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
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).
Database Links
GtoPdb PubChem SID 310264785
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