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

Date

2019-05-22

Author(s)

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

Unique identifier

10.5281/zenodo.3160700

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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.3160700.

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) and 24 (24.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) and 24(Cmpd24_QMconftauto_output.mae;Cmpd24_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).