BDBM50327036 (1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid::(1S,3R,4R,5R)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid::(1S,3R,4R,5R,E)-3-(3-(3,4-dihydroxyphenyl)acryloyloxy)-1,4,5-trihydroxycyclohexanecarboxylic acid::3-[(E)-3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid::3-[3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid::5-O-caffeoylquinic acid::5-caffeoyl quinic acid::CHEMBL284616::Caffeoylquinic acid::Chlorogenic acid (CGA)::Chlorogenicacid::NSC-407296::US11866416, Example 10::chlorogenic acid

SMILES O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C(O)=O

InChI Key InChIKey=CWVRJTMFETXNAD-JUHZACGLSA-N

Data  3 KI  20 IC50  1 Kd

  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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Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 24 hits for monomerid = 50327036   

TargetHistone deacetylase(Homo sapiens (Human))
Hacettepe University

Curated by ChEMBL
LigandPNGBDBM50327036((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...)
Affinity DataKi:  135nMAssay Description:Inhibition of HDAC in human Hela cells nuclear extracts by fluorimetric assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetTyrosine-protein phosphatase non-receptor type 1(Homo sapiens (Human))
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50327036((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...)
Affinity DataKi:  1.51E+4nMAssay Description:Non-competitive inhibition of PTP1B (unknown origin) using p-NPP as substrate by Lineweaver-Burk plot analysisMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetTyrosine-protein phosphatase non-receptor type 1 [1-301](Homo sapiens (Human))
Washington College

LigandPNGBDBM50327036((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...)
Affinity DataKi:  8.20E+6nMAssay Description:Steady-state kinetic parameters were measured for PTP1B using p-nitrophenyl phosphate (pNPP, 0.5−40 mM) as the substrate in NMR buffer. The rat...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetIntegrase(Human immunodeficiency virus 1)
National Cancer Institute-Bethesda

Curated by ChEMBL
LigandPNGBDBM50327036((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...)
Affinity DataIC50:  3.13E+4nMAssay Description:Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 2More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAldo-keto reductase family 1 member B10(Homo sapiens (Human))
Gifu Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50327036((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...)
Affinity DataIC50:  7.90E+3nMAssay 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 ArticlePubMed
TargetHistone deacetylase(Homo sapiens (Human))
Hacettepe University

Curated by ChEMBL
LigandPNGBDBM50327036((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...)
Affinity DataIC50: >2.00E+5nMAssay Description:Inhibition of HDAC in human HeLa nuclear extract using fluor de lys as substrate after 10 to 15 mins by spectrofluorometryMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetHistone deacetylase(Homo sapiens (Human))
Hacettepe University

Curated by ChEMBL
LigandPNGBDBM50327036((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...)
Affinity DataIC50: >2.00E+5nMAssay Description:Inhibition of HDAC in human HeLa cells using Boc-Lys(AC)-AMC as substrate after 24 to 48 hrs by spectrofluorometryMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
Target1,3-beta-D-glucan synthase catalytic subunit(Candida albicans)
Inner Mongolia University

Curated by ChEMBL
LigandPNGBDBM50327036((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...)
Affinity DataIC50: >9.00E+4nMAssay Description:Inhibition of Candida albicans 1,3 beta-D-glucan synthaseMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
Gifu Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50327036((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...)
Affinity DataIC50:  300nMAssay 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 ArticlePubMed
TargetAldo-keto reductase family 1 member B1(Homo sapiens (Human))
Gifu Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50327036((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...)
Affinity DataIC50:  1.80E+3nMAssay Description:Inhibition of human recombinant aldose reductase using D-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured for ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetIntegrase(Human immunodeficiency virus 1)
National Cancer Institute-Bethesda

Curated by ChEMBL
LigandPNGBDBM50327036((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...)
Affinity DataIC50:  8.78E+4nMAssay Description:Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 1More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetIntegrase(Human immunodeficiency virus 1)
National Cancer Institute-Bethesda

Curated by ChEMBL
LigandPNGBDBM50327036((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...)
Affinity DataIC50:  4.58E+4nMAssay Description:Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transferMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetIntegrase(Human immunodeficiency virus 1)
National Cancer Institute-Bethesda

Curated by ChEMBL
LigandPNGBDBM50327036((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...)
Affinity DataIC50:  8.78E+4nMAssay Description:Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessingMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAldo-keto reductase family 1 member B1(Rattus norvegicus)
Korean Institute Of Oriental Medicine (Kiom)

Curated by ChEMBL
LigandPNGBDBM50327036((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...)
Affinity DataIC50:  950nMAssay Description:Inhibition of Sprague-Dawley rat lens aldose reductaseMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetTyrosine-protein phosphatase non-receptor type 1(Homo sapiens (Human))
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50327036((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...)
Affinity DataIC50:  1.11E+4nMAssay Description:Inhibition of PTP1B (unknown origin)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetTyrosine-protein phosphatase non-receptor type 2(Homo sapiens (Human))
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50327036((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...)
Affinity DataIC50:  7.79E+4nMAssay Description:Inhibition of TCPTP (unknown origin)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetHistone deacetylase(Homo sapiens (Human))
Hacettepe University

Curated by ChEMBL
LigandPNGBDBM50327036((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...)
Affinity DataIC50:  3.75E+5nMAssay Description:Inhibition of HDAC in human Hela cells nuclear extracts by fluorimetric assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAmyloid-beta precursor protein(Homo sapiens (Human))
University Of Tsukuba

Curated by ChEMBL
LigandPNGBDBM50327036((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...)
Affinity DataIC50:  9.29E+4nMAssay Description:Inhibition of human amyloid beta (1 to 42) aggregation after 24 hrs by thioflavin-T fluorescence assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetTyrosine-protein phosphatase non-receptor type 1(Homo sapiens (Human))
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50327036((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...)
Affinity DataIC50:  100nMAssay Description:Inhibition of PTP1B (unknown origin)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBiofilm regulatory protein A(Streptococcus mutans serotype c (strain ATCC 70061...)
Uab Research Foundation

US Patent
LigandPNGBDBM50327036((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...)
Affinity DataIC50:  5.18E+5nMAssay Description:A previously reported zymographic assay was utilized for the investigation of Gtf enzymatic activity, as described in Example 1. A 1:100 in fresh 5 m...More data for this Ligand-Target Pair
In DepthDetails US Patent
TargetIntegrase(Human immunodeficiency virus 1)
National Cancer Institute-Bethesda

Curated by ChEMBL
LigandPNGBDBM50327036((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...)
Affinity DataIC50:  5.82E+4nMAssay Description:Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 2More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetIntegrase(Human immunodeficiency virus 1)
National Cancer Institute-Bethesda

Curated by ChEMBL
LigandPNGBDBM50327036((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...)
Affinity DataIC50:  4.58E+4nMAssay Description:Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 1More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetSortase family protein(Staphylococcus aureus)TBA
LigandPNGBDBM50327036((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...)
Affinity DataIC50:  9.56E+4nMAssay Description:Inhibition of beta-hematin formation after 18 hrs by microtiter plate assayMore data for this Ligand-Target Pair
In DepthDetails PubMed
TargetTyrosine-protein phosphatase non-receptor type 1 [1-301](Homo sapiens (Human))
Washington College

LigandPNGBDBM50327036((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...)
Affinity DataKd:  1.50E+6nMAssay Description:NMR chemical shift perturbations of PTP1B resonances due to binding of CHA and CGA were monitored by acquiring a series of 1H−15N TROSY spectra...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed