Published August 8, 2019
| Version 2.0.0
Dataset
Open
Pyridinylimidazoles as GSK3β inhibitors: the impact of tautomerism on compound activity via water networks
Creators
- 1. Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls Universität Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany.
- 2. Department of Internal Medicine VIII, University Hospital Tübingen, Otfried-Müller-Strasse 14, 72076 Tübingen, Germany; School of Pharmacy, University of Eastern Finland, P.O.BOX 1627, 70211 Kuopio, Finland.
- 3. Department for Life Quality Studies, Alma Mater Studiorum-University of Bologna, Corso D'Augusto, 237, 47921 Rimini, Italy.
- 4. Laboratório de Cultura de Células, Centro de Ciências Biológicas e da Saúde, Centro Universitário UNIVATES, Lajeado, RS, Brazil
- 5. Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls Universität 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
Data related to publication:
Heider et al.: Pyridinylimidazoles as GSK3β inhibitors: the impact of tautomerism on compound activity via water networks.
The files include:
1) Output conformations of the QM Tautomer & Conformation Predictor of Maestro (Schrödinger, LLC, New York, NY, 2018) of the compounds 1, 3a, 3b, 3c, 3d, 3e, 3f, 3g, 3h, 3j, 3k, 3l, 3m, 6f and 6g [.mae and .sdf files].
2) Movies of the MD simulations of compounds 3a, 3j, 4a, 4b, 6b, 6g (6GN1) and movies (*_2) of 3a, 3j, 6b, 6g (4PTC) [.mpg files] .
3) Raw Desmond trajectory files of the MD simulations of the compounds 3a, 3j, 4a, 4b, 6b, 6g [out.cms and the full trj files].
Files
MD_traj2_Cmpd_3a.zip
Files
(20.7 GB)
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