BDBM50029207 (E)-3-(3,4-Dihydroxy-phenyl)-acrylic acid phenethyl ester::(E)-phenethyl 3-(3,4-dihydroxyphenyl)acrylate::3-(3,4-Dihydroxy-phenyl)-acrylic acid phenethyl ester::CAPE::CHEMBL319244::caffeic acid phenethyl ester::caffeic acid phenethylester::caffeic acid phenylethyl ester::caffeic acid phenylethylester::caffeic acidphenethylester::phenethyl 3-(3,4-dihydroxyphenyl)acrylate::phenethyl caffeate

SMILES Oc1ccc(\C=C\C(=O)OCCc2ccccc2)cc1O

InChI Key InChIKey=SWUARLUWKZWEBQ-UHFFFAOYSA-N

Data  1 KI  24 IC50  2 EC50

PDB links: 4 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
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Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 27 hits for monomerid = 50029207   

TargetAldo-keto reductase family 1 member C1(Human)
Gifu Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50029207(phenethyl 3-(3,4-dihydroxyphenyl)acrylate | caffei...)
Affinity DataIC50: 1.30E+4nMAssay Description:Inhibition of human recombinant GST-tagged AKR1C1 expressed in Escherichia coli using S-tetralol as substrate by fluorometryMore 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
LigandPNGBDBM50029207(phenethyl 3-(3,4-dihydroxyphenyl)acrylate | caffei...)
Affinity DataIC50: 2.58E+4nMAssay 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)
TargetAldo-keto reductase family 1 member C1(Human)
Gifu Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50029207(phenethyl 3-(3,4-dihydroxyphenyl)acrylate | caffei...)
Affinity DataIC50: 2.92E+4nMAssay 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 C3(Human)
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50029207(phenethyl 3-(3,4-dihydroxyphenyl)acrylate | caffei...)
Affinity DataIC50: 3.71E+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 C4(Human)
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50029207(phenethyl 3-(3,4-dihydroxyphenyl)acrylate | caffei...)
Affinity DataIC50: 8.25E+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 B1(Human)
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50029207(phenethyl 3-(3,4-dihydroxyphenyl)acrylate | caffei...)
Affinity DataIC50: 3.56E+3nMAssay 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 B10(Human)
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50029207(phenethyl 3-(3,4-dihydroxyphenyl)acrylate | caffei...)
Affinity DataIC50: 390nMAssay 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
PubMedPDB3D3D Structure (crystal)
TargetAldo-keto reductase family 1 member A1(Human)
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50029207(phenethyl 3-(3,4-dihydroxyphenyl)acrylate | caffei...)
Affinity DataIC50: 5.00E+4nMAssay 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
TargetPolyunsaturated fatty acid 5-lipoxygenase(Human)
Universite de Moncton

Curated by ChEMBL
LigandPNGBDBM50029207(phenethyl 3-(3,4-dihydroxyphenyl)acrylate | caffei...)
Affinity DataIC50: 970nMAssay Description:Inhibition of 5-LO in human PMNL cells assessed as reduction in leukotriene formation preincubated for 5 mins followed by thapsigargin stimulation me...More data for this Ligand-Target Pair
In DepthDetails Article
PubMed
TargetPolyunsaturated fatty acid 5-lipoxygenase(Human)
Universite de Moncton

Curated by ChEMBL
LigandPNGBDBM50029207(phenethyl 3-(3,4-dihydroxyphenyl)acrylate | caffei...)
Affinity DataIC50: 970nMAssay Description:Inhibition of 5-LO in human PMNL cells assessed as reduction in leukotriene formation preincubated for 5 mins followed by thapsigargin stimulation me...More data for this Ligand-Target Pair
In DepthDetails Article
PubMed
TargetIntegrase(Human immunodeficiency virus type 1)
Zhejiang University

Curated by ChEMBL
LigandPNGBDBM50029207(phenethyl 3-(3,4-dihydroxyphenyl)acrylate | caffei...)
Affinity DataIC50: 1.00E+5nMAssay Description:Inhibition of HIV1 integrase by ELISAMore data for this Ligand-Target Pair
In DepthDetails Article
PubMed
TargetAmyloid-beta precursor protein(Human)
Muroran Institute of Technology

Curated by ChEMBL
LigandPNGBDBM50029207(phenethyl 3-(3,4-dihydroxyphenyl)acrylate | caffei...)
Affinity DataEC50:  8.41E+3nMAssay Description:Inhibition of QD-labeled amyloid beta (1 to 42) (unknown origin) aggregation after 24 hrs by inverted fluorescence microscopic methodMore data for this Ligand-Target Pair
In DepthDetails Article
PubMed
TargetPolyunsaturated fatty acid lipoxygenase ALOX15(Human)
Universidad De Chile

Curated by ChEMBL
LigandPNGBDBM50029207(phenethyl 3-(3,4-dihydroxyphenyl)acrylate | caffei...)
Affinity DataIC50: 130nMAssay Description:Inhibition of thapsigargin-stimulated 15-LOX in human primary polymorphonuclear leukocytes using arachidonic acid as substrate preincubated for 5 min...More data for this Ligand-Target Pair
In DepthDetails Article
PubMed
TargetAldo-keto reductase family 1 member C2(Human)
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50029207(phenethyl 3-(3,4-dihydroxyphenyl)acrylate | caffei...)
Affinity DataIC50: 6.00E+3nMAssay Description:Inhibition of human recombinant AKR1C2 expressed in Escherichia coli using S-tetralol as substrate by fluorometryMore data for this Ligand-Target Pair
In DepthDetails Article
PubMedPDB3D3D Structure (crystal)
TargetAldo-keto reductase family 1 member B10(Human)
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50029207(phenethyl 3-(3,4-dihydroxyphenyl)acrylate | caffei...)
Affinity DataIC50: 80nMpH: 7.0Assay Description:The IC50-activity assays were carried out on the basis of the quantification of the NADPH consumption that takes place when the enzyme catalyzes the ...More data for this Ligand-Target Pair
In DepthDetails Article
PubMedPDB3D3D Structure (crystal)
TargetAldo-keto reductase family 1 member C4(Human)
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50029207(phenethyl 3-(3,4-dihydroxyphenyl)acrylate | caffei...)
Affinity DataIC50: 2.30E+3nMAssay Description:Inhibition of human recombinant GST-tagged AKR1C4 expressed in Escherichia coli using S-tetralol as substrate by fluorometryMore data for this Ligand-Target Pair
In DepthDetails Article
PubMed
TargetAldo-keto reductase family 1 member C3(Human)
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50029207(phenethyl 3-(3,4-dihydroxyphenyl)acrylate | caffei...)
Affinity DataIC50: 1.70E+3nMAssay Description:Inhibition of human recombinant AKR1C3 expressed in Escherichia coli JM109 cells using S-tetralol as substrate by fluorometryMore data for this Ligand-Target Pair
In DepthDetails Article
PubMedPDB3D3D Structure (crystal)
TargetProstaglandin G/H synthase 2(Human)
Uppsala University

Curated by ChEMBL
LigandPNGBDBM50029207(phenethyl 3-(3,4-dihydroxyphenyl)acrylate | caffei...)
Affinity DataIC50: 8.20E+4nMAssay Description:Inhibition of COX2More data for this Ligand-Target Pair
In DepthDetails Article
PubMed
TargetProstaglandin G/H synthase 1(Human)
Uppsala University

Curated by ChEMBL
LigandPNGBDBM50029207(phenethyl 3-(3,4-dihydroxyphenyl)acrylate | caffei...)
Affinity DataIC50: 5.80E+4nMAssay Description:Inhibition of COX1More data for this Ligand-Target Pair
In DepthDetails Article
PubMed
TargetIntegrase(Human immunodeficiency virus type 1)
University of Tennessee Health Science Center

Curated by ChEMBL
LigandPNGBDBM50029207(phenethyl 3-(3,4-dihydroxyphenyl)acrylate | caffei...)
Affinity DataIC50: 7.08E+3nMAssay Description:Inhibitory activity against HIV-1 Integrase (HIV-1-IN)More data for this Ligand-Target Pair
In DepthDetails Article
PubMed
TargetIntegrase(Human immunodeficiency virus type 1)
University of Tennessee Health Science Center

Curated by ChEMBL
LigandPNGBDBM50029207(phenethyl 3-(3,4-dihydroxyphenyl)acrylate | caffei...)
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibitory concentration against HIV-1 integrase by strand transfer methodMore data for this Ligand-Target Pair
In DepthDetails Article
PubMed
TargetAldo-keto reductase family 1 member B1(Human)
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50029207(phenethyl 3-(3,4-dihydroxyphenyl)acrylate | caffei...)
Affinity DataIC50: 570nMAssay Description:Inhibition of human recombinant N-terminus His6-tagged AKR1B1 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by spe...More data for this Ligand-Target Pair
In DepthDetails Article
PubMed
TargetTransthyretin(Human)
University of Toyama

Curated by ChEMBL
LigandPNGBDBM50029207(phenethyl 3-(3,4-dihydroxyphenyl)acrylate | caffei...)
Affinity DataEC50:  8.60E+3nMAssay Description:Inhibition of TTR V30M mutant (unknown origin) expressed in Escherichia coli assessed as inhibition of amyloid fibril formation by fluorescence assayMore data for this Ligand-Target Pair
In DepthDetails Article
PubMedPDB3D3D Structure (crystal)
TargetAldo-keto reductase family 1 member B10(Human)
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50029207(phenethyl 3-(3,4-dihydroxyphenyl)acrylate | caffei...)
Affinity DataIC50: 80nMAssay Description:Inhibition of human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by sp...More data for this Ligand-Target Pair
In DepthDetails Article
PubMedPDB3D3D Structure (crystal)
TargetIntegrase(Human immunodeficiency virus type 1)
University of Tennessee Health Science Center

Curated by ChEMBL
LigandPNGBDBM50029207(phenethyl 3-(3,4-dihydroxyphenyl)acrylate | caffei...)
Affinity DataIC50: 4.20E+4nMAssay Description:Inhibitory concentration to inhibit HIV-1 integrase by 3' -processing methodMore data for this Ligand-Target Pair
In DepthDetails Article
PubMed
TargetIntegrase(Human immunodeficiency virus type 1)
University of Tennessee Health Science Center

Curated by ChEMBL
LigandPNGBDBM50029207(phenethyl 3-(3,4-dihydroxyphenyl)acrylate | caffei...)
Affinity DataIC50: 7.00E+3nMAssay Description:In vitro inhibitory activity against HIV-1 integrase.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
LigandPNGBDBM50029207(phenethyl 3-(3,4-dihydroxyphenyl)acrylate | caffei...)
Affinity DataKi:  46nMAssay Description:Mixed-type inhibition at human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as inhibition of NADP+ link...More data for this Ligand-Target Pair
In DepthDetails Article
PubMedPDB3D3D Structure (crystal)