Journal
ACS MEDICINAL CHEMISTRY LETTERS
Volume 7, Issue 3, Pages 217-222Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsmedchemlett.5b00214
Keywords
Hexokinase 2 inhibitor; crystal structure; structure-activity relationship selectivity
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A novel series of potent and selective hexokinase 2 (HK2) inhibitors, 2,6-disubstituted glucosamines, has been identified based on HTS hits, exemplified by compound 1. Inhibitor-bound crystal structures revealed that the HK2 enzyme could adopt an induced-fit conformation. The SAR study led to the identification of potent HK2 inhibitors, such as compound 34 with greater than 100-fold selectivity over HK1. Compound 25 inhibits in situ glycolysis in a UM-UC-3 bladder tumor cell line via (CNMR)-C-13 measurement of [3-C-13]lactate produced from [1,6-C-13(2)]glucose added to the cell culture.
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