Identification of Binding Specificity-Determining Features in Protein Families was written by Anderson, Peter C.;De Sapio, Vincent;Turner, Kevin B.;Elmer, Sidney P.;Roe, Diana C.;Schoeniger, Joseph S.. And the article was included in Journal of Medicinal Chemistry in 2012.Formula: C24H27FN6O4 This article mentions the following:
The authors present a new approach for identifying features of ligand-protein binding interfaces that predict binding selectivity and demonstrate its effectiveness for predicting kinase inhibitor specificity. The authors analyzed a large set of human kinases and kinase inhibitors using clustering of exptl. determined inhibition constants (to define specificity classes of kinases and inhibitors) and virtual ligand docking (to extract structural and chem. features of the ligand-protein binding interfaces). The authors then used statistical methods to identify features characteristic of each class. Machine learning was employed to determine which combinations of characteristic features were predictive of class membership and to predict binding specificities and affinities of new compounds Experiments showed predictions were 70% accurate. The authors’ method can automatically pinpoint on the three-dimensional binding interfaces pharmacophore-like features that act as selectivity filters. The method is not restricted to kinases, requires no prior hypotheses about specific interactions, and can be applied to any protein families for which sets of structures and ligand binding data are available. In the experiment, the researchers used many compounds, for example, 4-Amino-5-fluoro-3-(6-(4-methylpiperazin-1-yl)-1H-benzo[d]imidazol-2-yl)quinolin-2(1H)-one 2-hydroxypropanoate (cas: 692737-80-7Formula: C24H27FN6O4).
4-Amino-5-fluoro-3-(6-(4-methylpiperazin-1-yl)-1H-benzo[d]imidazol-2-yl)quinolin-2(1H)-one 2-hydroxypropanoate (cas: 692737-80-7) belongs to piperazine derivatives. Piperazine was first introduced as an anthelmintic in 1953. Piperazine compounds mediate their anthelmintic action by generally paralyzing parasites, allowing the host body to easily remove or expel the invading organism. Piperazine is formed as a co-product in the ammoniation of 1,2-dichloroethane or ethanolamine. These are the only routes to the chemical used commercially.Formula: C24H27FN6O4
Referemce:
Piperazine – Wikipedia,
Piperazines – an overview | ScienceDirect Topics