Published March 11, 2024
| Version v1
Dataset
Open
Dataset related to publication: "Bromo-substituted indirubins for inhibition of protein kinase-mediated signalling involved in inflammatory mediator release in human monocytes"
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1.
University of Eastern Finland
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2.
Friedrich Schiller University Jena
Description
Dataset related to publication: Bachmann et al. "Bromo-substituted indirubins for inhibition of protein kinase-mediated signalling involved in inflammatory mediator release in human monocytes". Bioorganic Chemistry (2024) https://doi.org/10.1016/j.bioorg.2024.107470
- Full Desmond MD simulation trajectories of the 10 replica simulations of compounds 1 and 2 bound to GSK-3beta (.zip files contain the -out.cms file and the trajectory)
- Maestro Glide XP docking output pose viewer files of compounds 1 and 2 for CDKs (PDB IDs in the filenames)(.maegz -files)
Files
Compound1_rep1.zip
Files
(10.4 GB)
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md5:551cd5fc7b64eede1f831a92229e06a5
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520.8 MB | Preview Download |
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md5:82d14a6f1d87c416d754b7da226291e6
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520.8 MB | Preview Download |
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md5:6da81e0835bddb5c2c14a18fb5fd61cc
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520.8 MB | Preview Download |
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md5:183285a139218e5b38f0c77533805a0e
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520.8 MB | Preview Download |
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md5:170bee838c070c6c4b152fb15f33b327
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520.8 MB | Preview Download |
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md5:c9b26ff400ffef10102c112e9c939244
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520.8 MB | Preview Download |
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md5:389e9ae3c417aaa8beb20f70a3df2f17
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520.8 MB | Preview Download |
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md5:58415d9c69b60d93aff1fa9c8b239a2e
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520.8 MB | Preview Download |
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md5:6c8d71c2a4aec9465223262d0c4351b9
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520.7 MB | Preview Download |
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md5:c56bf189c587326726c8788698a7b7ed
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520.8 MB | Preview Download |
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md5:25200f978c12f6392a57a5e23616da76
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520.8 MB | Preview Download |
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md5:61a2d35e81e4daaae56cf57f98c17231
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520.7 MB | Preview Download |
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md5:51968a481b6d30325bf40af36829980c
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520.8 MB | Preview Download |
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md5:a422401458d83a5f0d22920eb0065381
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520.8 MB | Preview Download |
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md5:ef65457b9920ddc0aa7ae310d8c02bb7
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520.8 MB | Preview Download |
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md5:6f5da5ca374955d81573932e84eea073
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520.8 MB | Preview Download |
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md5:f804749a3374f1910f6a1002b65ce0c6
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520.8 MB | Preview Download |
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md5:fe2434bf26cfca7b2ba229a1adbf8860
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520.8 MB | Preview Download |
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md5:9819e78cebbd2009cda3644708f8518d
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520.7 MB | Preview Download |
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md5:f4cae36898d5cd0e4395d16046cb31fa
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520.8 MB | Preview Download |
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md5:c8c8e9ed99de89ed73594810c076c090
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576.7 kB | Download |
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md5:081e5a4ff78059dd90f2f560dcd8a53e
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508.3 kB | Download |
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md5:90906b971c16f1ddae382df27869fa7b
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584.9 kB | Download |
Additional details
Related works
- Is published in
- Publication: 10.1016/j.bioorg.2024.107470 (DOI)