Design, Synthesis and Biological Evaluation of 7-Chloro-9H-pyrimido[4,5-b]indole-based Glycogen synthase kinase-3β inhibitors
Date
2019-06-18Author(s)
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10.5281/zenodo.3248885Metadata
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Andreev, Stanislav,Institute of Pharmaceutical Sciences, Department of Medicinal and Pharmaceutical Chemistry, Eberhard Karls University Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany. Pantsar, Tatu,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. Ansideri, Francesco,Institute of Pharmaceutical Sciences, Department of Medicinal and Pharmaceutical Chemistry, Eberhard Karls University Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany. Kudolo, Mark,Institute of Pharmaceutical Sciences, Department of Medicinal and Pharmaceutical Chemistry, Eberhard Karls University Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany. Forster, Michael,Institute of Pharmaceutical Sciences, Department of Medicinal and Pharmaceutical Chemistry, Eberhard Karls University Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany. Schollmeyer, Dieter,Department of Organic Chemistry, Johannes Gutenberg University Mainz, Duesbergweg 10-14, 55099 Mainz, Germany. Laufer, Stefan,Institute of Pharmaceutical Sciences, Department of Medicinal and Pharmaceutical Chemistry, Eberhard Karls University Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany. Koch, Pierre,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. , Design, Synthesis and Biological Evaluation of 7-Chloro-9H-pyrimido[4,5-b]indole-based Glycogen synthase kinase-3β inhibitors, 2019, 10.5281/zenodo.3248885.Abstract
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) and24 (Cmpd24.mpg). 2) Raw trajectory files of the Desmond MD simulations of the compounds14b (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).
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Design, Synthesis and Biological Evaluation of 7 Chloro-9H-pyrimido[4,5-b]indole-based Glycogen synthase kinase-3β inhibitors
Andreev, Stanislav,Institute of Pharmaceutical Sciences, Department of Medicinal and Pharmaceutical Chemistry, Eberhard Karls University Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany; Pantsar, Tatu,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; Ansideri, Francesco,Institute of Pharmaceutical Sciences, Department of Medicinal and Pharmaceutical Chemistry, Eberhard Karls University Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany; Kudolo, Mark,Institute of Pharmaceutical Sciences, Department of Medicinal and Pharmaceutical Chemistry, Eberhard Karls University Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany; Forster, Michael,Institute of Pharmaceutical Sciences, Department of Medicinal and Pharmaceutical Chemistry, Eberhard Karls University Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany; Schollmeyer, Dieter,Department of Organic Chemistry, Johannes Gutenberg University Mainz, Duesbergweg 10-14, 55099 Mainz, Germany; Laufer, Stefan,Institute of Pharmaceutical Sciences, Department of Medicinal and Pharmaceutical Chemistry, Eberhard Karls University Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany; Koch, Pierre,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 (2019)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 ...Dataset
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