GSK5182   Click here for help

GtoPdb Ligand ID: 8908

Synonyms: GSK 5182 | GSK-5182
PDB Ligand
Compound class: Synthetic organic
Comment: GSK5182 is an analogue of tamoxifen. It binds the ligand binding domain of the estrogen related receptor γ (ERRγ), acting as an inverse agonist [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 52.93
Molecular weight 417.23
XLogP 5.54
No. Lipinski's rules broken 1

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey
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Canonical SMILES OCCCC(=C(c1ccc(cc1)O)c1ccc(cc1)OCCN(C)C)c1ccccc1
Isomeric SMILES OCCC/C(=C(\c1ccc(cc1)O)/c1ccc(cc1)OCCN(C)C)/c1ccccc1
InChI InChI=1S/C27H31NO3/c1-28(2)18-20-31-25-16-12-23(13-17-25)27(22-10-14-24(30)15-11-22)26(9-6-19-29)21-7-4-3-5-8-21/h3-5,7-8,10-17,29-30H,6,9,18-20H2,1-2H3/b27-26-
InChI Key ZVSFNBNLNLXEFQ-RQZHXJHFSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[(Z)-1-[4-(2-dimethylaminoethoxy)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol
Synonyms Click here for help
GSK 5182 | GSK-5182
Database Links Click here for help
BindingDB Ligand 22435
ChEMBL Ligand CHEMBL201013
GtoPdb PubChem SID 310264689
PubChem CID 6852176
RCSB PDB Ligand TXF
Search Google for chemical match using the InChIKey ZVSFNBNLNLXEFQ-RQZHXJHFSA-N
Search Google for chemicals with the same backbone ZVSFNBNLNLXEFQ
SynPHARM 83094 (in complex with Estrogen-related receptor-γ)
UniChem Compound Search for chemical match using the InChIKey ZVSFNBNLNLXEFQ-RQZHXJHFSA-N
UniChem Connectivity Search for chemical match using the InChIKey ZVSFNBNLNLXEFQ-RQZHXJHFSA-N

Product suppliers

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MedChemExpress
(E/Z)-GSK5182 (links to external site)
Cat. No. HY-111226A
GSK5182 (links to external site)
Cat. No. HY-111226