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.<br> <br> The files include: 1) Movies of the MD simulations of compounds 14b (<strong>Cmpd14b.mpg</strong>) and 24 (<strong>Cmpd24.mpg</strong>). 2) Raw trajectory files of the Desmond MD simulations of the compounds 14b (<strong>14b.zip</strong>) and 24 (<strong>24.zip</strong>) (contains out.cms and the full trj files). 3) Output conformations of the QM Tautomer &amp; Conformation Predictor of Maestro (Schrödinger, LLC, New York, NY, 2019) of the compounds 14b (<strong>Cmpd14b_QMconftauto_output.mae</strong>; <strong>Cmpd14b_QMconftauto_output.sdf</strong>) and 24 (<strong>Cmpd24_QMconftauto_output.mae</strong>; <strong>Cmpd24_QMconftauto_output.sdf</strong>) 4) Jaguar pKa calculation (conformations) output-files for compounds 14b, 14c, 14d, 14e, 14f, 14g, 14h, 14i, 14j, 14k, 14l, 14m, 14n <strong>pKa.zip</strong> (contains conformation in .mae file and Final weighted pKa value in .out file).