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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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Published in: | Bioorganic & medicinal chemistry letters 2009-12, Vol.19 (23), p.6717-6720 |
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Main Authors: | , , , , , , , , , , , , |
Format: | Article |
Language: | English |
Subjects: | |
Citations: | Items that this one cites Items that cite this one |
Online Access: | Get full text |
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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. |
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ISSN: | 0960-894X 1464-3405 |
DOI: | 10.1016/j.bmcl.2009.09.106 |