GSK180

Ligand id: 9007

Name: GSK180

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 66.84
Molecular weight 274.98
XLogP 1.62
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
3-(5,6-dichloro-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
Database Links
PubChem CID 105539874
RCSB PDB Ligand JHY
Search Google for chemical match using the InChIKey MIGAKMWKMLYGJX-UHFFFAOYSA-N
Search Google for chemicals with the same backbone MIGAKMWKMLYGJX
Search UniChem for chemical match using the InChIKey MIGAKMWKMLYGJX-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone MIGAKMWKMLYGJX
Comments
GSK180 is a potent and selective competitive inhibitor of kynurenine 3-monooxygenase (KMO) [1], an enzyme involved in tryptophan metabolism. The structure is a derivative of the enzyme substrate kynurenine.
Currently the only X-ray crystal structure available is for GSK180 in complex with the Pseudomonas fluorescens KMO homologue (PDB ID 5FN0).