Design, Synthesis and Biological Evaluation of 7-Chloro-9H-pyrimido[4,5-b]indole-based Glycogen synthase kinase-3β inhibitors
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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>), 24 (<strong>24.zip</strong>) and 24 (3a<em>R</em>, 7a<em>S</em>) (<strong>24_3aR_7aS.zip</strong>) (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<br> 14b (<strong>Cmpd14b_QMconftauto_output.mae</strong>; <strong>Cmpd14b_QMconftauto_output.sdf</strong>), <br> 24 (<strong>Cmpd24_QMconftauto_output.mae</strong>; <strong>Cmpd24_QMconftauto_output.sdf</strong>) and <br> 24 (3a<em>R</em>, 7a<em>S</em>) (<strong>Cmpd24_3aR_7aS_QMconftauto_output.mae</strong>; <strong>Cmpd24_3aR_7aS_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).
本数据集关联以下学术出版物： Andreev 等. 7-氯-9H-嘧啶并[4,5-b]吲哚类糖原合成酶激酶3β（Glycogen synthase kinase-3β）抑制剂的设计、合成与生物学评价. 数据集包含以下文件： 1) 化合物14b（<strong>Cmpd14b.mpg</strong>）与24（<strong>Cmpd24.mpg</strong>）的分子动力学模拟动画文件。 2) 化合物14b（<strong>14b.zip</strong>）、24（<strong>24.zip</strong>）与24 (3aR,7aS)（<strong>24_3aR_7aS.zip</strong>）的Desmond分子动力学模拟原始轨迹文件，该压缩包内含out.cms文件与完整轨迹文件。 3) Maestro（Schrödinger有限责任公司，纽约州纽约市，2019）的量子力学互变异构体与构象预测工具（QM Tautomer & Conformation Predictor）针对各化合物生成的输出构象文件： 14b对应<strong>Cmpd14b_QMconftauto_output.mae</strong>与<strong>Cmpd14b_QMconftauto_output.sdf</strong>； 24对应<strong>Cmpd24_QMconftauto_output.mae</strong>与<strong>Cmpd24_QMconftauto_output.sdf</strong>； 24 (3aR,7aS)对应<strong>Cmpd24_3aR_7aS_QMconftauto_output.mae</strong>与<strong>Cmpd24_3aR_7aS_QMconftauto_output.sdf</strong> 4) 针对化合物14b、14c、14d、14e、14f、14g、14h、14i、14j、14k、14l、14m、14n的Jaguar pKa构象计算输出文件，压缩包<strong>pKa.zip</strong>内含.mae格式的构象文件与.out格式的最终加权pKa数值文件。
