Design, Synthesis and Biological Evaluation of 7-Chloro-9H-pyrimido[4,5-b]indole-based Glycogen synthase kinase-3β inhibitors

The dataset related to the publication: Andreev et al. Design, Synthesis and Biological Evaluation of 7 Chloro-9H-pyrimido[4,5-b]indole-based Glycogen synthase kinase-3β inhibitors. The files include: 1) Movies of the MD simulations of compounds 14b (Cmpd14b.mpg) and 24 (Cmpd24.mpg). 2) Raw trajectory files of the Desmond MD simulations of the compounds 14b (14b.zip), 24 (24.zip) and 24 (3aR, 7aS) (24_3aR_7aS.zip) (contains out.cms and the full trj files). 3) Output conformations of the QM Tautomer & Conformation Predictor of Maestro (Schrödinger, LLC, New York, NY, 2019) of the compounds 14b (Cmpd14b_QMconftauto_output.mae; Cmpd14b_QMconftauto_output.sdf), 24 (Cmpd24_QMconftauto_output.mae; Cmpd24_QMconftauto_output.sdf) and 24 (3aR, 7aS) (Cmpd24_3aR_7aS_QMconftauto_output.mae; Cmpd24_3aR_7aS_QMconftauto_output.sdf) 4) Jaguar pKa calculation (conformations) output-files for compounds 14b, 14c, 14d, 14e, 14f, 14g, 14h, 14i, 14j, 14k, 14l, 14m, 14n pKa.zip (contains conformation in .mae file and Final weighted pKa value in .out file).