93330-31-5Relevant academic research and scientific papers
Discovery of a new chemical series of BRD4(1) inhibitors using protein-ligand docking and structure-guided design
Duffy, Bryan C.,Liu, Shuang,Martin, Gregory S.,Wang, Ruifang,Hsia, Ming Min,Zhao, He,Guo, Cheng,Ellis, Michael,Quinn, John F.,Kharenko, Olesya A.,Norek, Karen,Gesner, Emily M.,Young, Peter R.,McLure, Kevin G.,Wagner, Gregory S.,Lakshminarasimhan, Damodharan,White, Andre,Suto, Robert K.,Hansen, Henrik C.,Kitchen, Douglas B.
, p. 2818 - 2823 (2015)
Bromodomains are key transcriptional regulators that are thought to be druggable epigenetic targets for cancer, inflammation, diabetes and cardiovascular therapeutics. Of particular importance is the first of two bromodomains in bromodomain containing 4 protein (BRD4(1)). Protein-ligand docking in BRD4(1) was used to purchase a small, focused screening set of compounds possessing a large variety of core structures. Within this set, a small number of weak hits each contained a dihydroquinoxalinone ring system. We purchased other analogs with this ring system and further validated the new hit series and obtained improvement in binding inhibition. Limited exploration by new analog synthesis showed that the binding inhibition in a FRET assay could be improved to the low μM level making this new core a potential hit-to-lead series. Additionally, the predicted geometries of the initial hit and an improved analog were confirmed by X-ray co-crystallography with BRD4(1).
1,5-Electrocyclisation of azomethine ylides leading to pyrrolo[2,1-a] isoquinolines - Concise construction of the lamellarin skeleton
Nyerges, Miklós,Toke, László
, p. 7531 - 7534 (2007/10/03)
A new, general route to the 1,2-diaryl-substituted pyrrolo[2,1-a] isoquinolines has been developed via the 1,5-dipolar electrocyclisation reactions of azomethine ylides derived from readily available stilbenic acid derivatives. This method was applied to the concise construction of a lamellarin skeleton.
Discovery of Diarylacrylonitriles as a Novel Series of Small Molecule Sortase A Inhibitors
Oh, Ki-Bong,Kim, Soo-Hwan,Lee, Jaekwang,Cho, Won-Jea,Lee, Taeho,Kim, Sanghee
, p. 2418 - 2421 (2007/10/03)
On the basis of a hit from random screening, a novel class of small-molecule sortase A inhibitors was generated. The primary structure-activity relationship and the minimal structural requirements for potency were established through structural modifications and molecular modeling studies.
