BindingDB PrimarySearch

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::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 17 IC50 1 Kd

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 21 hits for monomerid = 50327036
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Histone deacetylase (Homo sapiens (Human))	BDBM50327036 ((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	135	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hacettepe University Curated by ChEMBL					Assay Description Inhibition of HDAC in human Hela cells nuclear extracts by fluorimetric assay				Bioorg Med Chem 17: 5219-28 (2009) Article DOI: 10.1016/j.bmc.2009.05.042 BindingDB Entry DOI: 10.7270/Q22F7R82
Hacettepe University Curated by ChEMBL					More data for this Ligand-Target Pair
Protein-tyrosine phosphatase 1B (Homo sapiens (Human))	BDBM50327036 ((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	1.51E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Non-competitive inhibition of PTP1B (unknown origin) using p-NPP as substrate by Lineweaver-Burk plot analysis				Bioorg Med Chem Lett 28: 1194-1197 (2018) Article DOI: 10.1016/j.bmcl.2018.02.052 BindingDB Entry DOI: 10.7270/Q20Z75V6
China Pharmaceutical University Curated by ChEMBL					More data for this Ligand-Target Pair
Protein tyrosine phosphatase 1B (PTP1B) (Homo sapiens (Human))	BDBM50327036 ((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...) Show SMILES Show InChI	PDB GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	8.20E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Washington College					Assay 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...				Biochemistry 56: 96-106 (2017) Article DOI: 10.1021/acs.biochem.6b01025 BindingDB Entry DOI: 10.7270/Q2JW8CQJ
Washington College					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 integrase (Human immunodeficiency virus 1)	BDBM50327036 ((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...) Show SMILES Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.13E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute Curated by ChEMBL					Assay Description Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 2				J Med Chem 40: 942-51 (1997) Article DOI: 10.1021/jm960759e BindingDB Entry DOI: 10.7270/Q2NK3FPV
National Cancer Institute Curated by ChEMBL					More data for this Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10) (Homo sapiens (Human))	BDBM50327036 ((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	7.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
Gifu Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by sp...				Eur J Med Chem 48: 321-9 (2012) Article DOI: 10.1016/j.ejmech.2011.12.034 BindingDB Entry DOI: 10.7270/Q2TT4RDB
Gifu Pharmaceutical University Curated by ChEMBL					More data for this Ligand-Target Pair
Histone deacetylase (Homo sapiens (Human))	BDBM50327036 ((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Sungkyunkwan University Curated by ChEMBL					Assay Description Inhibition of HDAC in human HeLa nuclear extract using fluor de lys as substrate after 10 to 15 mins by spectrofluorometry				Bioorg Med Chem Lett 26: 2365-9 (2016) BindingDB Entry DOI: 10.7270/Q2KH0Q6F
Sungkyunkwan University Curated by ChEMBL					More data for this Ligand-Target Pair
Histone deacetylase (Homo sapiens (Human))	BDBM50327036 ((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Sungkyunkwan University Curated by ChEMBL					Assay Description Inhibition of HDAC in human HeLa cells using Boc-Lys(AC)-AMC as substrate after 24 to 48 hrs by spectrofluorometry				Bioorg Med Chem Lett 26: 2365-9 (2016) BindingDB Entry DOI: 10.7270/Q2KH0Q6F
Sungkyunkwan University Curated by ChEMBL					More data for this Ligand-Target Pair
Beta-1,3-glucan synthase (Candida albicans)	BDBM50327036 ((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...) Show SMILES Show InChI	UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>9.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Inner Mongolia University Curated by ChEMBL					Assay Description Inhibition of Candida albicans 1,3 beta-D-glucan synthase				Bioorg Med Chem 18: 7009-14 (2010) Article DOI: 10.1016/j.bmc.2010.08.022 BindingDB Entry DOI: 10.7270/Q2DV1K28
Inner Mongolia University Curated by ChEMBL					More data for this Ligand-Target Pair
Aldose reductase (AR) (Homo sapiens (Human))	BDBM50327036 ((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
Gifu Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of human recombinant N-terminus His6-tagged AKR1B1 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by spe...				Eur J Med Chem 48: 321-9 (2012) Article DOI: 10.1016/j.ejmech.2011.12.034 BindingDB Entry DOI: 10.7270/Q2TT4RDB
Gifu Pharmaceutical University Curated by ChEMBL					More data for this Ligand-Target Pair
Aldose reductase (AR) (Homo sapiens (Human))	BDBM50327036 ((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
King's College London Curated by ChEMBL					Assay Description Inhibition of human recombinant aldose reductase using D-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured for ...				Bioorg Med Chem 20: 1251-8 (2012) Article DOI: 10.1016/j.bmc.2011.12.033 BindingDB Entry DOI: 10.7270/Q2639Q5V
King's College London Curated by ChEMBL					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 integrase (Human immunodeficiency virus 1)	BDBM50327036 ((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...) Show SMILES Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8.78E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute Curated by ChEMBL					Assay Description Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 1				J Med Chem 40: 942-51 (1997) Article DOI: 10.1021/jm960759e BindingDB Entry DOI: 10.7270/Q2NK3FPV
National Cancer Institute Curated by ChEMBL					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 integrase (Human immunodeficiency virus 1)	BDBM50327036 ((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...) Show SMILES Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	4.58E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer				J Med Chem 43: 2100-14 (2000) BindingDB Entry DOI: 10.7270/Q27D2VTS
University of California Curated by ChEMBL					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 integrase (Human immunodeficiency virus 1)	BDBM50327036 ((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...) Show SMILES Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	8.78E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing				J Med Chem 43: 2100-14 (2000) BindingDB Entry DOI: 10.7270/Q27D2VTS
University of California Curated by ChEMBL					More data for this Ligand-Target Pair
Aldose reductase (Rattus norvegicus)	BDBM50327036 ((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	950	n/a	n/a	n/a	n/a	n/a	n/a
Korean Institute of Oriental Medicine (KIOM) Curated by ChEMBL					Assay Description Inhibition of Sprague-Dawley rat lens aldose reductase				J Nat Prod 75: 267-70 (2012) Article DOI: 10.1021/np200646e BindingDB Entry DOI: 10.7270/Q2XS5WCH
					More data for this Ligand-Target Pair
Protein-tyrosine phosphatase 1B (Homo sapiens (Human))	BDBM50327036 ((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.11E+4	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of PTP1B (unknown origin)				Bioorg Med Chem Lett 28: 1194-1197 (2018) Article DOI: 10.1016/j.bmcl.2018.02.052 BindingDB Entry DOI: 10.7270/Q20Z75V6
China Pharmaceutical University Curated by ChEMBL					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2 (Homo sapiens (Human))	BDBM50327036 ((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	7.79E+4	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of TCPTP (unknown origin)				Bioorg Med Chem Lett 28: 1194-1197 (2018) Article DOI: 10.1016/j.bmcl.2018.02.052 BindingDB Entry DOI: 10.7270/Q20Z75V6
China Pharmaceutical University Curated by ChEMBL					More data for this Ligand-Target Pair
Histone deacetylase (Homo sapiens (Human))	BDBM50327036 ((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...) Show SMILES Show InChI	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.75E+5	n/a	n/a	n/a	n/a	n/a	n/a
Hacettepe University Curated by ChEMBL					Assay Description Inhibition of HDAC in human Hela cells nuclear extracts by fluorimetric assay				Bioorg Med Chem 17: 5219-28 (2009) Article DOI: 10.1016/j.bmc.2009.05.042 BindingDB Entry DOI: 10.7270/Q22F7R82
Hacettepe University Curated by ChEMBL					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 integrase (Human immunodeficiency virus 1)	BDBM50327036 ((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...) Show SMILES Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5.82E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute Curated by ChEMBL					Assay Description Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 2				J Med Chem 40: 942-51 (1997) Article DOI: 10.1021/jm960759e BindingDB Entry DOI: 10.7270/Q2NK3FPV
National Cancer Institute Curated by ChEMBL					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 integrase (Human immunodeficiency virus 1)	BDBM50327036 ((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...) Show SMILES Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.58E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute Curated by ChEMBL					Assay Description Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 1				J Med Chem 40: 942-51 (1997) Article DOI: 10.1021/jm960759e BindingDB Entry DOI: 10.7270/Q2NK3FPV
National Cancer Institute Curated by ChEMBL					More data for this Ligand-Target Pair
Beta amyloid A4 protein (Homo sapiens (Human))	BDBM50327036 ((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	9.29E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Tsukuba Curated by ChEMBL					Assay Description Inhibition of human amyloid beta (1 to 42) aggregation after 24 hrs by thioflavin-T fluorescence assay				Bioorg Med Chem 20: 5844-9 (2012) Article DOI: 10.1016/j.bmc.2012.08.001 BindingDB Entry DOI: 10.7270/Q2M048BH
University of Tsukuba Curated by ChEMBL					More data for this Ligand-Target Pair
Protein tyrosine phosphatase 1B (PTP1B) (Homo sapiens (Human))	BDBM50327036 ((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...) Show SMILES Show InChI	PDB GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	1.50E+6	n/a	n/a	n/a	n/a	n/a
Washington College					Assay 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...				Biochemistry 56: 96-106 (2017) Article DOI: 10.1021/acs.biochem.6b01025 BindingDB Entry DOI: 10.7270/Q2JW8CQJ
Washington College					More data for this Ligand-Target Pair