Published August 5, 2020
| Version 1.0.1
Dataset
Open
Discovery and Evaluation of Enantiopure 9H-pyrimido[4,5-b]indoles as Nanomolar GSK-3β Inhibitors with Improved Metabolic Stability
- 1. Institute of Pharmaceutical Sciences, Department of Medicinal and Pharmaceutical Chemistry, Eberhard Karls University Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany
- 2. Institute of Pharmaceutical Sciences, Department of Medicinal and Pharmaceutical Chemistry, Eberhard Karls University Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany; School of Pharmacy, University of Eastern Finland, P.O. Box 1627, 70211 Kuopio, Finland
- 3. Department of Pharmaceutical / Medicinal Chemistry II, Institute of Pharmacy, University of Regensburg, Universitätsstraße 31, 93053 Regensburg, Germany
Description
Dataset related to publication Andreev et al.: "Discovery and Evaluation of Enantiopure 9H-pyrimido[4,5-b]indoles as Nanomolar GSK-3β Inhibitors with Improved Metabolic Stability" Int. J. Mol. Sci. 2020, 21(21), 7823 https://doi.org/10.3390/ijms21217823
Containing:
a) Raw-trajectory files of 1 microsecond Desmond simulations of (R)-2 and (R)-28 (-out-cms and trj)
b) QM Conformer & Tautomer predictor tool derived conformations of compounds (S)-2; (R)-2 and (R)-28; (.mae) (10 lowest energy conformations in each file)
Files
(R)-28_1us.zip
Files
(1.6 GB)
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md5:f39f4f6ba6ebbe28f12443197fdeb0ac
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810.3 MB | Preview Download |
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md5:a80da85ecdcb1e6fa5b32d4a11cc7fd7
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810.3 MB | Preview Download |
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md5:69d7da0c212e89611065a0d36dfdb9b9
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md5:071f5f68e3221a8354ab510173a426b2
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107.2 kB | Download |