St. Denis, Jeffrey D.; Chessari, Gianni; Cleasby, Anne; Cons, Benjamin D.; Cowan, Suzanna; Dalton, Samuel E.; East, Charlotte; Murray, Christopher W.; OReilly, Marc; Peakman, Torren; Rapti, Magdalini; Stow, Jessie L. published the artcile< X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor>, Product Details of C10H17BN2O2, the main research area is fragment based drug discover electrophilic fragment screening ERK2 ATP.
Fragment-based drug discovery (FBDD) has become an established method for the identification of efficient starting points for drug discovery programs. In recent years, electrophilic fragment screening has garnered increased attention from both academia and industry to identify novel covalent hits for tool compound or drug development against challenging drug targets. Herein, we describe the design and characterization of an acrylamide-focused electrophilic fragment library and screening campaign against extracellular signal-regulated kinase 2 (ERK2) using high-throughput protein crystallog. as the primary hit-finding technol. Several fragments were found to have covalently modified the ATP (ATP) binding pocket Cys166 residue. From these hits, 22 (I), a covalent ATP-competitive inhibitor with improved potency (ERK2 IC50 = 7.8 μM), was developed.
Journal of Medicinal Chemistry published new progress about Covalent inhibitors. 936250-20-3 belongs to class pyrazoles-derivatives, and the molecular formula is C10H17BN2O2, Product Details of C10H17BN2O2.
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