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Discovery of covalent inhibitors for MIF tautomerase via cocrystal structures with phantom hits from virtual screening |
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| Authors: | Larry R. McLean Ying Zhang Hua Li Ziyu Li Ulrike Lukasczyk Yong-Mi Choi Zuoning Han Joy Prisco Jeremy Fordham Joseph T. Tsay Stephan Reiling Roy J. Vaz Yi Li |
| Affiliation: | 1. Discovery Research, sanofi-aventis, 1041 Route 202/206 N, Bridgewater, NJ 08807, USA;2. R&D Lead Identification Frankfurt, sanofi-aventis, Industriepark Hoechst, Frankfurt am Main 65926, Germany |
| Abstract: | 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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