Molecular Determinants and Pharmacological Analysis for a Class of Competitive Non-transported Bicyclic Inhibitors of the Betaine/GABA Transporter BGT1: Modeling Data

Published September 2, 2021 | Version v1

Dataset Open

1. Department of Drug Design and Pharmacology, Faculty of Health and Medical Sciences, University of Copenhagen
2. Department of Pharmaceutical Science, University of Vienna
3. Faculty of Pharmaceutical Sciences, Hokkaido University

The following data sets are available:

Induced fit docking results of all mentioned compounds in the study:
ifd_hBGT1_occ_clustering_all_compounds.zip
MD simulations of bicyclo-GABA and compound 1 (100ns, 3 replica):
MD_simulation_bicyclo-GABA_run1.zip
MD_simulation_bicyclo-GABA_run2.zip
MD_simulation_bicyclo-GABA_run3.zip
MD_simulation_cmd1_run1.zip
MD_simulation_cmd1_run2.zip
MD_simulation_cmd1_run3.zip

A detailed description of the methods is available in the aforementioned publication.

The compound numbering in the uploaded files differs from the compound numbering in the mentioned study:

study / upload

bicyclo-GABA / cmd4

1 / IIa

2 /8-2

3 / 8-3

4a / 7-1

4b / 7-2

4c / 7-3

Files

Name	Size	Download all
ifd_hBGT1_occ_clustering_all_compounds.zip md5:a8b1e6552dd649948e034e4503cd88c6	32.8 MB	Preview Download
MD_simulation_bicyclo-GABA_run1.zip md5:7090f3fe4f4d7a90933b12520ac0f6f5	753.8 MB	Preview Download
MD_simulation_bicyclo-GABA_run2.zip md5:02f2dcc92024cbdf5099cbfb35ca02bd	753.8 MB	Preview Download
MD_simulation_bicyclo-GABA_run3.zip md5:146acb26c2bce8fbbda46d72ca539dc9	753.8 MB	Preview Download
MD_simulation_cmd1_run1.zip md5:1c689edfa46920360eff3dabbb4561d0	752.8 MB	Preview Download
MD_simulation_cmd1_run2.zip md5:94af83e15c4738702cbd2b6f404887e2	752.9 MB	Preview Download
MD_simulation_cmd1_run3.zip md5:7c54402f8196ea849cfe74bad3ab3710	753.0 MB	Preview Download