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PubMed code 21218783

Compile data set for download or QSAR
Found 117 hits of Enzyme Inhibition Constant Data   
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
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336739
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COC(=O)c1ccc(Oc2ccc(C=C3SC(O)=NC3=O)cc2OC)c2ccccc12
Show InChI InChI=1S/C23H17NO6S/c1-28-19-11-13(12-20-21(25)24-23(27)31-20)7-9-18(19)30-17-10-8-16(22(26)29-2)14-5-3-4-6-15(14)17/h3-12H,1-2H3,(H,24,25,27)
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PubMed
n/an/a 13n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336759
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COC(=O)c1ccc(Oc2ccc(C=C3SC(O)=NC3=O)cc2OC)c(c1)C(F)(F)F
Show InChI InChI=1S/C20H14F3NO6S/c1-28-15-7-10(8-16-17(25)24-19(27)31-16)3-5-14(15)30-13-6-4-11(18(26)29-2)9-12(13)20(21,22)23/h3-9H,1-2H3,(H,24,25,27)
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n/an/a 16n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336760
PNG
(5-[4-(2,4-Bis-trifluoromethylphenoxy)-3-methoxyben...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C19H11F6NO4S/c1-29-14-6-9(7-15-16(27)26-17(28)31-15)2-4-13(14)30-12-5-3-10(18(20,21)22)8-11(12)19(23,24)25/h2-8H,1H3,(H,26,27,28)
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n/an/a 36n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336730
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1C(F)(F)F)C#N
Show InChI InChI=1S/C19H11F3N2O4S/c1-27-15-7-10(8-16-17(25)24-18(26)29-16)2-5-14(15)28-13-4-3-11(9-23)6-12(13)19(20,21)22/h2-8H,1H3,(H,24,25,26)
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n/an/a 40n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336753
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COC(=O)c1ccc(Oc2ccc(C=C3SC(O)=NC3=O)cc2OC)c(Cl)c1
Show InChI InChI=1S/C19H14ClNO6S/c1-25-15-7-10(8-16-17(22)21-19(24)28-16)3-5-14(15)27-13-6-4-11(9-12(13)20)18(23)26-2/h3-9H,1-2H3,(H,21,22,24)
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n/an/a 47n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at 6his-tagged ERRalpha LBD assessed as recruitment of GST-labeled coactivator Scr2 by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336731
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COC(=O)c1ccc(Oc2ccc(C=C3SC(O)=NC3=O)cc2OC)cc1C(F)(F)F
Show InChI InChI=1S/C20H14F3NO6S/c1-28-15-7-10(8-16-17(25)24-19(27)31-16)3-6-14(15)30-11-4-5-12(18(26)29-2)13(9-11)20(21,22)23/h3-9H,1-2H3,(H,24,25,27)
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n/an/a 57n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336738
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(C#N)c2ccccc12
Show InChI InChI=1S/C22H14N2O4S/c1-27-19-10-13(11-20-21(25)24-22(26)29-20)6-8-18(19)28-17-9-7-14(12-23)15-4-2-3-5-16(15)17/h2-11H,1H3,(H,24,25,26)
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n/an/a 62n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336761
PNG
(5-[4-(2-Trifluoromethylphenoxy)-3-methoxybenzylide...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccccc1C(F)(F)F
Show InChI InChI=1S/C18H12F3NO4S/c1-25-14-8-10(9-15-16(23)22-17(24)27-15)6-7-13(14)26-12-5-3-2-4-11(12)18(19,20)21/h2-9H,1H3,(H,22,23,24)
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n/an/a 68n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336762
PNG
(2-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COC(=O)c1cc(ccc1Oc1ccc(C=C2SC(O)=NC2=O)cc1OC)C(F)(F)F
Show InChI InChI=1S/C20H14F3NO6S/c1-28-15-7-10(8-16-17(25)24-19(27)31-16)3-5-14(15)30-13-6-4-11(20(21,22)23)9-12(13)18(26)29-2/h3-9H,1-2H3,(H,24,25,27)
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n/an/a 70n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336756
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COC(=O)c1ccc(Oc2ccc(C=C3SC(O)=NC3=O)cc2OC)c(Br)c1
Show InChI InChI=1S/C19H14BrNO6S/c1-25-15-7-10(8-16-17(22)21-19(24)28-16)3-5-14(15)27-13-6-4-11(9-12(13)20)18(23)26-2/h3-9H,1-2H3,(H,21,22,24)
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n/an/a 80n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336739
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COC(=O)c1ccc(Oc2ccc(C=C3SC(O)=NC3=O)cc2OC)c2ccccc12
Show InChI InChI=1S/C23H17NO6S/c1-28-19-11-13(12-20-21(25)24-23(27)31-20)7-9-18(19)30-17-10-8-16(22(26)29-2)14-5-3-4-6-15(14)17/h3-12H,1-2H3,(H,24,25,27)
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n/an/a 90n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336757
PNG
(5-[4-(2-Bromo-4-trifluoromethylphenoxy)-3-methoxyb...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1Br)C(F)(F)F
Show InChI InChI=1S/C18H11BrF3NO4S/c1-26-14-6-9(7-15-16(24)23-17(25)28-15)2-4-13(14)27-12-5-3-10(8-11(12)19)18(20,21)22/h2-8H,1H3,(H,23,24,25)
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n/an/a 140n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336754
PNG
(5-[4-(2-Chloro-4-trifluoromethylphenoxy)-3-methoxy...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C18H11ClF3NO4S/c1-26-14-6-9(7-15-16(24)23-17(25)28-15)2-4-13(14)27-12-5-3-10(8-11(12)19)18(20,21)22/h2-8H,1H3,(H,23,24,25)
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n/an/a 165n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at 6his-tagged ERRalpha LBD assessed as recruitment of GST-labeled coactivator Scr2 by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM22420
PNG
((cyclohexylmethyl)({[1-(4-methylphenyl)-1H-indol-3...)
Show SMILES Cc1ccc(cc1)-n1cc(CNCC2CCCCC2)c2ccccc12
Show InChI InChI=1S/C23H28N2/c1-18-11-13-21(14-12-18)25-17-20(22-9-5-6-10-23(22)25)16-24-15-19-7-3-2-4-8-19/h5-6,9-14,17,19,24H,2-4,7-8,15-16H2,1H3
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n/an/a 190n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at 6his-tagged ERRalpha LBD assessed as recruitment of GST-labeled coactivator Scr2 by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336735
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(C#N)c(c1)C#N
Show InChI InChI=1S/C19H11N3O4S/c1-25-16-6-11(7-17-18(23)22-19(24)27-17)2-5-15(16)26-14-4-3-12(9-20)13(8-14)10-21/h2-8H,1H3,(H,22,23,24)
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n/an/a 220n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336752
PNG
(2-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1C#N)C(F)(F)F
Show InChI InChI=1S/C19H11F3N2O4S/c1-27-15-6-10(7-16-17(25)24-18(26)29-16)2-4-14(15)28-13-5-3-12(19(20,21)22)8-11(13)9-23/h2-8H,1H3,(H,24,25,26)
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n/an/a 240n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at 6his-tagged ERRalpha LBD assessed as recruitment of GST-labeled coactivator Scr2 by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336747
PNG
(5-[3-Methoxy-4-(2-nitro-4-trifluoromethylphenoxy)b...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1[N+]([O-])=O)C(F)(F)F
Show InChI InChI=1S/C18H11F3N2O6S/c1-28-14-6-9(7-15-16(24)22-17(25)30-15)2-4-13(14)29-12-5-3-10(18(19,20)21)8-11(12)23(26)27/h2-8H,1H3,(H,22,24,25)
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n/an/a 270n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336751
PNG
(5-[3-Methoxy-4-(4-nitro-3-trifluoromethylphenoxy)b...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C18H11F3N2O6S/c1-28-14-6-9(7-15-16(24)22-17(25)30-15)2-5-13(14)29-10-3-4-12(23(26)27)11(8-10)18(19,20)21/h2-8H,1H3,(H,22,24,25)
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n/an/a 280n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at 6his-tagged ERRalpha LBD assessed as recruitment of GST-labeled coactivator Scr2 by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336748
PNG
(5-[3-Methoxy-4-(2-nitrophenoxy)benzylidene]thiazol...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C17H12N2O6S/c1-24-14-8-10(9-15-16(20)18-17(21)26-15)6-7-13(14)25-12-5-3-2-4-11(12)19(22)23/h2-9H,1H3,(H,18,20,21)
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n/an/a 290n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at 6his-tagged ERRalpha LBD assessed as recruitment of GST-labeled coactivator Scr2 by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336743
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-etho...)
Show SMILES CCOc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C20H13F3N2O4S/c1-2-28-16-7-11(8-17-18(26)25-19(27)30-17)3-6-15(16)29-13-5-4-12(10-24)14(9-13)20(21,22)23/h3-9H,2H2,1H3,(H,25,26,27)
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n/an/a 350n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at 6his-tagged ERRalpha LBD assessed as recruitment of GST-labeled coactivator Scr2 by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50155833
PNG
(3-[4-(2,4-Bis-trifluoromethyl-benzyloxy)-3-methoxy...)
Show SMILES COc1cc(\C=C(/C#N)C(=O)Nc2nnc(s2)C(F)(F)F)ccc1OCc1ccc(cc1C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H13F9N4O3S/c1-38-17-7-11(6-13(9-33)18(37)34-20-36-35-19(40-20)23(30,31)32)2-5-16(17)39-10-12-3-4-14(21(24,25)26)8-15(12)22(27,28)29/h2-8H,10H2,1H3,(H,34,36,37)/b13-6+
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n/an/a 370n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336749
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COC(=O)c1ccc(Oc2ccc(C=C3SC(O)=NC3=O)cc2OC)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C19H14N2O8S/c1-27-15-7-10(8-16-17(22)20-19(24)30-16)3-5-14(15)29-13-6-4-11(18(23)28-2)9-12(13)21(25)26/h3-9H,1-2H3,(H,20,22,24)
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n/an/a 470n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at 6his-tagged ERRalpha LBD assessed as recruitment of GST-labeled coactivator Scr2 by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336732
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C19H11F3N2O4S/c1-27-15-6-10(7-16-17(25)24-18(26)29-16)2-5-14(15)28-12-4-3-11(9-23)13(8-12)19(20,21)22/h2-8H,1H3,(H,24,25,26)
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n/an/a 470n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336766
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1C#N)C#N
Show InChI InChI=1S/C19H11N3O4S/c1-25-16-7-11(8-17-18(23)22-19(24)27-17)2-5-15(16)26-14-4-3-12(9-20)6-13(14)10-21/h2-8H,1H3,(H,22,23,24)
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n/an/a 500n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at 6his-tagged ERRalpha LBD assessed as recruitment of GST-labeled coactivator Scr2 by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336755
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1Cl)C#N
Show InChI InChI=1S/C18H11ClN2O4S/c1-24-15-7-10(8-16-17(22)21-18(23)26-16)2-5-14(15)25-13-4-3-11(9-20)6-12(13)19/h2-8H,1H3,(H,21,22,23)
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n/an/a 540n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50336730
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1C(F)(F)F)C#N
Show InChI InChI=1S/C19H11F3N2O4S/c1-27-15-7-10(8-16-17(25)24-18(26)29-16)2-5-14(15)28-13-4-3-11(9-23)6-12(13)19(20,21)22/h2-8H,1H3,(H,24,25,26)
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n/an/a 550n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta by fluorescence polarization assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336730
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1C(F)(F)F)C#N
Show InChI InChI=1S/C19H11F3N2O4S/c1-27-15-7-10(8-16-17(25)24-18(26)29-16)2-5-14(15)28-13-4-3-11(9-23)6-12(13)19(20,21)22/h2-8H,1H3,(H,24,25,26)
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n/an/a 600n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336730
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1C(F)(F)F)C#N
Show InChI InChI=1S/C19H11F3N2O4S/c1-27-15-7-10(8-16-17(25)24-18(26)29-16)2-5-14(15)28-13-4-3-11(9-23)6-12(13)19(20,21)22/h2-8H,1H3,(H,24,25,26)
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n/an/a 600n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human ERRalpha LBD by cell based luciferase reporter gene assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336734
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1C)C#N
Show InChI InChI=1S/C19H14N2O4S/c1-11-7-13(10-20)4-5-14(11)25-15-6-3-12(8-16(15)24-2)9-17-18(22)21-19(23)26-17/h3-9H,1-2H3,(H,21,22,23)
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n/an/a 640n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at 6his-tagged ERRalpha LBD assessed as recruitment of GST-labeled coactivator Scr2 by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336761
PNG
(5-[4-(2-Trifluoromethylphenoxy)-3-methoxybenzylide...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccccc1C(F)(F)F
Show InChI InChI=1S/C18H12F3NO4S/c1-25-14-8-10(9-15-16(23)22-17(24)27-15)6-7-13(14)26-12-5-3-2-4-11(12)18(19,20)21/h2-9H,1H3,(H,22,23,24)
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n/an/a 700n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336741
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)phenoxy...)
Show SMILES OC1=NC(=O)C(S1)=Cc1ccc(Oc2ccc(C#N)c(c2)C(F)(F)F)cc1
Show InChI InChI=1S/C18H9F3N2O3S/c19-18(20,21)14-8-13(6-3-11(14)9-22)26-12-4-1-10(2-5-12)7-15-16(24)23-17(25)27-15/h1-8H,(H,23,24,25)
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n/an/a 720n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at 6his-tagged ERRalpha LBD assessed as recruitment of GST-labeled coactivator Scr2 by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336758
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1Br)C#N
Show InChI InChI=1S/C18H11BrN2O4S/c1-24-15-7-10(8-16-17(22)21-18(23)26-16)2-5-14(15)25-13-4-3-11(9-20)6-12(13)19/h2-8H,1H3,(H,21,22,23)
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n/an/a 720n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336744
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-3-meth...)
Show SMILES COc1cc(Oc2ccc(C#N)c(c2)C(F)(F)F)ccc1C=C1SC(O)=NC1=O
Show InChI InChI=1S/C19H11F3N2O4S/c1-27-15-8-13(4-2-10(15)6-16-17(25)24-18(26)29-16)28-12-5-3-11(9-23)14(7-12)19(20,21)22/h2-8H,1H3,(H,24,25,26)
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n/an/a 730n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at 6his-tagged ERRalpha LBD assessed as recruitment of GST-labeled coactivator Scr2 by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336742
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES Cc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C19H11F3N2O3S/c1-10-6-11(7-16-17(25)24-18(26)28-16)2-5-15(10)27-13-4-3-12(9-23)14(8-13)19(20,21)22/h2-8H,1H3,(H,24,25,26)
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n/an/a 800n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at 6his-tagged ERRalpha LBD assessed as recruitment of GST-labeled coactivator Scr2 by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50336739
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COC(=O)c1ccc(Oc2ccc(C=C3SC(O)=NC3=O)cc2OC)c2ccccc12
Show InChI InChI=1S/C23H17NO6S/c1-28-19-11-13(12-20-21(25)24-23(27)31-20)7-9-18(19)30-17-10-8-16(22(26)29-2)14-5-3-4-6-15(14)17/h3-12H,1-2H3,(H,24,25,27)
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n/an/a 800n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336733
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(C#N)c(C)c1
Show InChI InChI=1S/C19H14N2O4S/c1-11-7-14(5-4-13(11)10-20)25-15-6-3-12(8-16(15)24-2)9-17-18(22)21-19(23)26-17/h3-9H,1-2H3,(H,21,22,23)
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n/an/a 890n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at 6his-tagged ERRalpha LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336764
PNG
(2-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1C#N)[N+]([O-])=O
Show InChI InChI=1S/C18H11N3O6S/c1-26-15-6-10(7-16-17(22)20-18(23)28-16)2-4-14(15)27-13-5-3-12(21(24)25)8-11(13)9-19/h2-8H,1H3,(H,20,22,23)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at 6his-tagged ERRalpha LBD assessed as recruitment of GST-labeled coactivator Scr2 by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336737
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1)C#N
Show InChI InChI=1S/C18H12N2O4S/c1-23-15-8-12(9-16-17(21)20-18(22)25-16)4-7-14(15)24-13-5-2-11(10-19)3-6-13/h2-9H,1H3,(H,20,21,22)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at 6his-tagged ERRalpha LBD assessed as recruitment of GST-labeled coactivator Scr2 by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336750
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1[N+]([O-])=O)C#N
Show InChI InChI=1S/C18H11N3O6S/c1-26-15-7-10(8-16-17(22)20-18(23)28-16)2-5-14(15)27-13-4-3-11(9-19)6-12(13)21(24)25/h2-8H,1H3,(H,20,22,23)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at 6his-tagged ERRalpha LBD assessed as recruitment of GST-labeled coactivator Scr2 by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336740
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylmethyl)-2-methoxyph...)
Show SMILES COC(=O)c1ccc(Oc2ccc(Cc3sc(=O)[nH]c3O)cc2OC)cc1C(F)(F)F
Show InChI InChI=1S/C20H16F3NO6S/c1-28-15-7-10(8-16-17(25)24-19(27)31-16)3-6-14(15)30-11-4-5-12(18(26)29-2)13(9-11)20(21,22)23/h3-7,9,25H,8H2,1-2H3,(H,24,27)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at 6his-tagged ERRalpha LBD assessed as recruitment of GST-labeled coactivator Scr2 by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336736
PNG
(2-Chloro-4-[4-(2,4-dioxothiazolidin-5-ylidenemethy...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(C#N)c(Cl)c1
Show InChI InChI=1S/C18H11ClN2O4S/c1-24-15-6-10(7-16-17(22)21-18(23)26-16)2-5-14(15)25-12-4-3-11(9-20)13(19)8-12/h2-8H,1H3,(H,21,22,23)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at 6his-tagged ERRalpha LBD assessed as recruitment of GST-labeled coactivator Scr2 by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336759
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COC(=O)c1ccc(Oc2ccc(C=C3SC(O)=NC3=O)cc2OC)c(c1)C(F)(F)F
Show InChI InChI=1S/C20H14F3NO6S/c1-28-15-7-10(8-16-17(25)24-19(27)31-16)3-5-14(15)30-13-6-4-11(18(26)29-2)9-12(13)20(21,22)23/h3-9H,1-2H3,(H,24,25,27)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336745
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2,6-di...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)cc(OC)c1Oc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C20H13F3N2O5S/c1-28-14-5-10(7-16-18(26)25-19(27)31-16)6-15(29-2)17(14)30-12-4-3-11(9-24)13(8-12)20(21,22)23/h3-8H,1-2H3,(H,25,26,27)
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n/an/a 1.80E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at 6his-tagged ERRalpha LBD assessed as recruitment of GST-labeled coactivator Scr2 by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50336761
PNG
(5-[4-(2-Trifluoromethylphenoxy)-3-methoxybenzylide...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccccc1C(F)(F)F
Show InChI InChI=1S/C18H12F3NO4S/c1-25-14-8-10(9-15-16(23)22-17(24)27-15)6-7-13(14)26-12-5-3-2-4-11(12)18(19,20)21/h2-9H,1H3,(H,22,23,24)
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n/an/a 1.90E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50336730
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1C(F)(F)F)C#N
Show InChI InChI=1S/C19H11F3N2O4S/c1-27-15-7-10(8-16-17(25)24-18(26)29-16)2-5-14(15)28-13-4-3-11(9-23)6-12(13)19(20,21)22/h2-8H,1H3,(H,24,25,26)
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n/an/a 2.20E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha by fluorescence polarization assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336738
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(C#N)c2ccccc12
Show InChI InChI=1S/C22H14N2O4S/c1-27-19-10-13(11-20-21(25)24-22(26)29-20)6-8-18(19)28-17-9-7-14(12-23)15-4-2-3-5-16(15)17/h2-11H,1H3,(H,24,25,26)
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n/an/a 2.30E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336754
PNG
(5-[4-(2-Chloro-4-trifluoromethylphenoxy)-3-methoxy...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C18H11ClF3NO4S/c1-26-14-6-9(7-15-16(24)23-17(25)28-15)2-4-13(14)27-12-5-3-10(8-11(12)19)18(20,21)22/h2-8H,1H3,(H,23,24,25)
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n/an/a 2.30E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336765
PNG
(2-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccccc1C#N
Show InChI InChI=1S/C18H12N2O4S/c1-23-15-8-11(9-16-17(21)20-18(22)25-16)6-7-14(15)24-13-5-3-2-4-12(13)10-19/h2-9H,1H3,(H,20,21,22)
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n/an/a 2.40E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at 6his-tagged ERRalpha LBD assessed as recruitment of GST-labeled coactivator Scr2 by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50336753
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COC(=O)c1ccc(Oc2ccc(C=C3SC(O)=NC3=O)cc2OC)c(Cl)c1
Show InChI InChI=1S/C19H14ClNO6S/c1-25-15-7-10(8-16-17(22)21-19(24)28-16)3-5-14(15)27-13-6-4-11(9-12(13)20)18(23)26-2/h3-9H,1-2H3,(H,21,22,24)
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n/an/a 2.50E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336746
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)naphtha...)
Show SMILES OC1=NC(=O)C(S1)=Cc1ccc(Oc2ccc(C#N)c(c2)C(F)(F)F)c2ccccc12
Show InChI InChI=1S/C22H11F3N2O3S/c23-22(24,25)17-10-14(7-5-13(17)11-26)30-18-8-6-12(15-3-1-2-4-16(15)18)9-19-20(28)27-21(29)31-19/h1-10H,(H,27,28,29)
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n/an/a 2.60E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at 6his-tagged ERRalpha LBD assessed as recruitment of GST-labeled coactivator Scr2 by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336757
PNG
(5-[4-(2-Bromo-4-trifluoromethylphenoxy)-3-methoxyb...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1Br)C(F)(F)F
Show InChI InChI=1S/C18H11BrF3NO4S/c1-26-14-6-9(7-15-16(24)23-17(25)28-15)2-4-13(14)27-12-5-3-10(8-11(12)19)18(20,21)22/h2-8H,1H3,(H,23,24,25)
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n/an/a 2.70E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor gamma


(Homo sapiens)
BDBM50336730
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1C(F)(F)F)C#N
Show InChI InChI=1S/C19H11F3N2O4S/c1-27-15-7-10(8-16-17(25)24-18(26)29-16)2-5-14(15)28-13-4-3-11(9-23)6-12(13)19(20,21)22/h2-8H,1H3,(H,24,25,26)
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n/an/a 2.80E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at ERRgamma LBD assessed as inhibition of recruitment of GST-labeled coactivator Scr2 by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336756
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COC(=O)c1ccc(Oc2ccc(C=C3SC(O)=NC3=O)cc2OC)c(Br)c1
Show InChI InChI=1S/C19H14BrNO6S/c1-25-15-7-10(8-16-17(22)21-19(24)28-16)3-5-14(15)27-13-6-4-11(9-12(13)20)18(23)26-2/h3-9H,1-2H3,(H,21,22,24)
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n/an/a 3.40E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336747
PNG
(5-[3-Methoxy-4-(2-nitro-4-trifluoromethylphenoxy)b...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1[N+]([O-])=O)C(F)(F)F
Show InChI InChI=1S/C18H11F3N2O6S/c1-28-14-6-9(7-15-16(24)22-17(25)30-15)2-4-13(14)29-12-5-3-10(18(19,20)21)8-11(12)23(26)27/h2-8H,1H3,(H,22,24,25)
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n/an/a 3.60E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50336757
PNG
(5-[4-(2-Bromo-4-trifluoromethylphenoxy)-3-methoxyb...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1Br)C(F)(F)F
Show InChI InChI=1S/C18H11BrF3NO4S/c1-26-14-6-9(7-15-16(24)23-17(25)28-15)2-4-13(14)27-12-5-3-10(8-11(12)19)18(20,21)22/h2-8H,1H3,(H,23,24,25)
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n/an/a 3.80E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336752
PNG
(2-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1C#N)C(F)(F)F
Show InChI InChI=1S/C19H11F3N2O4S/c1-27-15-6-10(7-16-17(25)24-18(26)29-16)2-4-14(15)28-13-5-3-12(19(20,21)22)8-11(13)9-23/h2-8H,1H3,(H,24,25,26)
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n/an/a 4.50E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50336738
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(C#N)c2ccccc12
Show InChI InChI=1S/C22H14N2O4S/c1-27-19-10-13(11-20-21(25)24-22(26)29-20)6-8-18(19)28-17-9-7-14(12-23)15-4-2-3-5-16(15)17/h2-11H,1H3,(H,24,25,26)
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n/an/a 4.50E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336751
PNG
(5-[3-Methoxy-4-(4-nitro-3-trifluoromethylphenoxy)b...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C18H11F3N2O6S/c1-28-14-6-9(7-15-16(24)22-17(25)30-15)2-5-13(14)29-10-3-4-12(23(26)27)11(8-10)18(19,20)21/h2-8H,1H3,(H,22,24,25)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336753
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COC(=O)c1ccc(Oc2ccc(C=C3SC(O)=NC3=O)cc2OC)c(Cl)c1
Show InChI InChI=1S/C19H14ClNO6S/c1-25-15-7-10(8-16-17(22)21-19(24)28-16)3-5-14(15)27-13-6-4-11(9-12(13)20)18(23)26-2/h3-9H,1-2H3,(H,21,22,24)
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n/an/a 5.90E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50336730
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1C(F)(F)F)C#N
Show InChI InChI=1S/C19H11F3N2O4S/c1-27-15-7-10(8-16-17(25)24-18(26)29-16)2-5-14(15)28-13-4-3-11(9-23)6-12(13)19(20,21)22/h2-8H,1H3,(H,24,25,26)
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n/an/a>6.30E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at ERbeta by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336758
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1Br)C#N
Show InChI InChI=1S/C18H11BrN2O4S/c1-24-15-7-10(8-16-17(22)21-18(23)26-16)2-5-14(15)25-13-4-3-11(9-20)6-12(13)19/h2-8H,1H3,(H,21,22,23)
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n/an/a 6.30E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50336730
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1C(F)(F)F)C#N
Show InChI InChI=1S/C19H11F3N2O4S/c1-27-15-7-10(8-16-17(25)24-18(26)29-16)2-5-14(15)28-13-4-3-11(9-23)6-12(13)19(20,21)22/h2-8H,1H3,(H,24,25,26)
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n/an/a>6.30E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336735
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(C#N)c(c1)C#N
Show InChI InChI=1S/C19H11N3O4S/c1-25-16-6-11(7-17-18(23)22-19(24)27-17)2-5-15(16)26-14-4-3-12(9-20)13(8-14)10-21/h2-8H,1H3,(H,22,23,24)
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n/an/a 6.90E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens)
BDBM50336730
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1C(F)(F)F)C#N
Show InChI InChI=1S/C19H11F3N2O4S/c1-27-15-7-10(8-16-17(25)24-18(26)29-16)2-5-14(15)28-13-4-3-11(9-23)6-12(13)19(20,21)22/h2-8H,1H3,(H,24,25,26)
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n/an/a>8.30E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at RARalpha by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50336730
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1C(F)(F)F)C#N
Show InChI InChI=1S/C19H11F3N2O4S/c1-27-15-7-10(8-16-17(25)24-18(26)29-16)2-5-14(15)28-13-4-3-11(9-23)6-12(13)19(20,21)22/h2-8H,1H3,(H,24,25,26)
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n/an/a>8.30E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at LXRbeta by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM50336730
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1C(F)(F)F)C#N
Show InChI InChI=1S/C19H11F3N2O4S/c1-27-15-7-10(8-16-17(25)24-18(26)29-16)2-5-14(15)28-13-4-3-11(9-23)6-12(13)19(20,21)22/h2-8H,1H3,(H,24,25,26)
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n/an/a>8.30E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at LXRalpha by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336762
PNG
(2-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COC(=O)c1cc(ccc1Oc1ccc(C=C2SC(O)=NC2=O)cc1OC)C(F)(F)F
Show InChI InChI=1S/C20H14F3NO6S/c1-28-15-7-10(8-16-17(25)24-19(27)31-16)3-5-14(15)30-13-6-4-11(20(21,22)23)9-12(13)18(26)29-2/h3-9H,1-2H3,(H,24,25,27)
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n/an/a 9.30E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50336759
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COC(=O)c1ccc(Oc2ccc(C=C3SC(O)=NC3=O)cc2OC)c(c1)C(F)(F)F
Show InChI InChI=1S/C20H14F3NO6S/c1-28-15-7-10(8-16-17(25)24-19(27)31-16)3-5-14(15)30-13-6-4-11(18(26)29-2)9-12(13)20(21,22)23/h3-9H,1-2H3,(H,24,25,27)
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n/an/a 9.80E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336731
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COC(=O)c1ccc(Oc2ccc(C=C3SC(O)=NC3=O)cc2OC)cc1C(F)(F)F
Show InChI InChI=1S/C20H14F3NO6S/c1-28-15-7-10(8-16-17(25)24-19(27)31-16)3-6-14(15)30-11-4-5-12(18(26)29-2)13(9-11)20(21,22)23/h3-9H,1-2H3,(H,24,25,27)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336733
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(C#N)c(C)c1
Show InChI InChI=1S/C19H14N2O4S/c1-11-7-14(5-4-13(11)10-20)25-15-6-3-12(8-16(15)24-2)9-17-18(22)21-19(23)26-17/h3-9H,1-2H3,(H,21,22,23)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50336738
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(C#N)c2ccccc12
Show InChI InChI=1S/C22H14N2O4S/c1-27-19-10-13(11-20-21(25)24-22(26)29-20)6-8-18(19)28-17-9-7-14(12-23)15-4-2-3-5-16(15)17/h2-11H,1H3,(H,24,25,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336748
PNG
(5-[3-Methoxy-4-(2-nitrophenoxy)benzylidene]thiazol...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C17H12N2O6S/c1-24-14-8-10(9-15-16(20)18-17(21)26-15)6-7-13(14)25-12-5-3-2-4-11(12)19(22)23/h2-9H,1H3,(H,18,20,21)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336750
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1[N+]([O-])=O)C#N
Show InChI InChI=1S/C18H11N3O6S/c1-26-15-7-10(8-16-17(22)20-18(23)28-16)2-5-14(15)27-13-4-3-11(9-19)6-12(13)21(24)25/h2-8H,1H3,(H,20,22,23)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336749
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COC(=O)c1ccc(Oc2ccc(C=C3SC(O)=NC3=O)cc2OC)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C19H14N2O8S/c1-27-15-7-10(8-16-17(22)20-19(24)30-16)3-5-14(15)29-13-6-4-11(18(23)28-2)9-12(13)21(25)26/h3-9H,1-2H3,(H,20,22,24)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336755
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1Cl)C#N
Show InChI InChI=1S/C18H11ClN2O4S/c1-24-15-7-10(8-16-17(22)21-18(23)26-16)2-5-14(15)25-13-4-3-11(9-20)6-12(13)19/h2-8H,1H3,(H,21,22,23)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50336757
PNG
(5-[4-(2-Bromo-4-trifluoromethylphenoxy)-3-methoxyb...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1Br)C(F)(F)F
Show InChI InChI=1S/C18H11BrF3NO4S/c1-26-14-6-9(7-15-16(24)23-17(25)28-15)2-4-13(14)27-12-5-3-10(8-11(12)19)18(20,21)22/h2-8H,1H3,(H,23,24,25)
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Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50336759
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COC(=O)c1ccc(Oc2ccc(C=C3SC(O)=NC3=O)cc2OC)c(c1)C(F)(F)F
Show InChI InChI=1S/C20H14F3NO6S/c1-28-15-7-10(8-16-17(25)24-19(27)31-16)3-5-14(15)30-13-6-4-11(18(26)29-2)9-12(13)20(21,22)23/h3-9H,1-2H3,(H,24,25,27)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50336730
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1C(F)(F)F)C#N
Show InChI InChI=1S/C19H11F3N2O4S/c1-27-15-7-10(8-16-17(25)24-18(26)29-16)2-5-14(15)28-13-4-3-11(9-23)6-12(13)19(20,21)22/h2-8H,1H3,(H,24,25,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336760
PNG
(5-[4-(2,4-Bis-trifluoromethylphenoxy)-3-methoxyben...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C19H11F6NO4S/c1-29-14-6-9(7-15-16(27)26-17(28)31-15)2-4-13(14)30-12-5-3-10(18(20,21)22)8-11(12)19(23,24)25/h2-8H,1H3,(H,26,27,28)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50336739
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COC(=O)c1ccc(Oc2ccc(C=C3SC(O)=NC3=O)cc2OC)c2ccccc12
Show InChI InChI=1S/C23H17NO6S/c1-28-19-11-13(12-20-21(25)24-23(27)31-20)7-9-18(19)30-17-10-8-16(22(26)29-2)14-5-3-4-6-15(14)17/h3-12H,1-2H3,(H,24,25,27)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50336754
PNG
(5-[4-(2-Chloro-4-trifluoromethylphenoxy)-3-methoxy...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C18H11ClF3NO4S/c1-26-14-6-9(7-15-16(24)23-17(25)28-15)2-4-13(14)27-12-5-3-10(8-11(12)19)18(20,21)22/h2-8H,1H3,(H,23,24,25)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50336753
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COC(=O)c1ccc(Oc2ccc(C=C3SC(O)=NC3=O)cc2OC)c(Cl)c1
Show InChI InChI=1S/C19H14ClNO6S/c1-25-15-7-10(8-16-17(22)21-19(24)28-16)3-5-14(15)27-13-6-4-11(9-12(13)20)18(23)26-2/h3-9H,1-2H3,(H,21,22,24)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336732
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C19H11F3N2O4S/c1-27-15-6-10(7-16-17(25)24-18(26)29-16)2-5-14(15)28-12-4-3-11(9-23)13(8-12)19(20,21)22/h2-8H,1H3,(H,24,25,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50336761
PNG
(5-[4-(2-Trifluoromethylphenoxy)-3-methoxybenzylide...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccccc1C(F)(F)F
Show InChI InChI=1S/C18H12F3NO4S/c1-25-14-8-10(9-15-16(23)22-17(24)27-15)6-7-13(14)26-12-5-3-2-4-11(12)18(19,20)21/h2-9H,1H3,(H,22,23,24)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50336754
PNG
(5-[4-(2-Chloro-4-trifluoromethylphenoxy)-3-methoxy...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C18H11ClF3NO4S/c1-26-14-6-9(7-15-16(24)23-17(25)28-15)2-4-13(14)27-12-5-3-10(8-11(12)19)18(20,21)22/h2-8H,1H3,(H,23,24,25)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50336730
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1C(F)(F)F)C#N
Show InChI InChI=1S/C19H11F3N2O4S/c1-27-15-7-10(8-16-17(25)24-18(26)29-16)2-5-14(15)28-13-4-3-11(9-23)6-12(13)19(20,21)22/h2-8H,1H3,(H,24,25,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to PPARgamma by fluorescence polarization assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50336730
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1C(F)(F)F)C#N
Show InChI InChI=1S/C19H11F3N2O4S/c1-27-15-7-10(8-16-17(25)24-18(26)29-16)2-5-14(15)28-13-4-3-11(9-23)6-12(13)19(20,21)22/h2-8H,1H3,(H,24,25,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50336730
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1C(F)(F)F)C#N
Show InChI InChI=1S/C19H11F3N2O4S/c1-27-15-7-10(8-16-17(25)24-18(26)29-16)2-5-14(15)28-13-4-3-11(9-23)6-12(13)19(20,21)22/h2-8H,1H3,(H,24,25,26)
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n/an/a>1.50E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human ERalpha LBD in human MCF7 cells assessed as inhibition of estradiol-induced cell proliferation after up to 6 days by cel...


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor gamma


(Homo sapiens)
BDBM50336730
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1C(F)(F)F)C#N
Show InChI InChI=1S/C19H11F3N2O4S/c1-27-15-7-10(8-16-17(25)24-18(26)29-16)2-5-14(15)28-13-4-3-11(9-23)6-12(13)19(20,21)22/h2-8H,1H3,(H,24,25,26)
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n/an/a>1.50E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human ERRgamma LBD by cell based luciferase reporter gene assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50336730
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1C(F)(F)F)C#N
Show InChI InChI=1S/C19H11F3N2O4S/c1-27-15-7-10(8-16-17(25)24-18(26)29-16)2-5-14(15)28-13-4-3-11(9-23)6-12(13)19(20,21)22/h2-8H,1H3,(H,24,25,26)
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n/an/a>1.50E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human PPARalpha LBD by cell based luciferase reporter gene assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta (PPAR delta)


(Homo sapiens (Human))
BDBM50336730
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1C(F)(F)F)C#N
Show InChI InChI=1S/C19H11F3N2O4S/c1-27-15-7-10(8-16-17(25)24-18(26)29-16)2-5-14(15)28-13-4-3-11(9-23)6-12(13)19(20,21)22/h2-8H,1H3,(H,24,25,26)
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n/an/a>1.50E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human PPARdelta LBD by cell based luciferase reporter gene assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50336730
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1C(F)(F)F)C#N
Show InChI InChI=1S/C19H11F3N2O4S/c1-27-15-7-10(8-16-17(25)24-18(26)29-16)2-5-14(15)28-13-4-3-11(9-23)6-12(13)19(20,21)22/h2-8H,1H3,(H,24,25,26)
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n/an/a>1.50E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to PPARgamma by fluorescence polarization assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens)
BDBM50336730
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1C(F)(F)F)C#N
Show InChI InChI=1S/C19H11F3N2O4S/c1-27-15-7-10(8-16-17(25)24-18(26)29-16)2-5-14(15)28-13-4-3-11(9-23)6-12(13)19(20,21)22/h2-8H,1H3,(H,24,25,26)
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n/an/a>1.50E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human RXRalpha LBD by cell based luciferase reporter gene assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50336730
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1C(F)(F)F)C#N
Show InChI InChI=1S/C19H11F3N2O4S/c1-27-15-7-10(8-16-17(25)24-18(26)29-16)2-5-14(15)28-13-4-3-11(9-23)6-12(13)19(20,21)22/h2-8H,1H3,(H,24,25,26)
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Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human ERbeta LBD by cell based luciferase reporter gene assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM50336730
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1C(F)(F)F)C#N
Show InChI InChI=1S/C19H11F3N2O4S/c1-27-15-7-10(8-16-17(25)24-18(26)29-16)2-5-14(15)28-13-4-3-11(9-23)6-12(13)19(20,21)22/h2-8H,1H3,(H,24,25,26)
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n/an/an/an/a>8.30E+3n/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at LXRbeta by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta (PPAR delta)


(Homo sapiens (Human))
BDBM50336730
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1C(F)(F)F)C#N
Show InChI InChI=1S/C19H11F3N2O4S/c1-27-15-7-10(8-16-17(25)24-18(26)29-16)2-5-14(15)28-13-4-3-11(9-23)6-12(13)19(20,21)22/h2-8H,1H3,(H,24,25,26)
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n/an/an/an/a>1.50E+4n/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human PPARdelta LBD by cell based luciferase reporter gene assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336730
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1C(F)(F)F)C#N
Show InChI InChI=1S/C19H11F3N2O4S/c1-27-15-7-10(8-16-17(25)24-18(26)29-16)2-5-14(15)28-13-4-3-11(9-23)6-12(13)19(20,21)22/h2-8H,1H3,(H,24,25,26)
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n/an/an/an/a 900n/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at 6his-tagged ERRalpha LBD assessed as recruitment of GST-labeled coactivator Scr2 by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens)
BDBM50336730
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1C(F)(F)F)C#N
Show InChI InChI=1S/C19H11F3N2O4S/c1-27-15-7-10(8-16-17(25)24-18(26)29-16)2-5-14(15)28-13-4-3-11(9-23)6-12(13)19(20,21)22/h2-8H,1H3,(H,24,25,26)
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n/an/an/an/a>1.50E+4n/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human RXRalpha LBD by cell based luciferase reporter gene assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor beta


(Homo sapiens)
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/an/an/a 4.60n/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at ZFP-fused ERRbeta LBD expressed in HEK293 cells by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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n/an/an/an/a 4.70n/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at LXRbeta by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens)
BDBM50336730
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1C(F)(F)F)C#N
Show InChI InChI=1S/C19H11F3N2O4S/c1-27-15-7-10(8-16-17(25)24-18(26)29-16)2-5-14(15)28-13-4-3-11(9-23)6-12(13)19(20,21)22/h2-8H,1H3,(H,24,25,26)
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n/an/an/an/a>8.30E+3n/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at RARalpha by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/an/an/a 1.40n/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human ERbeta LBD by cell based luciferase reporter gene assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1
Show InChI InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,22H,10-12H2,1H3,(H,20,23)
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n/an/an/an/a 350n/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human PPARgamma LBD by cell based luciferase reporter gene assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta (PPAR delta)


(Homo sapiens (Human))
BDBM50127222
PNG
(CHEMBL38508 | {4-[2-(3-Fluoro-4-trifluoromethyl-ph...)
Show SMILES Cc1nc(sc1CSc1ccc(OCC(O)=O)c(C)c1)-c1ccc(c(F)c1)C(F)(F)F
Show InChI InChI=1S/C21H17F4NO3S2/c1-11-7-14(4-6-17(11)29-9-19(27)28)30-10-18-12(2)26-20(31-18)13-3-5-15(16(22)8-13)21(23,24)25/h3-8H,9-10H2,1-2H3,(H,27,28)
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n/an/an/an/a 300n/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human PPARdelta LBD by cell based luciferase reporter gene assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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n/an/an/an/a 3.20n/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at LXRalpha by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens)
BDBM50052414
PNG
(4-(1,1,4,4-tetramethyl-1,2,3,4-tetrahydronaphthale...)
Show SMILES CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)19(24)23-16-8-5-14(6-9-16)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
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n/an/an/an/a 4n/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at RARalpha by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM50336730
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1C(F)(F)F)C#N
Show InChI InChI=1S/C19H11F3N2O4S/c1-27-15-7-10(8-16-17(25)24-18(26)29-16)2-5-14(15)28-13-4-3-11(9-23)6-12(13)19(20,21)22/h2-8H,1H3,(H,24,25,26)
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n/an/an/an/a>8.30E+3n/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at LXRalpha by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50336730
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1C(F)(F)F)C#N
Show InChI InChI=1S/C19H11F3N2O4S/c1-27-15-7-10(8-16-17(25)24-18(26)29-16)2-5-14(15)28-13-4-3-11(9-23)6-12(13)19(20,21)22/h2-8H,1H3,(H,24,25,26)
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n/an/an/an/a>1.50E+4n/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human ERbeta LBD by cell based luciferase reporter gene assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens)
BDBM50032675
PNG
(4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaph...)
Show SMILES Cc1cc2c(cc1C(=C)c1ccc(cc1)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)
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n/an/an/an/a 2.70n/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human RXRalpha LBD by cell based luciferase reporter gene assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50336730
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1C(F)(F)F)C#N
Show InChI InChI=1S/C19H11F3N2O4S/c1-27-15-7-10(8-16-17(25)24-18(26)29-16)2-5-14(15)28-13-4-3-11(9-23)6-12(13)19(20,21)22/h2-8H,1H3,(H,24,25,26)
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n/an/an/an/a>1.50E+4n/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human PPARalpha LBD by cell based luciferase reporter gene assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50336730
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1C(F)(F)F)C#N
Show InChI InChI=1S/C19H11F3N2O4S/c1-27-15-7-10(8-16-17(25)24-18(26)29-16)2-5-14(15)28-13-4-3-11(9-23)6-12(13)19(20,21)22/h2-8H,1H3,(H,24,25,26)
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n/an/an/an/a>1.50E+4n/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human ERalpha LBD in human MCF7 cells assessed as induction of cell proliferation after up to 6 days by celltiter-glo assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (human))
BDBM50336730
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1C(F)(F)F)C#N
Show InChI InChI=1S/C19H11F3N2O4S/c1-27-15-7-10(8-16-17(25)24-18(26)29-16)2-5-14(15)28-13-4-3-11(9-23)6-12(13)19(20,21)22/h2-8H,1H3,(H,24,25,26)
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n/an/an/an/a>1.50E+4n/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human PPARgamma LBD by cell based luciferase reporter gene assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM50336763
PNG
(4-(5-(2,5-dimethylphenyl)-1-methyl-1H-pyrazol-3-yl...)
Show SMILES Cc1ccc(C)c(c1)-c1cc(nn1C)-c1ccc(O)cc1
Show InChI InChI=1S/C18H18N2O/c1-12-4-5-13(2)16(10-12)18-11-17(19-20(18)3)14-6-8-15(21)9-7-14/h4-11,21H,1-3H3
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n/an/an/an/a 1.00E+3n/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at ERRalpha LBD expressed in HEK293 cells assessed as Gal4-SRC2 interaction by two hybrid luciferase reporter gene assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/an/an/a 5.90n/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at 6his-tagged ERRalpha LBD assessed as recruitment of GST-labeled coactivator Scr2 by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen-related receptor beta


(Homo sapiens)
BDBM50336730
PNG
(4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-meth...)
Show SMILES COc1cc(C=C2SC(O)=NC2=O)ccc1Oc1ccc(cc1C(F)(F)F)C#N
Show InChI InChI=1S/C19H11F3N2O4S/c1-27-15-7-10(8-16-17(25)24-18(26)29-16)2-5-14(15)28-13-4-3-11(9-23)6-12(13)19(20,21)22/h2-8H,1H3,(H,24,25,26)
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n/an/an/an/a 1.60E+3n/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at ZFP-fused ERRbeta LBD expressed in HEK293 cells by TR-FRET assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/an/an/a 10n/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human ERalpha LBD in human MCF7 cells assessed as induction of cell proliferation after up to 6 days by celltiter-glo assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50099491
PNG
(2-(4-(2-(3-cyclohexyl-1-(4-cyclohexylbutyl)ureido)...)
Show SMILES CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(O)=O
Show InChI InChI=1S/C29H46N2O3S/c1-29(2,27(32)33)35-26-18-16-24(17-19-26)20-22-31(28(34)30-25-14-7-4-8-15-25)21-10-9-13-23-11-5-3-6-12-23/h16-19,23,25H,3-15,20-22H2,1-2H3,(H,30,34)(H,32,33)
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n/an/an/an/a 400n/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Agonist activity at human PPARalpha LBD by cell based luciferase reporter gene assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%