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Compile Data Set for Download or QSAR

Found 16 hits of ic50 data for polymerid = 50000871,5269   
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
Aryl hydrocarbon receptor


(Homo sapiens (Human))
BDBM50506040
PNG
(CHEMBL4536502)
Show SMILES Clc1ccc2nc3c4cccc5cccc(c45)c(=O)n3c2c1
Show InChI InChI=1S/C18H9ClN2O/c19-11-7-8-14-15(9-11)21-17(20-14)12-5-1-3-10-4-2-6-13(16(10)12)18(21)22/h1-9H
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n/an/a 2.60n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Displacement of [3H] 3-MC from AhR (unknown origin)


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111842
BindingDB Entry DOI: 10.7270/Q2N019SX
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Mus musculus (Mouse))
BDBM50439845
PNG
(CHEMBL2420083)
Show SMILES COc1ccc(cc1OC)-c1cc(=O)c2ccc3ccccc3c2o1
Show InChI InChI=1S/C21H16O4/c1-23-18-10-8-14(11-20(18)24-2)19-12-17(22)16-9-7-13-5-3-4-6-15(13)21(16)25-19/h3-12H,1-2H3
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n/an/a 21n/an/an/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 incubated for 20 mins by gamma counting based autoradiograph...


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111842
BindingDB Entry DOI: 10.7270/Q2N019SX
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Mus musculus (Mouse))
BDBM50014323
PNG
(2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...)
Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1
Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H
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n/an/a 25n/an/an/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 incubated for 20 mins by gamma counting based autoradiograph...


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111842
BindingDB Entry DOI: 10.7270/Q2N019SX
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens (Human))
BDBM7462
PNG
(3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-...)
Show SMILES Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O
Show InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
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n/an/a 28n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of aryl hydrocarbon receptor


Bioorg Med Chem 15: 5047-60 (2007)


Article DOI: 10.1016/j.bmc.2007.05.046
BindingDB Entry DOI: 10.7270/Q20R9Q7F
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens (Human))
BDBM50269353
PNG
(CHEMBL4105559)
Show SMILES COc1ccccc1\C=C\C(=O)c1ccc[nH]1
Show InChI InChI=1S/C14H13NO2/c1-17-14-7-3-2-5-11(14)8-9-13(16)12-6-4-10-15-12/h2-10,15H,1H3/b9-8+
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n/an/a 1.50E+3n/an/an/an/an/an/a



Leicester School of Pharmacy, De Montfort University, Leicester LE1 9BH, UK; CYP Design Limited, Innovation Centre, 49 Oxford Street, Leicester LE1 5XY, UK.

Curated by ChEMBL


Assay Description
Antagonist activity at human AhR expressed in Saccharomyces cerevisiae W303-1A (ATCC 208352) transformed with an episomal plasmid containing a minima...


Bioorg Med Chem Lett 27: 3683-3687 (2017)


Article DOI: 10.1016/j.bmcl.2017.07.010
BindingDB Entry DOI: 10.7270/Q2B56N85
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens (Human))
BDBM50525572
PNG
(CH-223191 | CHEMBL1743245)
Show SMILES Cc1ccccc1\N=N\c1ccc(NC(=O)c2ccnn2C)c(C)c1
Show InChI InChI=1S/C19H19N5O/c1-13-6-4-5-7-17(13)23-22-15-8-9-16(14(2)12-15)21-19(25)18-10-11-20-24(18)3/h4-12H,1-3H3,(H,21,25)/b23-22+
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n/an/a 2.43E+3n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at AhR in human HepG2 cells assessed as inhibition of FICZ-induced AhR transcriptional activity incubated for 24 hrs by Quanti-Lu...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112777
BindingDB Entry DOI: 10.7270/Q29P359J
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens (Human))
BDBM50191420
PNG
((2'Z,3'E)-7-bromoindirubin-3'-[O-(2-piperazin-1-yl...)
Show SMILES Oc1[nH]c2c(Br)cccc2c1C1=Nc2ccccc2\C1=N/OCCN1CCNCC1 |t:13|
Show InChI InChI=1S/C22H22BrN5O2/c23-16-6-3-5-15-18(22(29)26-19(15)16)21-20(14-4-1-2-7-17(14)25-21)27-30-13-12-28-10-8-24-9-11-28/h1-7,24,26,29H,8-13H2/b27-20+
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n/an/a 5.20E+3n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Survival of mouse AhR +/+ 5L cells after 48 hrs by MTS reduction assay


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens (Human))
BDBM50191436
PNG
((2'Z,3'E)-7-bromoindirubin-3'-[O-(2-piperazin-1-yl...)
Show SMILES Oc1[nH]c2c(Br)cccc2c1C1=Nc2ccccc2\C1=N/OCC[NH+]1CC[NH2+]CC1 |t:13|
Show InChI InChI=1S/C22H22BrN5O2/c23-16-6-3-5-15-18(22(29)26-19(15)16)21-20(14-4-1-2-7-17(14)25-21)27-30-13-12-28-10-8-24-9-11-28/h1-7,24,26,29H,8-13H2/p+2/b27-20+
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n/an/a 5.40E+3n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Survival of mouse AhR +/+ 5L cells after 48 hrs by MTS reduction assay


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens (Human))
BDBM50269354
PNG
(CHEMBL1335197)
Show SMILES Clc1ccccc1\C=C\C(=O)c1ccc[nH]1
Show InChI InChI=1S/C13H10ClNO/c14-11-5-2-1-4-10(11)7-8-13(16)12-6-3-9-15-12/h1-9,15H/b8-7+
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n/an/a 7.60E+3n/an/an/an/an/an/a



Leicester School of Pharmacy, De Montfort University, Leicester LE1 9BH, UK; CYP Design Limited, Innovation Centre, 49 Oxford Street, Leicester LE1 5XY, UK.

Curated by ChEMBL


Assay Description
Antagonist activity at human AhR expressed in Saccharomyces cerevisiae W303-1A (ATCC 208352) transformed with an episomal plasmid containing a minima...


Bioorg Med Chem Lett 27: 3683-3687 (2017)


Article DOI: 10.1016/j.bmcl.2017.07.010
BindingDB Entry DOI: 10.7270/Q2B56N85
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens (Human))
BDBM50191401
PNG
((2'Z,3' E)-1-methyl-7-bromoindirubin-3'-[O-(2-pyrr...)
Show SMILES Cn1c(O)c(C2=Nc3ccccc3\C2=N/OCC[NH+]2CCCC2)c2cccc(Br)c12 |t:5|
Show InChI InChI=1S/C23H23BrN4O2/c1-27-22-16(8-6-9-17(22)24)19(23(27)29)21-20(15-7-2-3-10-18(15)25-21)26-30-14-13-28-11-4-5-12-28/h2-3,6-10,29H,4-5,11-14H2,1H3/p+1/b26-20+
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n/an/a 1.30E+4n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Survival of mouse AhR +/+ 5L cells after 48 hrs by MTS reduction assay


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens (Human))
BDBM50191395
PNG
((2'Z,3'E)-1-methyl-7-bromoindirubin-3'-[O-(2-pyrro...)
Show SMILES Cn1c(O)c(C2=Nc3ccccc3\C2=N/OCCN2CCCC2)c2cccc(Br)c12 |t:5|
Show InChI InChI=1S/C23H23BrN4O2/c1-27-22-16(8-6-9-17(22)24)19(23(27)29)21-20(15-7-2-3-10-18(15)25-21)26-30-14-13-28-11-4-5-12-28/h2-3,6-10,29H,4-5,11-14H2,1H3/b26-20+
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n/an/a 1.88E+4n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Survival of mouse AhR +/+ 5L cells after 48 hrs by MTS reduction assay


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens (Human))
BDBM50191405
PNG
((2'Z,3'E)-7-bromoindirubin-3'-oxime | CHEMBL373834)
Show SMILES Oc1[nH]c2c(Br)cccc2c1-c1[nH]c2ccccc2c1N=O |(-1.26,-17.11,;-.79,-15.64,;.68,-15.16,;.67,-13.63,;1.81,-12.6,;3.27,-13.08,;1.49,-11.1,;.02,-10.63,;-1.11,-11.66,;-.79,-13.15,;-1.69,-14.4,;-3.23,-14.4,;-4.14,-15.67,;-5.62,-15.19,;-6.96,-15.96,;-8.3,-15.19,;-8.3,-13.64,;-6.96,-12.87,;-5.63,-13.63,;-4.15,-13.15,;-3.67,-11.68,;-4.97,-10.17,)|
Show InChI InChI=1S/C16H10BrN3O2/c17-10-6-3-5-9-12(16(21)19-13(9)10)15-14(20-22)8-4-1-2-7-11(8)18-15/h1-7,18-19,21H
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n/an/a 2.00E+4n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Survival of mouse AhR +/+ 5L cells after 48 hrs by MTS reduction assay


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens (Human))
BDBM50191422
PNG
((2'Z,3'E)-1-methyl-7-bromoindirubin-3'-[O-(2-dimet...)
Show SMILES C[NH+](C)CCO\N=C1\C(=Nc2ccccc12)c1c(O)n(C)c2c(Br)cccc12 |c:8|
Show InChI InChI=1S/C21H21BrN4O2/c1-25(2)11-12-28-24-18-13-7-4-5-10-16(13)23-19(18)17-14-8-6-9-15(22)20(14)26(3)21(17)27/h4-10,27H,11-12H2,1-3H3/p+1/b24-18+
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n/an/a 2.40E+4n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Survival of mouse AhR +/+ 5L cells after 48 hrs by MTS reduction assay


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens (Human))
BDBM50191396
PNG
((2'Z,3'E)-7-bromoindirubin-3'-[O-(2-dimethylaminoe...)
Show SMILES CN(C)CCO\N=C1\C(=Nc2ccccc12)c1c(O)[nH]c2c(Br)cccc12 |c:8|
Show InChI InChI=1S/C20H19BrN4O2/c1-25(2)10-11-27-24-18-12-6-3-4-9-15(12)22-19(18)16-13-7-5-8-14(21)17(13)23-20(16)26/h3-9,23,26H,10-11H2,1-2H3/b24-18+
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n/an/a 2.50E+4n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Survival of mouse AhR +/+ 5L cells after 48 hrs by MTS reduction assay


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens (Human))
BDBM50191411
PNG
((2'Z,3'E)-7-bromoindirubin-3'-[O-(2-dimethylaminoe...)
Show SMILES C[NH+](C)CCO\N=C1\C(=Nc2ccccc12)c1c(O)[nH]c2c(Br)cccc12 |c:8|
Show InChI InChI=1S/C20H19BrN4O2/c1-25(2)10-11-27-24-18-12-6-3-4-9-15(12)22-19(18)16-13-7-5-8-14(21)17(13)23-20(16)26/h3-9,23,26H,10-11H2,1-2H3/p+1/b24-18+
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n/an/a>3.00E+4n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Survival of mouse AhR +/+ 5L cells after 48 hrs by MTS reduction assay


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens (Human))
BDBM50191415
PNG
((2'Z,3'E)-7-bromoindirubin-3'-[O-(2-pyrrolidin-1-y...)
Show SMILES Oc1[nH]c2c(Br)cccc2c1C1=Nc2ccccc2\C1=N/OCC[NH+]1CCCC1 |t:13|
Show InChI InChI=1S/C22H21BrN4O2/c23-16-8-5-7-15-18(22(28)25-19(15)16)21-20(14-6-1-2-9-17(14)24-21)26-29-13-12-27-10-3-4-11-27/h1-2,5-9,25,28H,3-4,10-13H2/p+1/b26-20+
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C.N.R.S.

Curated by ChEMBL


Assay Description
Survival of mouse AhR +/+ 5L cells after 48 hrs by MTS reduction assay


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair