SDS of cas: 59-48-3. I found the field of Pharmacology & Pharmacy; Chemistry; Computer Science very interesting. Saw the article KinFragLib: Exploring the Kinase Inhibitor Space Using Subpocket-Focused Fragmentation and Recombination published in 2020, Reprint Addresses Volkamer, A (corresponding author), Charite, Inst Physiol, Silico Toxicol & Struct Bioinformat, D-10117 Berlin, Germany.. The CAS is 59-48-3. Through research, I have a further understanding and discovery of Indolin-2-one.
Protein kinases play a crucial role in many cell signaling processes, making them one of the most important families of drug targets. In this context, fragment-based drug design strategies have been successfully applied to develop novel kinase inhibitors. These strategies usually follow a knowledge-driven approach to optimize a focused set of fragments to a potent kinase inhibitor. Alternatively, KinFragLib explores and extends the chemical space of kinase inhibitors using data-driven fragmentation and recombination. The method builds on available structural kinome data from the KLIFS database for over 2500 kinase DFG-in structures cocrystallized with noncovalent kinase ligands. The computational fragmentation method splits the ligands into fragments with respect to their 3D proximity to six predefined functionally relevant subpocket centers. The resulting fragment library consists of six subpocket pools with over 7000 fragments, available at https://github.com/volkamerlab/KinFragLib. KinFragLib offers two main applications: on the one hand, in-depth analyses of the chemical space of known kinase inhibitors, subpocket characteristics, and connections, and on the other hand, subpocket-informed recombination of fragments to generate potential novel inhibitors. The latter showed that recombining only a subset of 624 representative fragments generated 6.7 million molecules. This combinatorial library contains, besides some known kinase inhibitors, more than 99% novel chemical matter compared to ChEMBL and 63% molecules compliant with Lipinski’s rule of five.
About Indolin-2-one, If you have any questions, you can contact Sydow, D; Schmiel, P; Mortier, J; Volkamer, A or concate me.. SDS of cas: 59-48-3
Reference:
Indoline – Wikipedia,
,Indoline | C8H9N – PubChem