A virtual library of 54 inositol analog mimics of In(1,4,5)P has been docked, scored, and ranked within the binding site of human inositol 1,4,5-trisphosphate 3-kinase A (IP-3KA). Chemical synthesis of the best scoring structure that also met distance criteria for 3'-OH to -P in Phosphate has been attempted along with the synthesis of (1,2,3,4)-3-fluoro-2,4-dihydroxycyclohexanecarboxylic acid as an inositol analog, useful for non-invasive visualization and quantitation of IP-3KA enzymatic activity.
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4125022 | PMC |
| http://dx.doi.org/10.1016/j.tet.2013.11.092 | DOI Listing |
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