Design, Synthesis and Biological Evaluation of 7-Chloro-9H-pyrimido[4,5-b]indole-based Glycogen synthase kinase-3β inhibitors
Creators
- 1. Institute of Pharmaceutical Sciences, Department of Medicinal and Pharmaceutical Chemistry, Eberhard Karls University Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany
- 2. Department of Internal Medicine VIII, University Hospital Tübingen, Otfried-Müller-Str. 14, 72076 Tübingen, Germany; School of Pharmacy, University of Eastern Finland, P.O. Box 1627, 70211 Kuopio, Finland
- 3. Department of Organic Chemistry, Johannes Gutenberg University Mainz, Duesbergweg 10-14, 55099 Mainz, Germany
- 4. Institute of Pharmaceutical Sciences, Department of Medicinal and Pharmaceutical Chemistry, Eberhard Karls University Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany; Department of Pharmaceutical / Medicinal Chemistry II, Institute of Pharmacy, University of Regensburg, Universitätsstraße 31, 93053 Regensburg, Germany
Description
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).
Files
14b.zip
Files
(5.0 GB)
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