ebselen   Click here for help

GtoPdb Ligand ID: 10583

Compound class: Synthetic organic
Comment: A synthetic organoselenium molecule with anti-inflammatory, anti-oxidant and cytoprotective activity, characterised as a small molecule Gq protein inhibitor.
A bioRxiv preprint suggests that ebselen is a low micromolar, covalent, fast-binding inhibitor of papain-like protease (PL-pro) from SARS-CoV-2 [2]. This study also reports that ebselen is less active against SARS-CoV, and binds more slowly to this enzyme homologue.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 0
Hydrogen bond donors 0
Rotatable bonds 1
Topological polar surface area 21.48
Molecular weight 274.98
XLogP 3.13
No. Lipinski's rules broken 0
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Canonical SMILES O=c1c2ccccc2[se]n1c1ccccc1
Isomeric SMILES O=c1c2ccccc2[se]n1c1ccccc1
InChI InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
5475 ebselen
Database Links Click here for help
CAS Registry No. 60940-34-3
DrugBank Ligand DB12610
GtoPdb PubChem SID 404859030
PubChem CID 3194
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UniChem Compound Search for chemical match using the InChIKey DYEFUKCXAQOFHX-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey DYEFUKCXAQOFHX-UHFFFAOYSA-N
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Ebselen (links to external site)
Cat. No. 5245