Discovery of novel inhibitors for DHODH via virtual screening and X-ray crystallographic structures.

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McLean LR, Zhang Y, Degnen W, Peppard J, Cabel D, Zou C, Tsay JT, Subramaniam A, Vaz RJ, Li Y

Discovery of novel inhibitors for DHODH via virtual screening and X-ray crystallographic structures.

Bioorg Med Chem Lett. 2010 Mar 15;20(6):1981-4. doi: 10.1016/j.bmcl.2010.01.115. Epub 2010 Jan 25.

PubMed ID

20153645 [ View in PubMed

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Abstract

Amino-benzoic acid derivatives 1-4 were found to be inhibitors for DHODH by virtual screening, biochemical, and X-ray crystallographic studies. X-ray structures showed that 1 and 2 bind to DHODH as predicted by virtual screening, but 3 and 4 were found to be structurally different from the corresponding compounds initially identified by virtual screening.

DrugBank Data that Cites this Article

Binding Properties

Drug	Target	Property	Measurement	pH	Temperature (°C)
Brequinar	Dihydroorotate dehydrogenase (quinone), mitochondrial	IC 50 (nM)	3	N/A	N/A	Details