o-F-amidine

Ligand id: 8625

Name: o-F-amidine

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 5
Rotatable bonds 11
Topological polar surface area 145.37
Molecular weight 338.14
XLogP 1.22
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Synonyms
compound 17 [PMID: 21882827]
Database Links
PubChem CID 53393804
Search Google for chemical match using the InChIKey HBEIARVCIYYMOR-UHFFFAOYSA-N
Search Google for chemicals with the same backbone HBEIARVCIYYMOR
Search UniChem for chemical match using the InChIKey HBEIARVCIYYMOR-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone HBEIARVCIYYMOR
SynPHARM 83479 (in complex with peptidyl arginine deiminase 4)
Comments
This compound is an irreversible inhibitor of protein arginine deiminases, with selectivity for PADI1 and PADI4 [1]. It can be used to study protein arginine deiminase function.
Our structure was drawn from [1]. PubChem CID 54669783 represents an alternative tautomer, and both CHEMBL1962643 and the PDB ligand (YFF&sid=3B1U) have defined stereochemistry which we don't include.