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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 235.6
BDBM28908
Wt: 232.2
BDBM75463
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Wt: 205.2
BDBM75472
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Wt: 236.2
BDBM75519
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Wt: 233.6
BDBM75529
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Wt: 227.2
BDBM75495
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Wt: 189.1
BDBM81975
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Wt: 237.0
BDBM50408355
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Wt: 237.0
BDBM50408297
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Wt: 168.1
BDBM50408362
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Wt: 237.0
BDBM50408312
Wt: 202.6
BDBM50408382
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Wt: 218.6
BDBM50408327
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Wt: 202.6
BDBM50408328
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Wt: 202.6
BDBM50408289
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Displayed 1 to 15 (of 235 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 41 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Glutamate-NMDA


(RAT)
BDBM81975
PNG
(4-hydroxyquinoline-2-carboxylic acid | CAS_492-27-...)
Show SMILES OC(=O)c1cc(O)c2ccccc2n1
Show InChI InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
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5.40E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the ability to displace [3H]-glycine, by greater than 50%, from NMDA receptor of rat cortical membranes at a dose of 10 microM


Bioorg Med Chem Lett 3: 81-84 (1993)


Article DOI: 10.1016/S0960-894X(00)80096-7
BindingDB Entry DOI: 10.7270/Q2MK6CTN
More data for this
Ligand-Target Pair
Glutamate-NMDA


(RAT)
BDBM81975
PNG
(4-hydroxyquinoline-2-carboxylic acid | CAS_492-27-...)
Show SMILES OC(=O)c1cc(O)c2ccccc2n1
Show InChI InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
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5.40E+3n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace strychnine-insensitive [3H]-glycine binding to rat cortical membranes.


J Med Chem 35: 3423-5 (1992)


Article DOI: 10.1021/jm00096a019
BindingDB Entry DOI: 10.7270/Q2RR1X68
More data for this
Ligand-Target Pair
Glutamate-NMDA


(RAT)
BDBM81975
PNG
(4-hydroxyquinoline-2-carboxylic acid | CAS_492-27-...)
Show SMILES OC(=O)c1cc(O)c2ccccc2n1
Show InChI InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
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>1.00E+4n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by PDSP Ki Database




Br J Pharmacol 95: 932-8 (1988)


BindingDB Entry DOI: 10.7270/Q2Z036NF
More data for this
Ligand-Target Pair
Glutamate-NMDA


(RAT)
BDBM81975
PNG
(4-hydroxyquinoline-2-carboxylic acid | CAS_492-27-...)
Show SMILES OC(=O)c1cc(O)c2ccccc2n1
Show InChI InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
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>1.00E+4n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by PDSP Ki Database




Br J Pharmacol 95: 932-8 (1988)


BindingDB Entry DOI: 10.7270/Q2Z036NF
More data for this
Ligand-Target Pair
G-protein coupled receptor 35


(Homo sapiens)
BDBM81975
PNG
(4-hydroxyquinoline-2-carboxylic acid | CAS_492-27-...)
Show SMILES OC(=O)c1cc(O)c2ccccc2n1
Show InChI InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
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1.37E+5n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis


J Med Chem 56: 7084-99 (2013)

Checked by Author
Article DOI: 10.1021/jm4009373
BindingDB Entry DOI: 10.7270/Q2G16280
More data for this
Ligand-Target Pair
Vesicular glutamate transporter 3


(Rattus norvegicus)
BDBM81975
PNG
(4-hydroxyquinoline-2-carboxylic acid | CAS_492-27-...)
Show SMILES OC(=O)c1cc(O)c2ccccc2n1
Show InChI InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
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1.30E+6n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Vesicular glutamate transporter (VGLUT)


J Med Chem 45: 2260-76 (2002)


Article DOI: 10.1021/jm010261z
BindingDB Entry DOI: 10.7270/Q2NK3FRR
More data for this
Ligand-Target Pair
SUMO/sentrin specific peptidase family member 8


(Homo sapiens)
BDBM75463
PNG
(11-indeno[1,2-b]quinoxalinone | MLS000067615 | SMR...)
Show SMILES O=C1c2ccccc2-c2nc3ccccc3nc12
Show InChI InChI=1S/C15H8N2O/c18-15-10-6-2-1-5-9(10)13-14(15)17-12-8-4-3-7-11(12)16-13/h1-8H
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n/an/a 5.17E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2JM2870
More data for this
Ligand-Target Pair
SUMO/sentrin specific peptidase family member 8


(Homo sapiens)
BDBM75463
PNG
(11-indeno[1,2-b]quinoxalinone | MLS000067615 | SMR...)
Show SMILES O=C1c2ccccc2-c2nc3ccccc3nc12
Show InChI InChI=1S/C15H8N2O/c18-15-10-6-2-1-5-9(10)13-14(15)17-12-8-4-3-7-11(12)16-13/h1-8H
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n/an/a 5.17E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2P849HJ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-7 subunit


(Homo sapiens (human))
BDBM81975
PNG
(4-hydroxyquinoline-2-carboxylic acid | CAS_492-27-...)
Show SMILES OC(=O)c1cc(O)c2ccccc2n1
Show InChI InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
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n/an/a 7.00E+3n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of alpha7 nAChR (unknown origin)


J Med Chem 56: 5182-97 (2013)


Article DOI: 10.1021/jm400587g
BindingDB Entry DOI: 10.7270/Q20C4X5B
More data for this
Ligand-Target Pair
Ionotropic glutamate receptor NMDA 1/2D


(RAT)
BDBM81975
PNG
(4-hydroxyquinoline-2-carboxylic acid | CAS_492-27-...)
Show SMILES OC(=O)c1cc(O)c2ccccc2n1
Show InChI InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
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n/an/a 4.02E+4n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]-MK-801 binding to a N-methyl-D-aspartic acid(NMDA) receptor in glycine-sensitive rat cortical membranes.


J Med Chem 35: 3423-5 (1992)


Article DOI: 10.1021/jm00096a019
BindingDB Entry DOI: 10.7270/Q2RR1X68
More data for this
Ligand-Target Pair
α-glucosidase


(Saccharomyces cerevisiae S288c (Baker's yeast))
BDBM75463
PNG
(11-indeno[1,2-b]quinoxalinone | MLS000067615 | SMR...)
Show SMILES O=C1c2ccccc2-c2nc3ccccc3nc12
Show InChI InChI=1S/C15H8N2O/c18-15-10-6-2-1-5-9(10)13-14(15)17-12-8-4-3-7-11(12)16-13/h1-8H
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n/an/a 6.25E+4n/an/an/an/an/an/a



University of the Punjab

Curated by ChEMBL


Assay Description
Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 10 mins measured a...


Bioorg Med Chem 22: 1195-200 (2014)


Article DOI: 10.1016/j.bmc.2013.12.024
BindingDB Entry DOI: 10.7270/Q2F1916H
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM28908
PNG
(N-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]acetamide | ...)
Show SMILES CC(=O)Nc1cc(n[nH]1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C11H10ClN3O/c1-7(16)13-11-6-10(14-15-11)8-2-4-9(12)5-3-8/h2-6H,1H3,(H2,13,14,15,16)
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n/an/an/an/a 1.80E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM75519
PNG
((3-aminophenyl)-quinazolin-4-yl-amine;hydrochlorid...)
Show SMILES Nc1cccc(Nc2ncnc3ccccc23)c1
Show InChI InChI=1S/C14H12N4/c15-10-4-3-5-11(8-10)18-14-12-6-1-2-7-13(12)16-9-17-14/h1-9H,15H2,(H,16,17,18)
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n/an/an/an/a 3.58E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM75529
PNG
(MLS001198267 | N-(3-chlorophenyl)-3-pyridazinecarb...)
Show SMILES Clc1cccc(NC(=O)c2cccnn2)c1
Show InChI InChI=1S/C11H8ClN3O/c12-8-3-1-4-9(7-8)14-11(16)10-5-2-6-13-15-10/h1-7H,(H,14,16)
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n/an/an/an/a 583n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM75495
PNG
(2-(4-methylanilino)-3-pyridinecarboxamide | 2-(4-m...)
Show SMILES Cc1ccc(Nc2ncccc2C(N)=O)cc1
Show InChI InChI=1S/C13H13N3O/c1-9-4-6-10(7-5-9)16-13-11(12(14)17)3-2-8-15-13/h2-8H,1H3,(H2,14,17)(H,15,16)
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n/an/an/an/a 6.74E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: UT Southwestern Assay Provider: David Mangelsdorf,...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2ZP44SP
More data for this
Ligand-Target Pair
G-protein coupled receptor 35


(Homo sapiens)
BDBM81975
PNG
(4-hydroxyquinoline-2-carboxylic acid | CAS_492-27-...)
Show SMILES OC(=O)c1cc(O)c2ccccc2n1
Show InChI InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
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n/an/an/an/a 3.92E+4n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Agonist activity at human GPR35 expressed in CHO cells assessed as increase in intracellular Ca2+ measured over 20 secs by Aequorin assay


J Med Chem 56: 7084-99 (2013)

Checked by Author
Article DOI: 10.1021/jm4009373
BindingDB Entry DOI: 10.7270/Q2G16280
More data for this
Ligand-Target Pair
G-protein coupled receptor 35


(Homo sapiens)
BDBM81975
PNG
(4-hydroxyquinoline-2-carboxylic acid | CAS_492-27-...)
Show SMILES OC(=O)c1cc(O)c2ccccc2n1
Show InChI InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
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n/an/an/an/a 1.52E+5n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Agonist activity at human GPR35 by DMR assay


J Med Chem 56: 7084-99 (2013)

Checked by Author
Article DOI: 10.1021/jm4009373
BindingDB Entry DOI: 10.7270/Q2G16280
More data for this
Ligand-Target Pair
G-protein coupled receptor 35


(Homo sapiens)
BDBM81975
PNG
(4-hydroxyquinoline-2-carboxylic acid | CAS_492-27-...)
Show SMILES OC(=O)c1cc(O)c2ccccc2n1
Show InChI InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
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n/an/an/an/a 2.17E+5n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporte...


J Med Chem 56: 5182-97 (2013)


Article DOI: 10.1021/jm400587g
BindingDB Entry DOI: 10.7270/Q20C4X5B
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM81975
PNG
(4-hydroxyquinoline-2-carboxylic acid | CAS_492-27-...)
Show SMILES OC(=O)c1cc(O)c2ccccc2n1
Show InChI InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
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n/an/an/an/a 300n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Activation of AHR (unknown origin)


J Med Chem 56: 5182-97 (2013)


Article DOI: 10.1021/jm400587g
BindingDB Entry DOI: 10.7270/Q20C4X5B
More data for this
Ligand-Target Pair
G protein-coupled receptor GPR35


(Rattus norvegicus)
BDBM81975
PNG
(4-hydroxyquinoline-2-carboxylic acid | CAS_492-27-...)
Show SMILES OC(=O)c1cc(O)c2ccccc2n1
Show InChI InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
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n/an/an/an/a 6.60E+4n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Agonist activity at rat GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter ...


J Med Chem 56: 5182-97 (2013)


Article DOI: 10.1021/jm400587g
BindingDB Entry DOI: 10.7270/Q20C4X5B
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM50408289
PNG
(CHEMBL139587)
Show SMILES Clc1cccc2c1oc1ccccc21
Show InChI InChI=1S/C12H7ClO/c13-10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h1-7H
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n/an/an/an/a 1.00E+6n/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM50408297
PNG
(CHEMBL140187)
Show SMILES Clc1ccc2oc3ccc(Cl)cc3c2c1
Show InChI InChI=1S/C12H6Cl2O/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-6H
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n/an/an/an/a 2.57E+5n/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM50408312
PNG
(CHEMBL139585)
Show SMILES Clc1cc2oc3ccccc3c2cc1Cl
Show InChI InChI=1S/C12H6Cl2O/c13-9-5-8-7-3-1-2-4-11(7)15-12(8)6-10(9)14/h1-6H
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n/an/an/an/a 4.72E+3n/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM50408327
PNG
(CHEMBL137620)
Show SMILES Clc1cccc2Oc3ccccc3Oc12
Show InChI InChI=1S/C12H7ClO2/c13-8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H
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n/an/an/an/a 1.00E+5n/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM50408328
PNG
(CHEMBL344922)
Show SMILES Clc1ccc2oc3ccccc3c2c1
Show InChI InChI=1S/C12H7ClO/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H
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n/an/an/an/a 2.80E+5n/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM50408355
PNG
(CHEMBL343500)
Show SMILES Clc1ccc2oc3c(Cl)cccc3c2c1
Show InChI InChI=1S/C12H6Cl2O/c13-7-4-5-11-9(6-7)8-2-1-3-10(14)12(8)15-11/h1-6H
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n/an/an/an/a 2.46E+5n/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM50408362
PNG
(DIBENZOFURAN)
Show SMILES c1ccc2c(c1)oc1ccccc21
Show InChI InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H
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n/an/an/an/a 1.00E+6n/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM50408382
PNG
(CHEMBL139588)
Show SMILES Clc1ccc2c(c1)oc1ccccc21
Show InChI InChI=1S/C12H7ClO/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h1-7H
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n/an/an/an/a 4.20E+4n/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)


J Med Chem 40: 4360-71 (1998)


Article DOI: 10.1021/jm970488n
BindingDB Entry DOI: 10.7270/Q2BZ6784
More data for this
Ligand-Target Pair
G-protein coupled receptor 35


(Homo sapiens)
BDBM81975
PNG
(4-hydroxyquinoline-2-carboxylic acid | CAS_492-27-...)
Show SMILES OC(=O)c1cc(O)c2ccccc2n1
Show InChI InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
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n/an/an/an/a 1.52E+5n/an/an/an/a



Corning Inc.

Curated by ChEMBL


Assay Description
Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay


Bioorg Med Chem Lett 22: 4148-52 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.057
BindingDB Entry DOI: 10.7270/Q2C53MW0
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM75495
PNG
(2-(4-methylanilino)-3-pyridinecarboxamide | 2-(4-m...)
Show SMILES Cc1ccc(Nc2ncccc2C(N)=O)cc1
Show InChI InChI=1S/C13H13N3O/c1-9-4-6-10(7-5-9)16-13-11(12(14)17)3-2-8-15-13/h2-8H,1H3,(H2,14,17)(H,15,16)
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n/an/an/an/a 1.36E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM75472
PNG
(3-amino-2-benzofurancarboxylic acid ethyl ester | ...)
Show SMILES CCOC(=O)c1oc2ccccc2c1N
Show InChI InChI=1S/C11H11NO3/c1-2-14-11(13)10-9(12)7-5-3-4-6-8(7)15-10/h3-6H,2,12H2,1H3
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n/an/an/an/a 7.43E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM75463
PNG
(11-indeno[1,2-b]quinoxalinone | MLS000067615 | SMR...)
Show SMILES O=C1c2ccccc2-c2nc3ccccc3nc12
Show InChI InChI=1S/C15H8N2O/c18-15-10-6-2-1-5-9(10)13-14(15)17-12-8-4-3-7-11(12)16-13/h1-8H
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n/an/an/an/a 1.22E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM75529
PNG
(MLS001198267 | N-(3-chlorophenyl)-3-pyridazinecarb...)
Show SMILES Clc1cccc(NC(=O)c2cccnn2)c1
Show InChI InChI=1S/C11H8ClN3O/c12-8-3-1-4-9(7-8)14-11(16)10-5-2-6-13-15-10/h1-7H,(H,14,16)
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n/an/an/an/a>1.16E+5n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2Q23XQJ
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM75519
PNG
((3-aminophenyl)-quinazolin-4-yl-amine;hydrochlorid...)
Show SMILES Nc1cccc(Nc2ncnc3ccccc23)c1
Show InChI InChI=1S/C14H12N4/c15-10-4-3-5-11(8-10)18-14-12-6-1-2-7-13(12)16-9-17-14/h1-9H,15H2,(H,16,17,18)
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n/an/an/an/a>1.16E+5n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2Q23XQJ
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM28908
PNG
(N-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]acetamide | ...)
Show SMILES CC(=O)Nc1cc(n[nH]1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C11H10ClN3O/c1-7(16)13-11-6-10(14-15-11)8-2-4-9(12)5-3-8/h2-6H,1H3,(H2,13,14,15,16)
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n/an/an/an/a 7.47E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2Q23XQJ
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM75495
PNG
(2-(4-methylanilino)-3-pyridinecarboxamide | 2-(4-m...)
Show SMILES Cc1ccc(Nc2ncccc2C(N)=O)cc1
Show InChI InChI=1S/C13H13N3O/c1-9-4-6-10(7-5-9)16-13-11(12(14)17)3-2-8-15-13/h2-8H,1H3,(H2,14,17)(H,15,16)
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n/an/an/an/a>1.16E+5n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2Q23XQJ
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM75472
PNG
(3-amino-2-benzofurancarboxylic acid ethyl ester | ...)
Show SMILES CCOC(=O)c1oc2ccccc2c1N
Show InChI InChI=1S/C11H11NO3/c1-2-14-11(13)10-9(12)7-5-3-4-6-8(7)15-10/h3-6H,2,12H2,1H3
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n/an/an/an/a>1.16E+5n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2Q23XQJ
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM75463
PNG
(11-indeno[1,2-b]quinoxalinone | MLS000067615 | SMR...)
Show SMILES O=C1c2ccccc2-c2nc3ccccc3nc12
Show InChI InChI=1S/C15H8N2O/c18-15-10-6-2-1-5-9(10)13-14(15)17-12-8-4-3-7-11(12)16-13/h1-8H
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n/an/an/an/a>1.16E+5n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2Q23XQJ
More data for this
Ligand-Target Pair
G-protein coupled receptor 35


(Homo sapiens)
BDBM81975
PNG
(4-hydroxyquinoline-2-carboxylic acid | CAS_492-27-...)
Show SMILES OC(=O)c1cc(O)c2ccccc2n1
Show InChI InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
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n/an/an/an/a>5.00E+5n/an/an/an/a



Corning Inc.

Curated by ChEMBL


Assay Description
Agonist activity at GPR35 in human U20S cells expressing beta-lactamase and Gal4-VP16 transcription factor assessed as beta arrestin translocation af...


Bioorg Med Chem Lett 22: 4148-52 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.057
BindingDB Entry DOI: 10.7270/Q2C53MW0
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM28908
PNG
(N-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]acetamide | ...)
Show SMILES CC(=O)Nc1cc(n[nH]1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C11H10ClN3O/c1-7(16)13-11-6-10(14-15-11)8-2-4-9(12)5-3-8/h2-6H,1H3,(H2,13,14,15,16)
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n/an/an/an/an/an/an/a7.422



Absolute Science, Inc.



Assay Description
Reactions between recombinant BoNTA-LC and fluorescent peptide substrate were carried out in 96-well microplates. Reaction progress was measured cont...


Bioorg Med Chem 17: 3072-9 (2009)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q2G44NMS
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (human))
BDBM28908
PNG
(N-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]acetamide | ...)
Show SMILES CC(=O)Nc1cc(n[nH]1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C11H10ClN3O/c1-7(16)13-11-6-10(14-15-11)8-2-4-9(12)5-3-8/h2-6H,1H3,(H2,13,14,15,16)
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n/an/an/an/a 2.38E+4n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: GSK3beta, dose response, kinase, inhibition, HTS Assay Overview: The glycogen synthase kinase-3 beta (GSK-3b) is a known master regulator f...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2TX3CTT
More data for this
Ligand-Target Pair