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Discovery of covalent inhibitors for MIF tautomerase via cocrystal structures with phantom hits from virtual screening

Virtual screen hits were shown to be covalent inhibitors by biochemical and X-ray crystallographic studies. Biochemical and X-ray crystallographic studies confirmed that hydroxyquinoline derivatives identified by virtual screening were actually covalent inhibitors of the MIF tautomerase. Adducts wer...

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Bibliographic Details
Published in:Bioorganic & medicinal chemistry letters 2009-12, Vol.19 (23), p.6717-6720
Main Authors: McLean, Larry R., Zhang, Ying, Li, Hua, Li, Ziyu, Lukasczyk, Ulrike, Choi, Yong-Mi, Han, Zuoning, Prisco, Joy, Fordham, Jeremy, Tsay, Joseph T., Reiling, Stephan, Vaz, Roy J., Li, Yi
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Language:English
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Summary:Virtual screen hits were shown to be covalent inhibitors by biochemical and X-ray crystallographic studies. Biochemical and X-ray crystallographic studies confirmed that hydroxyquinoline derivatives identified by virtual screening were actually covalent inhibitors of the MIF tautomerase. Adducts were formed by N-alkylation of the Pro-1 at the catalytic site with a loss of an amino group of the inhibitor.
ISSN:0960-894X
1464-3405
DOI:10.1016/j.bmcl.2009.09.106