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Compile Data Set for Download or QSAR

Found 51 hits with Last Name = 'winston-mcpherson' and Initial = 'gn'   
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
Proprotein convertase subtilisin/kexin type 9


(Homo sapiens (Human))
BDBM50535693
PNG
(CHEMBL4572783)
Show SMILES Fc1ccc2[nH]c(Cc3c[nH]c4c(F)cccc34)cc2c1
Show InChI InChI=1S/C17H12F2N2/c18-12-4-5-16-10(6-12)7-13(21-16)8-11-9-20-17-14(11)2-1-3-15(17)19/h1-7,9,20-21H,8H2
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n/an/a 202n/an/an/an/an/an/a



University of Wisconsin

Curated by ChEMBL


Assay Description
Inhibition of human PCSK9 in HepG2 cells incubated for 24 hrs followed by medium replenishment and measured after 24 hrs by ELISA


Bioorg Med Chem Lett 29: 2345-2348 (2019)


Article DOI: 10.1016/j.bmcl.2019.06.014
BindingDB Entry DOI: 10.7270/Q25142RQ
More data for this
Ligand-Target Pair
Proprotein convertase subtilisin/kexin type 9


(Homo sapiens (Human))
BDBM50535683
PNG
(CHEMBL4549362)
Show SMILES Fc1ccc2[nH]c(Cc3c[nH]c4c(Cl)cccc34)cc2c1
Show InChI InChI=1S/C17H12ClFN2/c18-15-3-1-2-14-11(9-20-17(14)15)8-13-7-10-6-12(19)4-5-16(10)21-13/h1-7,9,20-21H,8H2
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n/an/a 250n/an/an/an/an/an/a



University of Wisconsin

Curated by ChEMBL


Assay Description
Inhibition of human PCSK9 in HepG2 cells incubated for 48 hrs by AlphaLISA assay


Bioorg Med Chem Lett 29: 2345-2348 (2019)


Article DOI: 10.1016/j.bmcl.2019.06.014
BindingDB Entry DOI: 10.7270/Q25142RQ
More data for this
Ligand-Target Pair
Proprotein convertase subtilisin/kexin type 9


(Homo sapiens (Human))
BDBM50535686
PNG
(CHEMBL4562557)
Show SMILES Fc1cccc2c(Cc3cc4ccccc4[nH]3)c[nH]c12
Show InChI InChI=1S/C17H13FN2/c18-15-6-3-5-14-12(10-19-17(14)15)9-13-8-11-4-1-2-7-16(11)20-13/h1-8,10,19-20H,9H2
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n/an/a 300n/an/an/an/an/an/a



University of Wisconsin

Curated by ChEMBL


Assay Description
Inhibition of human PCSK9 in HepG2 cells incubated for 48 hrs by AlphaLISA assay


Bioorg Med Chem Lett 29: 2345-2348 (2019)


Article DOI: 10.1016/j.bmcl.2019.06.014
BindingDB Entry DOI: 10.7270/Q25142RQ
More data for this
Ligand-Target Pair
Proprotein convertase subtilisin/kexin type 9


(Homo sapiens (Human))
BDBM50535688
PNG
(CHEMBL4585306)
Show SMILES Cc1cccc2c(Cc3cc4ccccc4[nH]3)c[nH]c12
Show InChI InChI=1S/C18H16N2/c1-12-5-4-7-16-14(11-19-18(12)16)10-15-9-13-6-2-3-8-17(13)20-15/h2-9,11,19-20H,10H2,1H3
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n/an/a 900n/an/an/an/an/an/a



University of Wisconsin

Curated by ChEMBL


Assay Description
Inhibition of human PCSK9 in HepG2 cells incubated for 48 hrs by AlphaLISA assay


Bioorg Med Chem Lett 29: 2345-2348 (2019)


Article DOI: 10.1016/j.bmcl.2019.06.014
BindingDB Entry DOI: 10.7270/Q25142RQ
More data for this
Ligand-Target Pair
Proprotein convertase subtilisin/kexin type 9


(Homo sapiens (Human))
BDBM50535690
PNG
(CHEMBL4528279)
Show SMILES CC(C)c1c(Cc2cn(C)c3ccccc23)n(c2ccccc12)S(=O)(=O)c1ccc(C)cc1
Show InChI InChI=1S/C28H28N2O2S/c1-19(2)28-24-10-6-8-12-26(24)30(33(31,32)22-15-13-20(3)14-16-22)27(28)17-21-18-29(4)25-11-7-5-9-23(21)25/h5-16,18-19H,17H2,1-4H3
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n/an/a 1.10E+3n/an/an/an/an/an/a



University of Wisconsin

Curated by ChEMBL


Assay Description
Inhibition of human PCSK9 in HepG2 cells incubated for 48 hrs by AlphaLISA assay


Bioorg Med Chem Lett 29: 2345-2348 (2019)


Article DOI: 10.1016/j.bmcl.2019.06.014
BindingDB Entry DOI: 10.7270/Q25142RQ
More data for this
Ligand-Target Pair
Proprotein convertase subtilisin/kexin type 9


(Homo sapiens (Human))
BDBM50535687
PNG
(CHEMBL4435394)
Show SMILES Cc1ccc2c(Cc3cc4ccccc4[nH]3)c[nH]c2c1
Show InChI InChI=1S/C18H16N2/c1-12-6-7-16-14(11-19-18(16)8-12)10-15-9-13-4-2-3-5-17(13)20-15/h2-9,11,19-20H,10H2,1H3
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n/an/a 1.40E+3n/an/an/an/an/an/a



University of Wisconsin

Curated by ChEMBL


Assay Description
Inhibition of human PCSK9 in HepG2 cells incubated for 48 hrs by AlphaLISA assay


Bioorg Med Chem Lett 29: 2345-2348 (2019)


Article DOI: 10.1016/j.bmcl.2019.06.014
BindingDB Entry DOI: 10.7270/Q25142RQ
More data for this
Ligand-Target Pair
Proprotein convertase subtilisin/kexin type 9


(Homo sapiens (Human))
BDBM50535689
PNG
(CHEMBL4462933)
Show SMILES Cc1c(Cc2cn(C)c3ccccc23)n(c2ccccc12)S(=O)(=O)c1ccc(C)cc1
Show InChI InChI=1S/C26H24N2O2S/c1-18-12-14-21(15-13-18)31(29,30)28-25-11-7-4-8-22(25)19(2)26(28)16-20-17-27(3)24-10-6-5-9-23(20)24/h4-15,17H,16H2,1-3H3
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n/an/a 1.50E+3n/an/an/an/an/an/a



University of Wisconsin

Curated by ChEMBL


Assay Description
Inhibition of human PCSK9 in HepG2 cells incubated for 48 hrs by AlphaLISA assay


Bioorg Med Chem Lett 29: 2345-2348 (2019)


Article DOI: 10.1016/j.bmcl.2019.06.014
BindingDB Entry DOI: 10.7270/Q25142RQ
More data for this
Ligand-Target Pair
Proprotein convertase subtilisin/kexin type 9


(Homo sapiens (Human))
BDBM50535685
PNG
(CHEMBL4531399)
Show SMILES Cc1ccc(cc1)S(=O)(=O)n1c(Cc2cn(C)c3ccccc23)c(-c2ccccc2)c2ccccc12
Show InChI InChI=1S/C31H26N2O2S/c1-22-16-18-25(19-17-22)36(34,35)33-29-15-9-7-13-27(29)31(23-10-4-3-5-11-23)30(33)20-24-21-32(2)28-14-8-6-12-26(24)28/h3-19,21H,20H2,1-2H3
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n/an/a 2.30E+3n/an/an/an/an/an/a



University of Wisconsin

Curated by ChEMBL


Assay Description
Inhibition of human PCSK9 in HepG2 cells incubated for 48 hrs by AlphaLISA assay


Bioorg Med Chem Lett 29: 2345-2348 (2019)


Article DOI: 10.1016/j.bmcl.2019.06.014
BindingDB Entry DOI: 10.7270/Q25142RQ
More data for this
Ligand-Target Pair
Proprotein convertase subtilisin/kexin type 9


(Homo sapiens (Human))
BDBM50535691
PNG
(CHEMBL4461546)
Show SMILES Cc1c(Cc2c[nH]c3c(Cl)cccc23)n(c2ccccc12)S(=O)(=O)c1ccc(C)cc1
Show InChI InChI=1S/C25H21ClN2O2S/c1-16-10-12-19(13-11-16)31(29,30)28-23-9-4-3-6-20(23)17(2)24(28)14-18-15-27-25-21(18)7-5-8-22(25)26/h3-13,15,27H,14H2,1-2H3
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n/an/a 2.30E+3n/an/an/an/an/an/a



University of Wisconsin

Curated by ChEMBL


Assay Description
Inhibition of human PCSK9 in HepG2 cells incubated for 48 hrs by AlphaLISA assay


Bioorg Med Chem Lett 29: 2345-2348 (2019)


Article DOI: 10.1016/j.bmcl.2019.06.014
BindingDB Entry DOI: 10.7270/Q25142RQ
More data for this
Ligand-Target Pair
Proprotein convertase subtilisin/kexin type 9


(Homo sapiens (Human))
BDBM50535692
PNG
(CHEMBL4545753)
Show SMILES Clc1cccc2c(Cc3cc4ccccc4[nH]3)c[nH]c12
Show InChI InChI=1S/C17H13ClN2/c18-15-6-3-5-14-12(10-19-17(14)15)9-13-8-11-4-1-2-7-16(11)20-13/h1-8,10,19-20H,9H2
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n/an/a 2.80E+3n/an/an/an/an/an/a



University of Wisconsin

Curated by ChEMBL


Assay Description
Inhibition of human PCSK9 in HepG2 cells incubated for 48 hrs by AlphaLISA assay


Bioorg Med Chem Lett 29: 2345-2348 (2019)


Article DOI: 10.1016/j.bmcl.2019.06.014
BindingDB Entry DOI: 10.7270/Q25142RQ
More data for this
Ligand-Target Pair
Proprotein convertase subtilisin/kexin type 9


(Homo sapiens (Human))
BDBM50535684
PNG
(CHEMBL4446521)
Show SMILES Cc1ccc2[nH]cc(Cc3cc4ccccc4[nH]3)c2c1
Show InChI InChI=1S/C18H16N2/c1-12-6-7-18-16(8-12)14(11-19-18)10-15-9-13-4-2-3-5-17(13)20-15/h2-9,11,19-20H,10H2,1H3
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n/an/a 5.60E+3n/an/an/an/an/an/a



University of Wisconsin

Curated by ChEMBL


Assay Description
Inhibition of human PCSK9 in HepG2 cells incubated for 48 hrs by AlphaLISA assay


Bioorg Med Chem Lett 29: 2345-2348 (2019)


Article DOI: 10.1016/j.bmcl.2019.06.014
BindingDB Entry DOI: 10.7270/Q25142RQ
More data for this
Ligand-Target Pair
Proprotein convertase subtilisin/kexin type 9


(Homo sapiens (Human))
BDBM50049059
PNG
(CHEMBL3319503 | US10730833, Compound 10a | US99696...)
Show SMILES Clc1ccc2[nH]cc(Cc3cc4ccccc4[nH]3)c2c1
Show InChI InChI=1S/C17H13ClN2/c18-13-5-6-17-15(9-13)12(10-19-17)8-14-7-11-3-1-2-4-16(11)20-14/h1-7,9-10,19-20H,8H2
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n/an/a 1.00E+4n/an/an/an/an/an/a



University of Wisconsin

Curated by ChEMBL


Assay Description
Inhibition of human PCSK9 in HepG2 cells incubated for 48 hrs by AlphaLISA assay


Bioorg Med Chem Lett 29: 2345-2348 (2019)


Article DOI: 10.1016/j.bmcl.2019.06.014
BindingDB Entry DOI: 10.7270/Q25142RQ
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens (Human))
BDBM50049062
PNG
(CHEMBL3319500 | US10730833, Compound 11c | US99696...)
Show SMILES COc1ccc2[nH]cc(Cc3[nH]c4ccccc4c3C=O)c2c1
Show InChI InChI=1S/C19H16N2O2/c1-23-13-6-7-17-15(9-13)12(10-20-17)8-19-16(11-22)14-4-2-3-5-18(14)21-19/h2-7,9-11,20-21H,8H2,1H3
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n/an/an/an/a 230n/an/an/an/a



University of St Andrews



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


J Med Chem 52: 2673-82 (2009)


BindingDB Entry DOI: 10.7270/Q2DN47DP
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 St Andrews



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


J Med Chem 52: 2673-82 (2009)


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


(Homo sapiens (Human))
BDBM50049060
PNG
(CHEMBL3319502 | US10730833, Compound 6' | US996968...)
Show SMILES C(c1cc2ccccc2[nH]1)c1c[nH]c2ccccc12
Show InChI InChI=1S/C17H14N2/c1-3-7-16-12(5-1)9-14(19-16)10-13-11-18-17-8-4-2-6-15(13)17/h1-9,11,18-19H,10H2
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n/an/an/an/a 215n/an/an/an/a



University of St Andrews



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


J Med Chem 52: 2673-82 (2009)


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


(Homo sapiens (Human))
BDBM50049059
PNG
(CHEMBL3319503 | US10730833, Compound 10a | US99696...)
Show SMILES Clc1ccc2[nH]cc(Cc3cc4ccccc4[nH]3)c2c1
Show InChI InChI=1S/C17H13ClN2/c18-13-5-6-17-15(9-13)12(10-19-17)8-14-7-11-3-1-2-4-16(11)20-14/h1-7,9-10,19-20H,8H2
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n/an/an/an/a>6.70E+3n/an/an/an/a



University of St Andrews



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


J Med Chem 52: 2673-82 (2009)


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 St Andrews



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


J Med Chem 52: 2673-82 (2009)


BindingDB Entry DOI: 10.7270/Q2DN47DP
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 St Andrews



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


J Med Chem 52: 2673-82 (2009)


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


(Homo sapiens (Human))
BDBM50049065
PNG
(CHEMBL3319497 | US10730833, Compound 6 | US9969686...)
Show SMILES O=Cc1c(Cc2c[nH]c3ccccc23)[nH]c2ccccc12
Show InChI InChI=1S/C18H14N2O/c21-11-15-14-6-2-4-8-17(14)20-18(15)9-12-10-19-16-7-3-1-5-13(12)16/h1-8,10-11,19-20H,9H2
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n/an/an/an/a 270n/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)


BindingDB Entry DOI: 10.7270/Q2BK1GFK
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)


BindingDB Entry DOI: 10.7270/Q2BK1GFK
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens (Human))
BDBM50049063
PNG
(CHEMBL3319499 | US10730833, Compound 11b | US99696...)
Show SMILES Clc1cccc2c(Cc3[nH]c4ccccc4c3C=O)c[nH]c12
Show InChI InChI=1S/C18H13ClN2O/c19-15-6-3-5-12-11(9-20-18(12)15)8-17-14(10-22)13-4-1-2-7-16(13)21-17/h1-7,9-10,20-21H,8H2
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n/an/an/an/a 320n/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)


BindingDB Entry DOI: 10.7270/Q2BK1GFK
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens (Human))
BDBM50049062
PNG
(CHEMBL3319500 | US10730833, Compound 11c | US99696...)
Show SMILES COc1ccc2[nH]cc(Cc3[nH]c4ccccc4c3C=O)c2c1
Show InChI InChI=1S/C19H16N2O2/c1-23-13-6-7-17-15(9-13)12(10-20-17)8-19-16(11-22)14-4-2-3-5-18(14)21-19/h2-7,9-11,20-21H,8H2,1H3
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n/an/an/an/a 230n/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)


BindingDB Entry DOI: 10.7270/Q2BK1GFK
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)


BindingDB Entry DOI: 10.7270/Q2BK1GFK
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens (Human))
BDBM50049060
PNG
(CHEMBL3319502 | US10730833, Compound 6' | US996968...)
Show SMILES C(c1cc2ccccc2[nH]1)c1c[nH]c2ccccc12
Show InChI InChI=1S/C17H14N2/c1-3-7-16-12(5-1)9-14(19-16)10-13-11-18-17-8-4-2-6-15(13)17/h1-9,11,18-19H,10H2
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n/an/an/an/a 215n/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)


BindingDB Entry DOI: 10.7270/Q2BK1GFK
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens (Human))
BDBM50049059
PNG
(CHEMBL3319503 | US10730833, Compound 10a | US99696...)
Show SMILES Clc1ccc2[nH]cc(Cc3cc4ccccc4[nH]3)c2c1
Show InChI InChI=1S/C17H13ClN2/c18-13-5-6-17-15(9-13)12(10-19-17)8-14-7-11-3-1-2-4-16(11)20-14/h1-7,9-10,19-20H,8H2
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n/an/an/an/a>6.70E+3n/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)


BindingDB Entry DOI: 10.7270/Q2BK1GFK
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)


BindingDB Entry DOI: 10.7270/Q2BK1GFK
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)


BindingDB Entry DOI: 10.7270/Q2BK1GFK
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)


Article DOI: 10.1016/j.bmcl.2020.126959
BindingDB Entry DOI: 10.7270/Q2WQ07B9
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)


Article DOI: 10.1016/j.bmcl.2020.126959
BindingDB Entry DOI: 10.7270/Q2WQ07B9
More data for this
Ligand-Target Pair
Proprotein convertase subtilisin/kexin type 9


(Homo sapiens (Human))
BDBM50565588
PNG
(CHEMBL4779430)
Show SMILES Fc1ccc2nc(Cc3c[nH]c4c(F)cccc34)[nH]c2c1
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n/an/an/an/a 348n/an/an/an/a


TBA

Assay Description
Modulation of PCSK9 in human HepG2 cells assessed as reduction in PCSK9 expression incubated for 24 hrs prior to compound washout followed by compoun...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112678
BindingDB Entry DOI: 10.7270/Q2F193GX
More data for this
Ligand-Target Pair
Proprotein convertase subtilisin/kexin type 9


(Homo sapiens (Human))
BDBM50565589
PNG
(CHEMBL4789986)
Show SMILES Fc1ccc2nc([nH]c2c1)C(=O)c1c[nH]c2c(F)cccc12
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n/an/an/an/a 2.5n/an/an/an/a


TBA

Assay Description
Modulation of PCSK9 in human HepG2 cells assessed as reduction in PCSK9 expression incubated for 24 hrs prior to compound washout followed by compoun...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112678
BindingDB Entry DOI: 10.7270/Q2F193GX
More data for this
Ligand-Target Pair
Proprotein convertase subtilisin/kexin type 9


(Homo sapiens (Human))
BDBM50565590
PNG
(CHEMBL4780905)
Show SMILES Cn1c(nc2ccc(F)cc12)C(=O)c1c[nH]c2c(F)cccc12
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n/an/an/an/a 0.150n/an/an/an/a


TBA

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Modulation of PCSK9 in human HepG2 cells assessed as reduction in PCSK9 expression incubated for 24 hrs prior to compound washout followed by compoun...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112678
BindingDB Entry DOI: 10.7270/Q2F193GX
More data for this
Ligand-Target Pair
Proprotein convertase subtilisin/kexin type 9


(Homo sapiens (Human))
BDBM50565591
PNG
(CHEMBL4783308)
Show SMILES Cn1cc(C(=O)c2nc3ccc(F)cc3n2C)c2cccc(F)c12
PDB

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n/an/an/an/a 1.20n/an/an/an/a


TBA

Assay Description
Modulation of PCSK9 in human HepG2 cells assessed as reduction in PCSK9 expression incubated for 24 hrs prior to compound washout followed by compoun...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112678
BindingDB Entry DOI: 10.7270/Q2F193GX
More data for this
Ligand-Target Pair
Proprotein convertase subtilisin/kexin type 9


(Homo sapiens (Human))
BDBM50565592
PNG
(CHEMBL4788701)
Show SMILES Cn1c(nc2ccc(F)cc12)C(=O)c1cn(CCN2CCOCC2)c2c(F)cccc12
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n/an/an/an/a 11n/an/an/an/a


TBA

Assay Description
Modulation of PCSK9 in human HepG2 cells assessed as reduction in PCSK9 expression incubated for 24 hrs prior to compound washout followed by compoun...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112678
BindingDB Entry DOI: 10.7270/Q2F193GX
More data for this
Ligand-Target Pair
Proprotein convertase subtilisin/kexin type 9


(Homo sapiens (Human))
BDBM50565593
PNG
(CHEMBL4779800)
Show SMILES Cn1c(nc2ccc(F)cc12)C(=O)c1cn(CCCN2CCOCC2)c2c(F)cccc12
PDB

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n/an/an/an/a 40n/an/an/an/a


TBA

Assay Description
Modulation of PCSK9 in human HepG2 cells assessed as reduction in PCSK9 expression incubated for 24 hrs prior to compound washout followed by compoun...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112678
BindingDB Entry DOI: 10.7270/Q2F193GX
More data for this
Ligand-Target Pair
Proprotein convertase subtilisin/kexin type 9


(Homo sapiens (Human))
BDBM50565594
PNG
(CHEMBL4783828)
Show SMILES Cn1c(nc2ccc(F)cc12)C(=O)c1cn(CCCCN2CCOCC2)c2c(F)cccc12
PDB

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n/an/an/an/a 88n/an/an/an/a


TBA

Assay Description
Modulation of PCSK9 in human HepG2 cells assessed as reduction in PCSK9 expression incubated for 24 hrs prior to compound washout followed by compoun...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112678
BindingDB Entry DOI: 10.7270/Q2F193GX
More data for this
Ligand-Target Pair
Proprotein convertase subtilisin/kexin type 9


(Homo sapiens (Human))
BDBM50565595
PNG
(CHEMBL4785006)
Show SMILES CCCCn1cc(C(=O)c2nc3ccc(F)cc3n2C)c2cccc(F)c12
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n/an/an/an/a 0.280n/an/an/an/a


TBA

Assay Description
Modulation of PCSK9 in human HepG2 cells assessed as reduction in PCSK9 expression incubated for 24 hrs prior to compound washout followed by compoun...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112678
BindingDB Entry DOI: 10.7270/Q2F193GX
More data for this
Ligand-Target Pair
Proprotein convertase subtilisin/kexin type 9


(Homo sapiens (Human))
BDBM50565596
PNG
(CHEMBL4797870)
Show SMILES Cn1c(nc2ccc(F)cc12)C(=O)c1cn(c2c(F)cccc12)S(=O)(=O)CCN1CCOCC1
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n/an/an/an/a 0.690n/an/an/an/a


TBA

Assay Description
Modulation of PCSK9 in human HepG2 cells assessed as reduction in PCSK9 expression incubated for 24 hrs prior to compound washout followed by compoun...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112678
BindingDB Entry DOI: 10.7270/Q2F193GX
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens (Human))
BDBM50049063
PNG
(CHEMBL3319499 | US10730833, Compound 11b | US99696...)
Show SMILES Clc1cccc2c(Cc3[nH]c4ccccc4c3C=O)c[nH]c12
Show InChI InChI=1S/C18H13ClN2O/c19-15-6-3-5-12-11(9-20-18(12)15)8-17-14(10-22)13-4-1-2-7-16(13)21-17/h1-7,9-10,20-21H,8H2
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n/an/an/an/a 320n/an/an/an/a



University of St Andrews



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


J Med Chem 52: 2673-82 (2009)


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 St Andrews



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


J Med Chem 52: 2673-82 (2009)


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


(Homo sapiens (Human))
BDBM50049065
PNG
(CHEMBL3319497 | US10730833, Compound 6 | US9969686...)
Show SMILES O=Cc1c(Cc2c[nH]c3ccccc23)[nH]c2ccccc12
Show InChI InChI=1S/C18H14N2O/c21-11-15-14-6-2-4-8-17(14)20-18(15)9-12-10-19-16-7-3-1-5-13(12)16/h1-8,10-11,19-20H,9H2
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n/an/an/an/a 270n/an/an/an/a



University of St Andrews



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


J Med Chem 52: 2673-82 (2009)


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


(Homo sapiens (Human))
BDBM50049065
PNG
(CHEMBL3319497 | US10730833, Compound 6 | US9969686...)
Show SMILES O=Cc1c(Cc2c[nH]c3ccccc23)[nH]c2ccccc12
Show InChI InChI=1S/C18H14N2O/c21-11-15-14-6-2-4-8-17(14)20-18(15)9-12-10-19-16-7-3-1-5-13(12)16/h1-8,10-11,19-20H,9H2
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n/an/an/an/a 270n/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))
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))
BDBM50049063
PNG
(CHEMBL3319499 | US10730833, Compound 11b | US99696...)
Show SMILES Clc1cccc2c(Cc3[nH]c4ccccc4c3C=O)c[nH]c12
Show InChI InChI=1S/C18H13ClN2O/c19-15-6-3-5-12-11(9-20-18(12)15)8-17-14(10-22)13-4-1-2-7-16(13)21-17/h1-7,9-10,20-21H,8H2
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n/an/an/an/a 320n/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))
BDBM50049062
PNG
(CHEMBL3319500 | US10730833, Compound 11c | US99696...)
Show SMILES COc1ccc2[nH]cc(Cc3[nH]c4ccccc4c3C=O)c2c1
Show InChI InChI=1S/C19H16N2O2/c1-23-13-6-7-17-15(9-13)12(10-20-17)8-19-16(11-22)14-4-2-3-5-18(14)21-19/h2-7,9-11,20-21H,8H2,1H3
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n/an/an/an/a 230n/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



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))
BDBM50049060
PNG
(CHEMBL3319502 | US10730833, Compound 6' | US996968...)
Show SMILES C(c1cc2ccccc2[nH]1)c1c[nH]c2ccccc12
Show InChI InChI=1S/C17H14N2/c1-3-7-16-12(5-1)9-14(19-16)10-13-11-18-17-8-4-2-6-15(13)17/h1-9,11,18-19H,10H2
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n/an/an/an/a 215n/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))
BDBM50049059
PNG
(CHEMBL3319503 | US10730833, Compound 10a | US99696...)
Show SMILES Clc1ccc2[nH]cc(Cc3cc4ccccc4[nH]3)c2c1
Show InChI InChI=1S/C17H13ClN2/c18-13-5-6-17-15(9-13)12(10-19-17)8-14-7-11-3-1-2-4-16(11)20-14/h1-7,9-10,19-20H,8H2
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n/an/an/an/a>6.70E+3n/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
Proprotein convertase subtilisin/kexin type 9


(Homo sapiens (Human))
BDBM50565597
PNG
(CHEMBL4783880)
Show SMILES Cn1c(nc2ccc(F)cc12)C(=O)c1cn(c2c(F)cccc12)S(=O)(=O)CCN1CCNCC1
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n/an/an/an/a 161n/an/an/an/a


TBA

Assay Description
Modulation of PCSK9 in human HepG2 cells assessed as reduction in PCSK9 expression incubated for 24 hrs prior to compound washout followed by compoun...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112678
BindingDB Entry DOI: 10.7270/Q2F193GX
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
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