3zvv, 3zw3. pubmed abstract: we report the use of fragment screening and fragment based drug design to develop a pi3γ kinase fragment hit into a lead. initial fragment hits were discovered by high concentration biochemical screening, followed by a round of virtual screening to identify additional ligand efficient fragments. 3zw3 download. mmdb id: 93954. pdb deposition date: 2011 7 28. updated in mmdb: 2011 11. experimental method: x ray diffraction.
This led to a potent, selective, and cell permeable pi3γ kinase inhibitor with good metabolic stability that was useful as a preclinical tool compound. fragment based drug discovery is a powerful method to identify novel lead molecules. it starts from the identification of one or more low molecular weight, low complexity molecules called. We report the use of fragment screening and fragment based drug design to develop a pi3γ kinase fragment hit into a lead. initial fragment hits were discovered by high concentration biochemical screening, followed by a round of virtual screening to identify additional ligand efficient fragments. these were developed into potent and ligand. Fragment based discovery of a novel and selective pi3 kinase inhibitor. hughes sj , millan ds , kilty ic , lewthwaite ra , mathias jp , o'reilly ma , pannifer a , phelan a , stühmeier f , baldock da , brown dg. As a member of the wwpdb, the rcsb pdb curates and annotates pdb data according to agreed upon standards. the rcsb pdb also provides a variety of tools and resources. users can perform simple and advanced searches based on annotations relating to sequence, structure and function. these molecules are visualized, downloaded, and analyzed by users who range from students to specialized scientists.
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