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Compile Data Set for Download or QSAR

Found 362 hits Enz. Inhib. hit(s) with Target = 'Aryl hydrocarbon receptor'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Ah Receptor


(Mus musculus (Mouse))
BDBM23927
PNG
(2,3,7,8-Tetrachlorodibenzo-p-dioxin | 2,3,7,8-tetr...)
Show SMILES Clc1cc2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl
Show InChI InChI=1S/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H
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n/an/an/an/a 0.0300n/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Agonist activity at Ah receptor in genetically engineered mouse cells expressing firefly luciferase gene by CALUX transactivational assay


Bioorg Med Chem Lett 21: 6258-63 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.008
BindingDB Entry DOI: 10.7270/Q21836XD
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens (Human))
BDBM50541261
PNG
(CHEMBL4646273)
Show SMILES Cn1c2ccccc2c2cc3[nH]c4ccccc4c3c(C=O)c12
Show InChI InChI=1S/C20H14N2O/c1-22-18-9-5-3-6-12(18)14-10-17-19(15(11-23)20(14)22)13-7-2-4-8-16(13)21-17/h2-11,21H,1H3
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n/an/an/an/a 0.260n/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Agonist activity at AhR in human HepG2 cells assessed as induction of CYP1A1 expression after 24 hrs by ethoxyresorufin-O-deethylase assay


Bioorg Med Chem Lett 30: (2020)

More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens (Human))
BDBM50408372
PNG
(CHEMBL137408)
Show SMILES Clc1cc2Oc3cc(Cl)c(Br)cc3Oc2cc1Br
Show InChI InChI=1S/C12H4Br2Cl2O2/c13-5-1-9-11(3-7(5)15)18-12-4-8(16)6(14)2-10(12)17-9/h1-4H
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n/an/an/an/a 0.447n/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 (Human))
BDBM50408356
PNG
(CHEMBL136453)
Show SMILES Brc1ccc2Oc3cc(Br)c(Br)cc3Oc2c1
Show InChI InChI=1S/C12H5Br3O2/c13-6-1-2-9-10(3-6)17-12-5-8(15)7(14)4-11(12)16-9/h1-5H
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n/an/an/an/a 1.17n/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 (Human))
BDBM50408320
PNG
(CHEMBL136430)
Show SMILES Clc1cc2Oc3cc(Br)c(Br)cc3Oc2cc1Cl
Show InChI InChI=1S/C12H4Br2Cl2O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H
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n/an/an/an/a 1.48n/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 (Human))
BDBM50408296
PNG
(CHEMBL341968)
Show SMILES Brc1cc2Oc3cc(Br)c(Br)cc3Oc2cc1Br
Show InChI InChI=1S/C12H4Br4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H
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n/an/an/an/a 1.5n/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 (Human))
BDBM50541262
PNG
(6-Formylindolo[3,2-B]Carbazole | CHEMBL472031)
Show SMILES O=Cc1c2[nH]c3ccccc3c2cc2[nH]c3ccccc3c12
Show InChI InChI=1S/C19H12N2O/c22-10-14-18-12-6-2-4-8-16(12)20-17(18)9-13-11-5-1-3-7-15(11)21-19(13)14/h1-10,20-21H
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n/an/an/an/a 2n/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Agonist activity at AhR in human HepG2 cells assessed as induction of CYP1A1 expression after 24 hrs by ethoxyresorufin-O-deethylase assay


Bioorg Med Chem Lett 30: (2020)

More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens (Human))
BDBM50408359
PNG
(CHEMBL137055)
Show SMILES Brc1cc(Br)c2Oc3cc(Br)c(Br)cc3Oc2c1
Show InChI InChI=1S/C12H4Br4O2/c13-5-1-8(16)12-11(2-5)17-9-3-6(14)7(15)4-10(9)18-12/h1-4H
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n/an/an/an/a 2n/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 (Human))
BDBM50506038
PNG
(CHEMBL4580482)
Show SMILES Cc1cc(Cl)cc2c1oc1cc(Cl)cc(Cl)c21
Show InChI InChI=1S/C13H7Cl3O/c1-6-2-7(14)3-9-12-10(16)4-8(15)5-11(12)17-13(6)9/h2-5H,1H3
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n/an/an/an/a 4.90n/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Binding affinity to AhR (unknown origin) relative to TCDD


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111842
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens (Human))
BDBM50137506
PNG
((B(a)P) | 3,4-BP | 3,4-Benzopyrene | 3,4-Benzpyren...)
Show SMILES c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34
Show InChI InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H
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n/an/an/an/a 5n/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Concentration of the compound to bind to human AhR-modied electrode


Bioorg Med Chem Lett 14: 137-41 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.002
BindingDB Entry DOI: 10.7270/Q2WW7H2D
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens (Human))
BDBM50408303
PNG
(CHEMBL137665)
Show SMILES Brc1cc2Oc3cc(Br)c(Br)c(Br)c3Oc2cc1Br
Show InChI InChI=1S/C12H3Br5O2/c13-4-1-7-8(2-5(4)14)19-12-9(18-7)3-6(15)10(16)11(12)17/h1-3H
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n/an/an/an/a 6.61n/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
Ah Receptor


(Mus musculus (Mouse))
BDBM50239186
PNG
(1,1-Bis(3''-Indolyl)Methane | 3,3''-Diindolylmetha...)
Show SMILES C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
Show InChI InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2
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n/an/an/an/a 7.80n/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Displacement of 2-azido-3-[125I]7,8-dibromodibenzo-pdioxin from C57BL/6J mouse liver AhR relative to TCDD


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111842
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens (Human))
BDBM50028963
PNG
(3-Phenyl-1H-naphtho[2,1-b]pyran-1-one | 3-Phenyl-b...)
Show SMILES O=c1cc(oc2ccc3ccccc3c12)-c1ccccc1
Show InChI InChI=1S/C19H12O2/c20-16-12-18(14-7-2-1-3-8-14)21-17-11-10-13-6-4-5-9-15(13)19(16)17/h1-12H
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n/an/an/an/a 8.40n/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Agonist activity at AhR (unknown origin)


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111842
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens (Human))
BDBM23927
PNG
(2,3,7,8-Tetrachlorodibenzo-p-dioxin | 2,3,7,8-tetr...)
Show SMILES Clc1cc2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl
Show InChI InChI=1S/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H
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n/an/an/an/a 10n/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 (Human))
BDBM50408353
PNG
(CHEMBL138223)
Show SMILES Clc1cc2Oc3cc(Cl)c(Br)cc3Oc2cc1Cl
Show InChI InChI=1S/C12H4BrCl3O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H
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n/an/an/an/a 11.5n/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 (Human))
BDBM50408369
PNG
(CHEMBL335558)
Show SMILES Clc1cc2oc3c(Cl)c(Cl)c(Cl)cc3c2cc1Cl
Show InChI InChI=1S/C12H3Cl5O/c13-6-1-4-5-2-8(15)10(16)11(17)12(5)18-9(4)3-7(6)14/h1-3H
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n/an/an/an/a 15.1n/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 (Human))
BDBM50408334
PNG
(CHEMBL135555)
Show SMILES Brc1ccc2Oc3cc(Br)ccc3Oc2c1
Show InChI InChI=1S/C12H6Br2O2/c13-7-1-3-9-11(5-7)16-10-4-2-8(14)6-12(10)15-9/h1-6H
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n/an/an/an/a 15.5n/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 (Human))
BDBM50408300
PNG
(CHEMBL422101)
Show SMILES Brc1cc2Oc3c(Br)cc(Br)c(Br)c3Oc2cc1Br
Show InChI InChI=1S/C12H3Br5O2/c13-4-2-8-9(3-5(4)14)19-12-10(17)6(15)1-7(16)11(12)18-8/h1-3H
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n/an/an/an/a 17.0n/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 (Human))
BDBM75530
PNG
(MLS001200027 | N-(4-chlorophenyl)-4-methyl-2-(meth...)
Show SMILES CSc1ncc(C(=O)Nc2ccc(Cl)cc2)c(C)n1
Show InChI InChI=1S/C13H12ClN3OS/c1-8-11(7-15-13(16-8)19-2)12(18)17-10-5-3-9(14)4-6-10/h3-7H,1-2H3,(H,17,18)
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n/an/an/an/a 22.2n/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 (Human))
BDBM50408293
PNG
(CHEMBL336463)
Show SMILES Clc1ccc2c(c1)oc1c(Cl)c(Cl)c(Cl)cc21
Show InChI InChI=1S/C12H4Cl4O/c13-5-1-2-6-7-4-8(14)10(15)11(16)12(7)17-9(6)3-5/h1-4H
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n/an/an/an/a 25.1n/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 (Human))
BDBM50408308
PNG
(CHEMBL136710)
Show SMILES Clc1cc2oc3cc(Cl)c(Cl)cc3c2cc1Cl
Show InChI InChI=1S/C12H4Cl4O/c13-7-1-5-6-2-8(14)10(16)4-12(6)17-11(5)3-9(7)15/h1-4H
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n/an/an/an/a 41.0n/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 (Human))
BDBM50408302
PNG
(CHEMBL343049)
Show SMILES Clc1cc2c(oc3c(Cl)c(Cl)c(Cl)cc23)c(Cl)c1Cl
Show InChI InChI=1S/C12H2Cl6O/c13-5-1-3-4-2-6(14)8(16)10(18)12(4)19-11(3)9(17)7(5)15/h1-2H
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n/an/an/an/a 46.8n/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 (Human))
BDBM50049061
PNG
(CHEMBL3319501 | US10730833, Compound 11d | US99696...)
Show SMILES Cn1cc(Cc2[nH]c3ccccc3c2C=O)c2ccccc12
Show InChI InChI=1S/C19H16N2O/c1-21-11-13(14-6-3-5-9-19(14)21)10-18-16(12-22)15-7-2-4-8-17(15)20-18/h2-9,11-12,20H,10H2,1H3
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n/an/an/an/a 55n/an/an/an/a



University of Wisconsin

Curated by ChEMBL


Assay Description
Activation of AhR in human HepG2 cells assessed as fluorescence after 24 hrs incubation by EROD assay


Bioorg Med Chem Lett 24: 4023-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.009
BindingDB Entry DOI: 10.7270/Q2TX3H0Q
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens (Human))
BDBM50049061
PNG
(CHEMBL3319501 | US10730833, Compound 11d | US99696...)
Show SMILES Cn1cc(Cc2[nH]c3ccccc3c2C=O)c2ccccc12
Show InChI InChI=1S/C19H16N2O/c1-21-11-13(14-6-3-5-9-19(14)21)10-18-16(12-22)15-7-2-4-8-17(15)20-18/h2-9,11-12,20H,10H2,1H3
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n/an/an/an/a 55n/an/an/an/a



Wisconsin Alumni Research Foundation

US Patent


Assay Description
This assay measures the induction of cytochrome P450-1A1 (CYP1A1), which is a major outcome of AhR activation. Whyte, J. J.; Jung, R. E.; Schmitt, C....


US Patent US10730833 (2020)

More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens (Human))
BDBM50049061
PNG
(CHEMBL3319501 | US10730833, Compound 11d | US99696...)
Show SMILES Cn1cc(Cc2[nH]c3ccccc3c2C=O)c2ccccc12
Show InChI InChI=1S/C19H16N2O/c1-21-11-13(14-6-3-5-9-19(14)21)10-18-16(12-22)15-7-2-4-8-17(15)20-18/h2-9,11-12,20H,10H2,1H3
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n/an/an/an/a 55n/an/an/an/a



Wisconsin Alumni Research Foundation

US Patent


Assay Description
AhR readily binds to various endogenous and xenobiotic polyaromatic heterocycles.


US Patent US9969686 (2018)


BindingDB Entry DOI: 10.7270/Q2DN47DP
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens (Human))
BDBM50408340
PNG
(CHEMBL136782)
Show SMILES Clc1ccc2c(oc3c(Cl)cc(Cl)c(Cl)c23)c1Cl
Show InChI InChI=1S/C12H3Cl5O/c13-5-2-1-4-8-9(16)6(14)3-7(15)12(8)18-11(4)10(5)17/h1-3H
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n/an/an/an/a 67.8n/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 (Human))
BDBM75514
PNG
(2-N,5-N-bis(2-methoxyphenyl)pyridine-2,5-dicarboxa...)
Show SMILES COc1ccccc1NC(=O)c1ccc(nc1)C(=O)Nc1ccccc1OC
Show InChI InChI=1S/C21H19N3O4/c1-27-18-9-5-3-7-15(18)23-20(25)14-11-12-17(22-13-14)21(26)24-16-8-4-6-10-19(16)28-2/h3-13H,1-2H3,(H,23,25)(H,24,26)
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n/an/an/an/a 68.6n/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 (Human))
BDBM50408314
PNG
(CHEMBL136335)
Show SMILES Clc1ccc2Oc3cc(Cl)c(Cl)cc3Oc2c1
Show InChI InChI=1S/C12H5Cl3O2/c13-6-1-2-9-10(3-6)17-12-5-8(15)7(14)4-11(12)16-9/h1-5H
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n/an/an/an/a 71.0n/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 (Human))
BDBM50408381
PNG
(CHEMBL137304)
Show SMILES Clc1cc2oc3cc(Cl)c(Cl)c(Cl)c3c2cc1Cl
Show InChI InChI=1S/C12H3Cl5O/c13-5-1-4-8(2-6(5)14)18-9-3-7(15)11(16)12(17)10(4)9/h1-3H
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n/an/an/an/a 74.1n/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 (Human))
BDBM50408363
PNG
(CHEMBL137220)
Show SMILES Clc1cc2Oc3cc(Cl)c(Cl)c(Cl)c3Oc2cc1Cl
Show InChI InChI=1S/C12H3Cl5O2/c13-4-1-7-8(2-5(4)14)19-12-9(18-7)3-6(15)10(16)11(12)17/h1-3H
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n/an/an/an/a 79.4n/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
Aryl hydrocarbon receptor


(Homo sapiens (Human))
BDBM50049057
PNG
(CHEMBL3319505 | US10730833, Compound 10d | US99696...)
Show SMILES Cn1cc(Cc2cc3ccccc3[nH]2)c2ccccc12
Show InChI InChI=1S/C18H16N2/c1-20-12-14(16-7-3-5-9-18(16)20)11-15-10-13-6-2-4-8-17(13)19-15/h2-10,12,19H,11H2,1H3
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n/an/an/an/a 86n/an/an/an/a



University of Wisconsin

Curated by ChEMBL


Assay Description
Activation of AhR in human HepG2 cells assessed as fluorescence after 24 hrs incubation by EROD assay


Bioorg Med Chem Lett 24: 4023-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.009
BindingDB Entry DOI: 10.7270/Q2TX3H0Q
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens (Human))
BDBM50049057
PNG
(CHEMBL3319505 | US10730833, Compound 10d | US99696...)
Show SMILES Cn1cc(Cc2cc3ccccc3[nH]2)c2ccccc12
Show InChI InChI=1S/C18H16N2/c1-20-12-14(16-7-3-5-9-18(16)20)11-15-10-13-6-2-4-8-17(13)19-15/h2-10,12,19H,11H2,1H3
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n/an/an/an/a 86n/an/an/an/a



Wisconsin Alumni Research Foundation

US Patent


Assay Description
This assay measures the induction of cytochrome P450-1A1 (CYP1A1), which is a major outcome of AhR activation. Whyte, J. J.; Jung, R. E.; Schmitt, C....


US Patent US10730833 (2020)

More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens (Human))
BDBM50049057
PNG
(CHEMBL3319505 | US10730833, Compound 10d | US99696...)
Show SMILES Cn1cc(Cc2cc3ccccc3[nH]2)c2ccccc12
Show InChI InChI=1S/C18H16N2/c1-20-12-14(16-7-3-5-9-18(16)20)11-15-10-13-6-2-4-8-17(13)19-15/h2-10,12,19H,11H2,1H3
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n/an/an/an/a 86n/an/an/an/a



Wisconsin Alumni Research Foundation

US Patent


Assay Description
AhR readily binds to various endogenous and xenobiotic polyaromatic heterocycles.


US Patent US9969686 (2018)


BindingDB Entry DOI: 10.7270/Q2DN47DP
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens (Human))
BDBM50408322
PNG
(CHEMBL135026)
Show SMILES Brc1cc(Br)c2Oc3c(Br)cc(Br)cc3Oc2c1
Show InChI InChI=1S/C12H4Br4O2/c13-5-1-7(15)11-9(3-5)17-10-4-6(14)2-8(16)12(10)18-11/h1-4H
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n/an/an/an/a 92.9n/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 (Human))
BDBM50049064
PNG
(CHEMBL3319498 | US10730833, Compound 11a | US99696...)
Show SMILES Clc1ccc2[nH]cc(Cc3[nH]c4ccccc4c3C=O)c2c1
Show InChI InChI=1S/C18H13ClN2O/c19-12-5-6-16-14(8-12)11(9-20-16)7-18-15(10-22)13-3-1-2-4-17(13)21-18/h1-6,8-10,20-21H,7H2
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n/an/an/an/a 93n/an/an/an/a



Wisconsin Alumni Research Foundation

US Patent


Assay Description
This assay measures the induction of cytochrome P450-1A1 (CYP1A1), which is a major outcome of AhR activation. Whyte, J. J.; Jung, R. E.; Schmitt, C....


US Patent US10730833 (2020)

More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens (Human))
BDBM50049064
PNG
(CHEMBL3319498 | US10730833, Compound 11a | US99696...)
Show SMILES Clc1ccc2[nH]cc(Cc3[nH]c4ccccc4c3C=O)c2c1
Show InChI InChI=1S/C18H13ClN2O/c19-12-5-6-16-14(8-12)11(9-20-16)7-18-15(10-22)13-3-1-2-4-17(13)21-18/h1-6,8-10,20-21H,7H2
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n/an/an/an/a 93n/an/an/an/a



Wisconsin Alumni Research Foundation

US Patent


Assay Description
AhR readily binds to various endogenous and xenobiotic polyaromatic heterocycles.


US Patent US9969686 (2018)


BindingDB Entry DOI: 10.7270/Q2DN47DP
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens (Human))
BDBM50049064
PNG
(CHEMBL3319498 | US10730833, Compound 11a | US99696...)
Show SMILES Clc1ccc2[nH]cc(Cc3[nH]c4ccccc4c3C=O)c2c1
Show InChI InChI=1S/C18H13ClN2O/c19-12-5-6-16-14(8-12)11(9-20-16)7-18-15(10-22)13-3-1-2-4-17(13)21-18/h1-6,8-10,20-21H,7H2
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n/an/an/an/a 93n/an/an/an/a



University of Wisconsin

Curated by ChEMBL


Assay Description
Activation of AhR in human HepG2 cells assessed as fluorescence after 24 hrs incubation by EROD assay


Bioorg Med Chem Lett 24: 4023-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.009
BindingDB Entry DOI: 10.7270/Q2TX3H0Q
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens (Human))
BDBM50049058
PNG
(CHEMBL3319504 | US10730833, Compound 10c | US99696...)
Show SMILES COc1ccc2[nH]cc(Cc3cc4ccccc4[nH]3)c2c1
Show InChI InChI=1S/C18H16N2O/c1-21-15-6-7-18-16(10-15)13(11-19-18)9-14-8-12-4-2-3-5-17(12)20-14/h2-8,10-11,19-20H,9H2,1H3
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n/an/an/an/a 94n/an/an/an/a



Wisconsin Alumni Research Foundation

US Patent


Assay Description
This assay measures the induction of cytochrome P450-1A1 (CYP1A1), which is a major outcome of AhR activation. Whyte, J. J.; Jung, R. E.; Schmitt, C....


US Patent US10730833 (2020)

More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens (Human))
BDBM50049058
PNG
(CHEMBL3319504 | US10730833, Compound 10c | US99696...)
Show SMILES COc1ccc2[nH]cc(Cc3cc4ccccc4[nH]3)c2c1
Show InChI InChI=1S/C18H16N2O/c1-21-15-6-7-18-16(10-15)13(11-19-18)9-14-8-12-4-2-3-5-17(12)20-14/h2-8,10-11,19-20H,9H2,1H3
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n/an/an/an/a 94n/an/an/an/a



Wisconsin Alumni Research Foundation

US Patent


Assay Description
AhR readily binds to various endogenous and xenobiotic polyaromatic heterocycles.


US Patent US9969686 (2018)


BindingDB Entry DOI: 10.7270/Q2DN47DP
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens (Human))
BDBM50049058
PNG
(CHEMBL3319504 | US10730833, Compound 10c | US99696...)
Show SMILES COc1ccc2[nH]cc(Cc3cc4ccccc4[nH]3)c2c1
Show InChI InChI=1S/C18H16N2O/c1-21-15-6-7-18-16(10-15)13(11-19-18)9-14-8-12-4-2-3-5-17(12)20-14/h2-8,10-11,19-20H,9H2,1H3
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n/an/an/an/a 94n/an/an/an/a



University of Wisconsin

Curated by ChEMBL


Assay Description
Activation of AhR in human HepG2 cells assessed as fluorescence after 24 hrs incubation by EROD assay


Bioorg Med Chem Lett 24: 4023-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.009
BindingDB Entry DOI: 10.7270/Q2TX3H0Q
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens (Human))
BDBM75458
PNG
((4-bromophenyl)-(2,5-dimethyl-[1,2,4]triazolo[1,5-...)
Show SMILES Cc1nc2nc(C)cc(Nc3ccc(Br)cc3)n2n1
Show InChI InChI=1S/C13H12BrN5/c1-8-7-12(17-11-5-3-10(14)4-6-11)19-13(15-8)16-9(2)18-19/h3-7,17H,1-2H3
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n/an/an/an/a 117n/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 (Human))
BDBM50408333
PNG
(CHEMBL344919)
Show SMILES Clc1ccc2oc3c(Cl)c(Cl)c(Cl)c(Cl)c3c2c1
Show InChI InChI=1S/C12H3Cl5O/c13-4-1-2-6-5(3-4)7-8(14)9(15)10(16)11(17)12(7)18-6/h1-3H
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n/an/an/an/a 120n/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 (Human))
BDBM50214610
PNG
(3,3',4,4',5-Pentachlorobiphenyl | 3,3',4,4',5-pent...)
Show SMILES Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)c(Cl)c1
Show InChI InChI=1S/C12H5Cl5/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/h1-5H
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n/an/an/an/a 130n/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 (Human))
BDBM50408315
PNG
(CHEMBL137849)
Show SMILES Clc1ccc2Oc3cc(Cl)c(Cl)cc3Oc2c1Cl
Show InChI InChI=1S/C12H4Cl4O2/c13-5-1-2-8-12(11(5)16)18-10-4-7(15)6(14)3-9(10)17-8/h1-4H
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n/an/an/an/a 160n/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 (Human))
BDBM7402
PNG
((2 Z,3 E)-6-Bromoindirubin-3 -acetoxime | 6-bromoi...)
Show SMILES CC(=O)ON=C1C(Nc2ccccc12)=C1C(=O)Nc2cc(Br)ccc12
Show InChI InChI=1S/C18H12BrN3O3/c1-9(23)25-22-16-12-4-2-3-5-13(12)20-17(16)15-11-7-6-10(19)8-14(11)21-18(15)24/h2-8,20H,1H3,(H,21,24)
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n/an/an/an/a 160n/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Agonist activity at human aryl hydrocarbon receptor


Proc Natl Acad Sci U S A 104: 20523-8 (2007)

Checked by Author
Article DOI: 10.1073/pnas.0708800104
BindingDB Entry DOI: 10.7270/Q2DB82RH
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens (Human))
BDBM75500
PNG
(MLS000856806 | N-(2-methoxyphenyl)-1-methyl-5-benz...)
Show SMILES COc1ccccc1NC(=O)c1ccc2n(C)nnc2c1
Show InChI InChI=1S/C15H14N4O2/c1-19-13-8-7-10(9-12(13)17-18-19)15(20)16-11-5-3-4-6-14(11)21-2/h3-9H,1-2H3,(H,16,20)
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n/an/an/an/a 195n/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 (Human))
BDBM50408329
PNG
(CHEMBL334374)
Show SMILES Clc1cc(Cl)c2c(c1)oc1c(Cl)c(Cl)c(Cl)cc21
Show InChI InChI=1S/C12H3Cl5O/c13-4-1-6(14)9-5-3-7(15)10(16)11(17)12(5)18-8(9)2-4/h1-3H
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n/an/an/an/a 200n/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 (Human))
BDBM50408331
PNG
(CHEMBL342648)
Show SMILES Clc1cc2oc3c(Cl)c(Cl)cc(Cl)c3c2cc1Cl
Show InChI InChI=1S/C12H3Cl5O/c13-5-1-4-9(3-6(5)14)18-12-10(4)7(15)2-8(16)11(12)17/h1-3H
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n/an/an/an/a 200n/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 (Human))
BDBM50310361
PNG
(3-(2',6'-Difluorophenyl)-1H-naphtho[2,1-b]pyran-1-...)
Show SMILES Fc1cccc(F)c1-c1cc(=O)c2c(ccc3ccccc23)o1
Show InChI InChI=1S/C19H10F2O2/c20-13-6-3-7-14(21)19(13)17-10-15(22)18-12-5-2-1-4-11(12)8-9-16(18)23-17/h1-10H
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n/an/an/an/a 200n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Agonist activity at AhR in human MCF-7 cells assessed as increase of CYP1A1-dependent 7-ethoxyresorufin O-deethylase activity


J Med Chem 54: 1539-54 (2011)


Article DOI: 10.1021/jm101356p
BindingDB Entry DOI: 10.7270/Q27S7P30
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens (Human))
BDBM50310361
PNG
(3-(2',6'-Difluorophenyl)-1H-naphtho[2,1-b]pyran-1-...)
Show SMILES Fc1cccc(F)c1-c1cc(=O)c2c(ccc3ccccc23)o1
Show InChI InChI=1S/C19H10F2O2/c20-13-6-3-7-14(21)19(13)17-10-15(22)18-12-5-2-1-4-11(12)8-9-16(18)23-17/h1-10H
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n/an/an/an/a 200n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Agonist activity at aryl hydrocarbon receptor in human MCF7 cells after 24 hrs CYP1A1-dependent EROD assay


Bioorg Med Chem 18: 1194-203 (2010)


Article DOI: 10.1016/j.bmc.2009.12.036
BindingDB Entry DOI: 10.7270/Q2GX4BNF
More data for this
Ligand-Target Pair
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