = 1.56x104 M-1 min-1