BDBM50240376 3,4,5-Trihydroxy-benzoic acid octyl ester::CHEMBL277346::US11565996, Compound Octyl Gallate::n-octylgallate::octyl gallate

SMILES CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1

InChI Key InChIKey=NRPKURNSADTHLJ-UHFFFAOYSA-N

Data  11 IC50

PDB links: 1 PDB ID matches this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 50240376   

TargetSqualene monooxygenase(Rat)
University of Shizuoka

Curated by ChEMBL
LigandPNGBDBM50240376(n-octylgallate | 3,4,5-Trihydroxy-benzoic acid oct...)
Affinity DataIC50: 830nMAssay Description:Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase without N-terminal putative membrane domain expressed in Escherichia...More data for this Ligand-Target Pair
In DepthDetails Article
PubMed
TargetEstrogen receptor(Human)
Longwood University

Curated by ChEMBL
LigandPNGBDBM50240376(n-octylgallate | 3,4,5-Trihydroxy-benzoic acid oct...)
Affinity DataIC50: 8.74E+3nMAssay Description:Displacement of Fluor.ES2 Green from human ERalpha by TR-FRET competitive binding assayMore data for this Ligand-Target Pair
In DepthDetails Article
PubMed
TargetAldo-keto reductase family 1 member A1(Human)
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50240376(n-octylgallate | 3,4,5-Trihydroxy-benzoic acid oct...)
Affinity DataIC50: 1.00E+5nMAssay Description:Inhibition of N-terminal His-tagged human AKR1A1 expressed in Escherichia coli BL21 (Condon Plus) competent cells using D,L-glyceraldehyde as substra...More data for this Ligand-Target Pair
In DepthDetails Article
PubMed
TargetAldo-keto reductase family 1 member B10(Human)
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50240376(n-octylgallate | 3,4,5-Trihydroxy-benzoic acid oct...)
Affinity DataIC50: 1.00E+5nMAssay Description:Inhibition of N-terminal His-tagged human AKR1B10 expressed in Escherichia coli BL21 (Condon Plus) competent cells using pyridine-3-aldehydenone as s...More data for this Ligand-Target Pair
In DepthDetails Article
PubMed
TargetAldo-keto reductase family 1 member B1(Human)
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50240376(n-octylgallate | 3,4,5-Trihydroxy-benzoic acid oct...)
Affinity DataIC50: 1.00E+5nMAssay Description:Inhibition of N-terminal His-tagged human AKR1B1 expressed in Escherichia coli BL21 (Condon Plus) competent cells using D,L-glyceraldehyde as substra...More data for this Ligand-Target Pair
In DepthDetails Article
PubMed
TargetAldo-keto reductase family 1 member C4(Human)
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50240376(n-octylgallate | 3,4,5-Trihydroxy-benzoic acid oct...)
Affinity DataIC50: 4.04E+3nMAssay Description:Inhibition of N-terminal His-tagged human AKR1C4 expressed in Escherichia coli BL21 (Condon Plus) competent cells using 9,10 -Phenanthrenequinone as ...More data for this Ligand-Target Pair
In DepthDetails Article
PubMed
TargetAldo-keto reductase family 1 member C3(Human)
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50240376(n-octylgallate | 3,4,5-Trihydroxy-benzoic acid oct...)
Affinity DataIC50: 2.56E+3nMAssay Description:Inhibition of N-terminal His-tagged human AKR1C3 expressed in Escherichia coli BL21 (Condon Plus) competent cells using 9,10 -Phenanthrenequinone as ...More data for this Ligand-Target Pair
In DepthDetails Article
PubMedPDB3D3D Structure (crystal)
TargetAldo-keto reductase family 1 member C1(Human)
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50240376(n-octylgallate | 3,4,5-Trihydroxy-benzoic acid oct...)
Affinity DataIC50: 5.48E+3nMAssay Description:Inhibition of N-terminal His-tagged human AKR1C1 expressed in Escherichia coli BL21 (Condon Plus) competent cells using 9,10 -Phenanthrenequinone as ...More data for this Ligand-Target Pair
In DepthDetails Article
PubMedPDB3D3D Structure (crystal)
TargetAldo-keto reductase family 1 member C2(Human)
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50240376(n-octylgallate | 3,4,5-Trihydroxy-benzoic acid oct...)
Affinity DataIC50: 9.28E+3nMAssay Description:Inhibition of N-terminal His-tagged human AKR1C2 expressed in Escherichia coli BL21 (Condon Plus) competent cells using 9,10 -Phenanthrenequinone as ...More data for this Ligand-Target Pair
In DepthDetails Article
PubMedPDB3D3D Structure (crystal)
TargetUbiquinol oxidase 1, mitochondrial(Voodoo lily)
Alternox Scientific

US Patent
LigandPNGBDBM50240376(n-octylgallate | 3,4,5-Trihydroxy-benzoic acid oct...)
Affinity DataIC50: 105nMAssay Description:Table 1 summarises the concentration of inhibitor required to reduce the respiration of purified recombinant AOX protein by 50%. Respiration was meas...More data for this Ligand-Target Pair
In DepthDetails
US Patent

TargetUbiquinol oxidase 1, mitochondrial(Voodoo lily)
Alternox Scientific

US Patent
LigandPNGBDBM50240376(n-octylgallate | 3,4,5-Trihydroxy-benzoic acid oct...)
Affinity DataIC50: 1.40E+3nMAssay Description:Table 1 summarises the concentration of inhibitor required to reduce the respiration of purified recombinant AOX protein by 50%. Respiration was meas...More data for this Ligand-Target Pair
In DepthDetails
US Patent