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]
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.
Database Links
GtoPdb PubChem SID 315661097
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)