Investigation of mechanism-based thrombin inhibitors: Implications of a highly conserved water molecule for the binding of coumarins within the S pocket was written by Frederick, Raphael;Charlier, Caroline;Robert, Severine;Wouters, Johan;Masereel, Bernard;Pochet, Lionel. And the article was included in Bioorganic & Medicinal Chemistry Letters in 2006.Product Details of 224309-64-2 This article mentions the following:
The synthesis of novel coumarins bearing on the lateral side chain in the 3-position an amine or a guanidine group is described. In vitro evaluation highlighted I which possesses a meta aniline side chain as a very potent THR inhibitor. Surprisingly, the introduction of a guanidine moiety always led to a decrease in THR inhibiting properties. We, thus, used docking experiments to rationalize the SAR in the series. This study showed the crucial role of a conserved water mol. in the specificity pocket of THR during docking simulation in order to explain the inactivity of guanidine derivatives In the experiment, the researchers used many compounds, for example, tert-Butyl (4-hydroxycyclohexyl)carbamate (cas: 224309-64-2Product Details of 224309-64-2).
tert-Butyl (4-hydroxycyclohexyl)carbamate (cas: 224309-64-2) belongs to alcohols. Alcohols are among the most common organic compounds. They are used as sweeteners and in making perfumes, are valuable intermediates in the synthesis of other compounds, and are among the most abundantly produced organic chemicals in industry. Converting an alcohol to an alkene requires removal of the hydroxyl group and a hydrogen atom on the neighbouring carbon atom. Dehydrations are most commonly carried out by warming the alcohol in the presence of a strong dehydrating acid, such as concentrated sulfuric acid.Product Details of 224309-64-2
Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts