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Compile Data Set for Download or QSAR

Found 419 hits of affinity data for UniProtKB/TrEMBL: P11474   
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
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM312096
PNG
(4-bromo-6,8-dihydroxy-2-(4-hydroxyphenyl)isoquinol...)
Show SMILES Oc1ccc(cc1)-n1cc(Br)c2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10BrNO4/c16-12-7-17(8-1-3-9(18)4-2-8)15(21)14-11(12)5-10(19)6-13(14)20/h1-7,18-20H
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 32n/an/an/an/an/an/an/an/a



GTx, Inc.; THE UNITED STATES OF AMERICA AS REPRESENTED BY THE DEPARTMENT OF VETERANS AFFAIRS

US Patent


Assay Description
Estrogen receptor (ERβ) binding affinity of the NRBAs was also determined using an in vitro competitive radioligand-binding assay with [3H]-estr...

US Patent US9604931 (2017)


BindingDB Entry DOI: 10.7270/Q23N25FR
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM312133
PNG
(US9604931, 12z)
Show SMILES Oc1cc(O)c2c(c1)c(Br)cn(-c1ccc(O)c(F)c1)c2=O
Show InChI InChI=1S/C15H9BrFNO4/c16-10-6-18(7-1-2-12(20)11(17)3-7)15(22)14-9(10)4-8(19)5-13(14)21/h1-6,19-21H
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 40n/an/an/an/an/an/an/an/a



GTx, Inc.; THE UNITED STATES OF AMERICA AS REPRESENTED BY THE DEPARTMENT OF VETERANS AFFAIRS

US Patent


Assay Description
Estrogen receptor (ERβ) binding affinity of the NRBAs was also determined using an in vitro competitive radioligand-binding assay with [3H]-estr...

US Patent US9604931 (2017)


BindingDB Entry DOI: 10.7270/Q23N25FR
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM312140
PNG
(6,8-dihydroxy-2-(4-hydroxyphenyl)-4-(4-methoxyphen...)
Show SMILES COc1ccc(cc1)-c1cn(-c2ccc(O)cc2)c(=O)c2c(O)cc(O)cc12
Show InChI InChI=1S/C22H17NO5/c1-28-17-8-2-13(3-9-17)19-12-23(14-4-6-15(24)7-5-14)22(27)21-18(19)10-16(25)11-20(21)26/h2-12,24-26H,1H3
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 70n/an/an/an/an/an/an/an/a



GTx, Inc.; THE UNITED STATES OF AMERICA AS REPRESENTED BY THE DEPARTMENT OF VETERANS AFFAIRS

US Patent


Assay Description
Estrogen receptor (ERβ) binding affinity of the NRBAs was also determined using an in vitro competitive radioligand-binding assay with [3H]-estr...

US Patent US9604931 (2017)


BindingDB Entry DOI: 10.7270/Q23N25FR
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM312134
PNG
(4-bromo-6-methoxy-2-(4-methoxyphenyl)-1-oxo-1,2-di...)
Show SMILES COc1ccc(cc1)-n1cc(Br)c2cc(OC)cc(C#N)c2c1=O
Show InChI InChI=1S/C18H13BrN2O3/c1-23-13-5-3-12(4-6-13)21-10-16(19)15-8-14(24-2)7-11(9-20)17(15)18(21)22/h3-8,10H,1-2H3
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 76n/an/an/an/an/an/an/an/a



GTx, Inc.; THE UNITED STATES OF AMERICA AS REPRESENTED BY THE DEPARTMENT OF VETERANS AFFAIRS

US Patent


Assay Description
Estrogen receptor (ERβ) binding affinity of the NRBAs was also determined using an in vitro competitive radioligand-binding assay with [3H]-estr...

US Patent US9604931 (2017)


BindingDB Entry DOI: 10.7270/Q23N25FR
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM312135
PNG
(6,8-dihydroxy-2-(4-hydroxyphenyl)-1-oxo-1,2-dihydr...)
Show SMILES Oc1ccc(cc1)-n1cc(C#N)c2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C16H10N2O4/c17-7-9-8-18(10-1-3-11(19)4-2-10)16(22)15-13(9)5-12(20)6-14(15)21/h1-6,8,19-21H
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 94n/an/an/an/an/an/an/an/a



GTx, Inc.; THE UNITED STATES OF AMERICA AS REPRESENTED BY THE DEPARTMENT OF VETERANS AFFAIRS

US Patent


Assay Description
Estrogen receptor (ERβ) binding affinity of the NRBAs was also determined using an in vitro competitive radioligand-binding assay with [3H]-estr...

US Patent US9604931 (2017)


BindingDB Entry DOI: 10.7270/Q23N25FR
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM312151
PNG
((E)-6,8-dihydroxy-2-(4-hydroxyphenyl)-4-(prop-1-en...)
Show SMILES C\C=C\c1cn(-c2ccc(O)cc2)c(=O)c2c(O)cc(O)cc12
Show InChI InChI=1S/C18H15NO4/c1-2-3-11-10-19(12-4-6-13(20)7-5-12)18(23)17-15(11)8-14(21)9-16(17)22/h2-10,20-22H,1H3/b3-2+
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 102n/an/an/an/an/an/an/an/a



GTx, Inc.; THE UNITED STATES OF AMERICA AS REPRESENTED BY THE DEPARTMENT OF VETERANS AFFAIRS

US Patent


Assay Description
Estrogen receptor (ERβ) binding affinity of the NRBAs was also determined using an in vitro competitive radioligand-binding assay with [3H]-estr...

US Patent US9604931 (2017)


BindingDB Entry DOI: 10.7270/Q23N25FR
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM312149
PNG
(6,8-dihydroxy-2-(4-hydroxyphenyl)-4-(4-methoxyphen...)
Show SMILES Oc1ccc(cc1)-n1cc(-c2ccccc2)c2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C21H15NO4/c23-15-8-6-14(7-9-15)22-12-18(13-4-2-1-3-5-13)17-10-16(24)11-19(25)20(17)21(22)26/h1-12,23-25H
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 124n/an/an/an/an/an/an/an/a



GTx, Inc.; THE UNITED STATES OF AMERICA AS REPRESENTED BY THE DEPARTMENT OF VETERANS AFFAIRS

US Patent


Assay Description
Estrogen receptor (ERβ) binding affinity of the NRBAs was also determined using an in vitro competitive radioligand-binding assay with [3H]-estr...

US Patent US9604931 (2017)


BindingDB Entry DOI: 10.7270/Q23N25FR
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM312139
PNG
(2-(3-fluoro-4-hydroxyphenyl)-6,8-dihydroxy-4-vinyl...)
Show SMILES Oc1cc(O)c2c(c1)c(C=C)cn(-c1ccc(O)c(F)c1)c2=O
Show InChI InChI=1S/C17H12FNO4/c1-2-9-8-19(10-3-4-14(21)13(18)5-10)17(23)16-12(9)6-11(20)7-15(16)22/h2-8,20-22H,1H2
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 205n/an/an/an/an/an/an/an/a



GTx, Inc.; THE UNITED STATES OF AMERICA AS REPRESENTED BY THE DEPARTMENT OF VETERANS AFFAIRS

US Patent


Assay Description
Estrogen receptor (ERβ) binding affinity of the NRBAs was also determined using an in vitro competitive radioligand-binding assay with [3H]-estr...

US Patent US9604931 (2017)


BindingDB Entry DOI: 10.7270/Q23N25FR
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM312136
PNG
(4-bromo-6-hydroxy-2-(4-hydroxyphenyl)-1-oxo-1,2-di...)
Show SMILES Oc1ccc(cc1)-n1cc(Br)c2cc(O)cc(C#N)c2c1=O
Show InChI InChI=1S/C16H9BrN2O3/c17-14-8-19(10-1-3-11(20)4-2-10)16(22)15-9(7-18)5-12(21)6-13(14)15/h1-6,8,20-21H
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>394n/an/an/an/an/an/an/an/a



GTx, Inc.; THE UNITED STATES OF AMERICA AS REPRESENTED BY THE DEPARTMENT OF VETERANS AFFAIRS

US Patent


Assay Description
Estrogen receptor (ERβ) binding affinity of the NRBAs was also determined using an in vitro competitive radioligand-binding assay with [3H]-estr...

US Patent US9604931 (2017)


BindingDB Entry DOI: 10.7270/Q23N25FR
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM310198
PNG
(4-bromo-6-hydroxy-2-(4-hydroxyphenyl)isoquinolin-1...)
Show SMILES Oc1ccc(cc1)-n1cc(Br)c2cc(O)ccc2c1=O
Show InChI InChI=1S/C15H10BrNO3/c16-14-8-17(9-1-3-10(18)4-2-9)15(20)12-6-5-11(19)7-13(12)14/h1-8,18-19H
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 998n/an/an/an/an/an/an/an/a



GTx, Inc.; THE UNITED STATES OF AMERICA AS REPRESENTED BY THE DEPARTMENT OF VETERANS AFFAIRS

US Patent


Assay Description
Estrogen receptor (ERβ) binding affinity of the NRBAs was also determined using an in vitro competitive radioligand-binding assay with [3H]-estr...

US Patent US9604931 (2017)


BindingDB Entry DOI: 10.7270/Q23N25FR
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM312137
PNG
(6-hydroxy-2-(4-hydroxyphenyl)-4-phenylisoquinolin-...)
Show SMILES Oc1ccc(cc1)-n1cc(-c2ccccc2)c2cc(O)ccc2c1=O
Show InChI InChI=1S/C21H15NO3/c23-16-8-6-15(7-9-16)22-13-20(14-4-2-1-3-5-14)19-12-17(24)10-11-18(19)21(22)25/h1-13,23-24H
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 1.78E+3n/an/an/an/an/an/an/an/a



GTx, Inc.; THE UNITED STATES OF AMERICA AS REPRESENTED BY THE DEPARTMENT OF VETERANS AFFAIRS

US Patent


Assay Description
Estrogen receptor (ERβ) binding affinity of the NRBAs was also determined using an in vitro competitive radioligand-binding assay with [3H]-estr...

US Patent US9604931 (2017)


BindingDB Entry DOI: 10.7270/Q23N25FR
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM312138
PNG
(6-hydroxy-2-(4-hydroxyphenol)-4-(4-methoxyphenyl)i...)
Show SMILES COc1ccc(cc1)-c1cn(-c2ccc(O)cc2)c(=O)c2ccc(O)cc12
Show InChI InChI=1S/C22H17NO4/c1-27-18-9-2-14(3-10-18)21-13-23(15-4-6-16(24)7-5-15)22(26)19-11-8-17(25)12-20(19)21/h2-13,24-25H,1H3
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 2.10E+3n/an/an/an/an/an/an/an/a



GTx, Inc.; THE UNITED STATES OF AMERICA AS REPRESENTED BY THE DEPARTMENT OF VETERANS AFFAIRS

US Patent


Assay Description
Estrogen receptor (ERβ) binding affinity of the NRBAs was also determined using an in vitro competitive radioligand-binding assay with [3H]-estr...

US Patent US9604931 (2017)


BindingDB Entry DOI: 10.7270/Q23N25FR
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM50091046
PNG
(CHEMBL3582112)
Show SMILES Cc1noc(C)c1-c1cc2c(NC(C)(C)C(=O)C2(C)C)c2CCCc12 |(2.54,-4.54,;3.47,-3.72,;4.98,-4.05,;5.76,-2.71,;4.73,-1.56,;4.98,-.35,;3.33,-2.19,;2.01,-1.4,;.66,-2.12,;-.68,-1.4,;-.68,.15,;-2.01,.93,;-3.37,.15,;-4.42,-.49,;-3.33,1.39,;-3.37,-1.4,;-4.43,-2.04,;-2.01,-2.12,;-.91,-2.7,;-3.09,-2.71,;.66,.93,;.98,2.44,;2.53,2.61,;3.18,1.19,;2.01,.15,)|
Show InChI InChI=1S/C21H26N2O2/c1-11-17(12(2)25-23-11)15-10-16-18(14-9-7-8-13(14)15)22-21(5,6)19(24)20(16,3)4/h10,22H,7-9H2,1-6H3
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>2.30E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of fluormone ES2 from human recombinant estrogen receptor-alpha expressed in insect Sf9 cells after 120 mins by fluorescence polarizatio...

J Med Chem 58: 4918-26 (2015)


Article DOI: 10.1021/jm501758q
BindingDB Entry DOI: 10.7270/Q2WM1G4V
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM50169743
PNG
((13S,17S)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoro-pe...)
Show SMILES C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc1cc(O)ccc31 |r|
Show InChI InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1
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n/an/a 2n/an/an/an/an/an/a



University of Kansas Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha receptor in human MCF7 cells assessed as inhibition of cell growth after 6 days by crystal violet staining method

J Med Chem 56: 2779-90 (2013)


Article DOI: 10.1021/jm3013773
BindingDB Entry DOI: 10.7270/Q2CC121G
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM50212166
PNG
(7-chloro-6H-chromeno[4,3-b]quinoline-3,9-diol | CH...)
Show SMILES Oc1ccc-2c(OCc3c(Cl)c4cc(O)ccc4nc-23)c1
Show InChI InChI=1S/C16H10ClNO3/c17-15-11-5-8(19)2-4-13(11)18-16-10-3-1-9(20)6-14(10)21-7-12(15)16/h1-6,19-20H,7H2
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n/an/a 3.30n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human ERalpha

Bioorg Med Chem Lett 17: 4053-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.068
BindingDB Entry DOI: 10.7270/Q2V124HV
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM50212173
PNG
(7-bromo-6H-chromeno[4,3-b]quinoline-3,9-diol | CHE...)
Show SMILES Oc1ccc-2c(OCc3c(Br)c4cc(O)ccc4nc-23)c1
Show InChI InChI=1S/C16H10BrNO3/c17-15-11-5-8(19)2-4-13(11)18-16-10-3-1-9(20)6-14(10)21-7-12(15)16/h1-6,19-20H,7H2
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n/an/a 3.60n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human ERalpha

Bioorg Med Chem Lett 17: 4053-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.068
BindingDB Entry DOI: 10.7270/Q2V124HV
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
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/a 3.60n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human ERalpha

Bioorg Med Chem Lett 17: 4053-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.068
BindingDB Entry DOI: 10.7270/Q2V124HV
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM50171724
PNG
(4-Bromo-2-(4-hydroxy-phenyl)-quinolin-6-ol | 4-bro...)
Show SMILES Oc1ccc(cc1)-c1cc(Br)c2cc(O)ccc2n1
Show InChI InChI=1S/C15H10BrNO2/c16-13-8-15(9-1-3-10(18)4-2-9)17-14-6-5-11(19)7-12(13)14/h1-8,18-19H
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n/an/a 4.30n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human ERalpha

Bioorg Med Chem Lett 17: 4053-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.068
BindingDB Entry DOI: 10.7270/Q2V124HV
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM50501982
PNG
(CHEMBL4533857)
Show SMILES COc1cc(\C=C(/C#N)C(N)=O)ccc1OCc1ccc(cc1C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C20H14F6N2O3/c1-30-17-7-11(6-13(9-27)18(28)29)2-5-16(17)31-10-12-3-4-14(19(21,22)23)8-15(12)20(24,25)26/h2-8H,10H2,1H3,(H2,28,29)/b13-6+
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n/an/a 4.30n/an/an/an/an/an/a



Jinan University

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged ERRalpha-LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay

ACS Med Chem Lett 10: 767-772 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00025
BindingDB Entry DOI: 10.7270/Q2S185QM
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM50501984
PNG
(CHEMBL4578651)
Show SMILES COCCNC(=O)C(=C\c1ccc(OCc2ccc(cc2C(F)(F)F)C(F)(F)F)c(OC)c1)\C#N
Show InChI InChI=1S/C23H20F6N2O4/c1-33-8-7-31-21(32)16(12-30)9-14-3-6-19(20(10-14)34-2)35-13-15-4-5-17(22(24,25)26)11-18(15)23(27,28)29/h3-6,9-11H,7-8,13H2,1-2H3,(H,31,32)/b16-9+
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n/an/a 4.30n/an/an/an/an/an/a



Jinan University

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged ERRalpha-LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay

ACS Med Chem Lett 10: 767-772 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00025
BindingDB Entry DOI: 10.7270/Q2S185QM
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM50171726
PNG
(4-Chloro-2-(4-hydroxy-phenyl)-quinolin-6-ol | 4-ch...)
Show SMILES Oc1ccc(cc1)-c1cc(Cl)c2cc(O)ccc2n1
Show InChI InChI=1S/C15H10ClNO2/c16-13-8-15(9-1-3-10(18)4-2-9)17-14-6-5-11(19)7-12(13)14/h1-8,18-19H
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n/an/a 4.60n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human ERalpha

Bioorg Med Chem Lett 17: 4053-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.068
BindingDB Entry DOI: 10.7270/Q2V124HV
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM50501969
PNG
(CHEMBL4440692)
Show SMILES COc1cc(\C=C(/C#N)C(=O)NCCOCCC(O)=O)ccc1OCc1ccc(cc1C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C25H22F6N2O6/c1-37-21-11-15(10-17(13-32)23(36)33-7-9-38-8-6-22(34)35)2-5-20(21)39-14-16-3-4-18(24(26,27)28)12-19(16)25(29,30)31/h2-5,10-12H,6-9,14H2,1H3,(H,33,36)(H,34,35)/b17-10+
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n/an/a 4.70n/an/an/an/an/an/a



Jinan University

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged ERRalpha-LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay

ACS Med Chem Lett 10: 767-772 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00025
BindingDB Entry DOI: 10.7270/Q2S185QM
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM50276796
PNG
(CHEMBL4170306)
Show SMILES CN1CCC[C@H]1CN1C(=O)S\C(=C/c2ccc3n(Cc4ccc(Cl)cc4C(F)(F)F)ncc3c2)C1=O |r|
Show InChI InChI=1S/C25H22ClF3N4O2S/c1-31-8-2-3-19(31)14-32-23(34)22(36-24(32)35)10-15-4-7-21-17(9-15)12-30-33(21)13-16-5-6-18(26)11-20(16)25(27,28)29/h4-7,9-12,19H,2-3,8,13-14H2,1H3/b22-10-/t19-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Janssen Research and Development LLC

Curated by ChEMBL


Assay Description
Antagonist activity at His6-tagged ERRalpha LBD (unknown origin) assessed as inhibition of GST-tagged SRC-2 co-activator peptide recruitment after 18...

Eur J Med Chem 138: 830-853 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.015
BindingDB Entry DOI: 10.7270/Q2W098F7
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM50501980
PNG
(CHEMBL4467767)
Show SMILES COc1cc(\C=C(/C#N)C(=O)NCCCCC(=O)N[C@H](C(=O)N2C[C@@H](O)C[C@H]2C(=O)NCc2ccc(cc2)-c2scnc2C)C(C)(C)C)ccc1OCc1ccc(cc1C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C47H50F6N6O7S/c1-27-40(67-26-57-27)30-12-9-28(10-13-30)23-56-43(63)36-21-34(60)24-59(36)44(64)41(45(2,3)4)58-39(61)8-6-7-17-55-42(62)32(22-54)18-29-11-16-37(38(19-29)65-5)66-25-31-14-15-33(46(48,49)50)20-35(31)47(51,52)53/h9-16,18-20,26,34,36,41,60H,6-8,17,21,23-25H2,1-5H3,(H,55,62)(H,56,63)(H,58,61)/b32-18+/t34-,36-,41+/m0/s1
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n/an/a 5.30n/an/an/an/an/an/a



Jinan University

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged ERRalpha-LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay

ACS Med Chem Lett 10: 767-772 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00025
BindingDB Entry DOI: 10.7270/Q2S185QM
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM50501986
PNG
(CHEMBL4543370)
Show SMILES COc1cc(\C=C(/C#N)C(=O)NCCOCCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(cc2)-c2scnc2C)C(C)(C)C)ccc1OCc1ccc(cc1C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C49H54F6N6O9S/c1-29-42(71-28-59-29)32-9-6-30(7-10-32)25-58-45(65)38-23-36(62)26-61(38)46(66)43(47(2,3)4)60-41(63)14-16-68-18-19-69-17-15-57-44(64)34(24-56)20-31-8-13-39(40(21-31)67-5)70-27-33-11-12-35(48(50,51)52)22-37(33)49(53,54)55/h6-13,20-22,28,36,38,43,62H,14-19,23,25-27H2,1-5H3,(H,57,64)(H,58,65)(H,60,63)/b34-20+/t36-,38+,43-/m1/s1
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n/an/a 5.30n/an/an/an/an/an/a



Jinan University

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged ERRalpha-LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay

ACS Med Chem Lett 10: 767-772 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00025
BindingDB Entry DOI: 10.7270/Q2S185QM
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM50501971
PNG
(CHEMBL4514580)
Show SMILES COc1cc(\C=C(/C#N)C(O)=O)ccc1OCc1ccc(cc1C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C20H13F6NO4/c1-30-17-7-11(6-13(9-27)18(28)29)2-5-16(17)31-10-12-3-4-14(19(21,22)23)8-15(12)20(24,25)26/h2-8H,10H2,1H3,(H,28,29)/b13-6+
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n/an/a 5.70n/an/an/an/an/an/a



Jinan University

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged ERRalpha-LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay

ACS Med Chem Lett 10: 767-772 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00025
BindingDB Entry DOI: 10.7270/Q2S185QM
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM50501985
PNG
(CHEMBL4445475)
Show SMILES COc1cc(\C=C(/C#N)C(=O)NCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(cc2)-c2scnc2C)C(C)(C)C)ccc1OCc1ccc(cc1C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C48H52F6N6O7S/c1-28-41(68-27-58-28)31-13-10-29(11-14-31)24-57-44(64)37-22-35(61)25-60(37)45(65)42(46(2,3)4)59-40(62)9-7-6-8-18-56-43(63)33(23-55)19-30-12-17-38(39(20-30)66-5)67-26-32-15-16-34(47(49,50)51)21-36(32)48(52,53)54/h10-17,19-21,27,35,37,42,61H,6-9,18,22,24-26H2,1-5H3,(H,56,63)(H,57,64)(H,59,62)/b33-19+/t35-,37+,42-/m1/s1
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n/an/a 5.70n/an/an/an/an/an/a



Jinan University

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged ERRalpha-LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay

ACS Med Chem Lett 10: 767-772 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00025
BindingDB Entry DOI: 10.7270/Q2S185QM
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
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/a 6n/an/an/an/an/an/a



University of Kansas Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]E2 from human recombinant ERalpha receptor after overnight incubation by liquid scintillation counting analysis

J Med Chem 56: 2779-90 (2013)


Article DOI: 10.1021/jm3013773
BindingDB Entry DOI: 10.7270/Q2CC121G
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM50501973
PNG
(CHEMBL4444248)
Show SMILES COc1cc(\C=C(/C#N)C(=O)NCCCCC(O)=O)ccc1OCc1ccc(cc1C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C25H22F6N2O5/c1-37-21-11-15(10-17(13-32)23(36)33-9-3-2-4-22(34)35)5-8-20(21)38-14-16-6-7-18(24(26,27)28)12-19(16)25(29,30)31/h5-8,10-12H,2-4,9,14H2,1H3,(H,33,36)(H,34,35)/b17-10+
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n/an/a 6n/an/an/an/an/an/a



Jinan University

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged ERRalpha-LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay

ACS Med Chem Lett 10: 767-772 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00025
BindingDB Entry DOI: 10.7270/Q2S185QM
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM50212172
PNG
(3,9-dihydroxy-6H-chromeno[4,3-b]quinoline-7-carbon...)
Show SMILES Oc1ccc-2c(OCc3c-2nc2ccc(O)cc2c3C#N)c1
Show InChI InChI=1S/C17H10N2O3/c18-7-13-12-5-9(20)2-4-15(12)19-17-11-3-1-10(21)6-16(11)22-8-14(13)17/h1-6,20-21H,8H2
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n/an/a 6.10n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human ERalpha

Bioorg Med Chem Lett 17: 4053-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.068
BindingDB Entry DOI: 10.7270/Q2V124HV
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM50501975
PNG
(CHEMBL4456486)
Show SMILES COc1cc(\C=C(/C#N)C(=O)NCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(cc2)-c2scnc2C)C(C)(C)C)ccc1OCc1ccc(cc1C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C46H48F6N6O7S/c1-26-39(66-25-56-26)29-11-8-27(9-12-29)22-55-42(62)35-20-33(59)23-58(35)43(63)40(44(2,3)4)57-38(60)7-6-16-54-41(61)31(21-53)17-28-10-15-36(37(18-28)64-5)65-24-30-13-14-32(45(47,48)49)19-34(30)46(50,51)52/h8-15,17-19,25,33,35,40,59H,6-7,16,20,22-24H2,1-5H3,(H,54,61)(H,55,62)(H,57,60)/b31-17+/t33-,35+,40-/m1/s1
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n/an/a 6.30n/an/an/an/an/an/a



Jinan University

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged ERRalpha-LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay

ACS Med Chem Lett 10: 767-772 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00025
BindingDB Entry DOI: 10.7270/Q2S185QM
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM50501979
PNG
(CHEMBL4521251)
Show SMILES COc1cc(\C=C(/C#N)C(=O)NCCOCCOCCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(cc2)-c2scnc2C)C(C)(C)C)ccc1OCc1ccc(cc1C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C51H58F6N6O10S/c1-31-44(74-30-61-31)34-9-6-32(7-10-34)27-60-47(67)40-25-38(64)28-63(40)48(68)45(49(2,3)4)62-43(65)14-16-70-18-20-72-21-19-71-17-15-59-46(66)36(26-58)22-33-8-13-41(42(23-33)69-5)73-29-35-11-12-37(50(52,53)54)24-39(35)51(55,56)57/h6-13,22-24,30,38,40,45,64H,14-21,25,27-29H2,1-5H3,(H,59,66)(H,60,67)(H,62,65)/b36-22+/t38-,40+,45-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Jinan University

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged ERRalpha-LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay

ACS Med Chem Lett 10: 767-772 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00025
BindingDB Entry DOI: 10.7270/Q2S185QM
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM50501974
PNG
(CHEMBL4461157)
Show SMILES COc1cc(\C=C(/C#N)C(=O)NCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(cc2)-c2scnc2C)C(C)(C)C)ccc1OCc1ccc(cc1C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C45H46F6N6O7S/c1-25-38(65-24-55-25)28-9-6-26(7-10-28)21-54-41(61)34-19-32(58)22-57(34)42(62)39(43(2,3)4)56-37(59)14-15-53-40(60)30(20-52)16-27-8-13-35(36(17-27)63-5)64-23-29-11-12-31(44(46,47)48)18-33(29)45(49,50)51/h6-13,16-18,24,32,34,39,58H,14-15,19,21-23H2,1-5H3,(H,53,60)(H,54,61)(H,56,59)/b30-16+/t32-,34+,39-/m1/s1
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n/an/a 7.30n/an/an/an/an/an/a



Jinan University

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged ERRalpha-LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay

ACS Med Chem Lett 10: 767-772 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00025
BindingDB Entry DOI: 10.7270/Q2S185QM
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM50501978
PNG
(CHEMBL4532018)
Show SMILES COc1cc(\C=C(/C#N)C(=O)NCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(cc2)-c2scnc2C)C(C)(C)C)ccc1OCc1ccc(cc1C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C50H56F6N6O7S/c1-30-43(70-29-60-30)33-15-12-31(13-16-33)26-59-46(66)39-24-37(63)27-62(39)47(67)44(48(2,3)4)61-42(64)11-9-7-6-8-10-20-58-45(65)35(25-57)21-32-14-19-40(41(22-32)68-5)69-28-34-17-18-36(49(51,52)53)23-38(34)50(54,55)56/h12-19,21-23,29,37,39,44,63H,6-11,20,24,26-28H2,1-5H3,(H,58,65)(H,59,66)(H,61,64)/b35-21+/t37-,39+,44-/m1/s1
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n/an/a 7.70n/an/an/an/an/an/a



Jinan University

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged ERRalpha-LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay

ACS Med Chem Lett 10: 767-772 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00025
BindingDB Entry DOI: 10.7270/Q2S185QM
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM50501981
PNG
(CHEMBL4218019)
Show SMILES COc1cc(\C=C2/SC(=O)N(CCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(cc3)-c3scnc3C)C(C)(C)C)C2=O)ccc1Oc1ccc(cc1C(F)(F)F)C#N |r|
Show InChI InChI=1S/C46H47F3N6O9S2/c1-26-39(65-25-52-26)30-10-6-27(7-11-30)23-51-41(58)33-21-31(56)24-55(33)43(60)40(45(2,3)4)53-38(57)14-16-63-17-15-54-42(59)37(66-44(54)61)20-28-8-13-35(36(19-28)62-5)64-34-12-9-29(22-50)18-32(34)46(47,48)49/h6-13,18-20,25,31,33,40,56H,14-17,21,23-24H2,1-5H3,(H,51,58)(H,53,57)/b37-20-/t31-,33+,40-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Jinan University

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged ERRalpha-LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay

ACS Med Chem Lett 10: 767-772 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00025
BindingDB Entry DOI: 10.7270/Q2S185QM
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM50276818
PNG
(CHEMBL4161346)
Show SMILES COc1ccc(Cn2ncc3cc(\C=C4/SC(=O)N(C5CCC(CC5)C(O)=O)C4=O)ccc23)c(c1)C(F)(F)F |(9.02,-29.93,;9.49,-28.47,;8.46,-27.32,;8.94,-25.85,;7.91,-24.71,;6.41,-25.04,;5.38,-23.89,;5.86,-22.43,;4.95,-21.18,;5.86,-19.94,;7.32,-20.41,;8.65,-19.64,;9.99,-20.4,;11.32,-19.63,;12.66,-20.39,;12.82,-21.92,;14.33,-22.24,;14.96,-23.64,;15.09,-20.9,;16.62,-20.73,;17.53,-21.98,;19.05,-21.81,;19.68,-20.41,;18.77,-19.16,;17.23,-19.32,;21.21,-20.24,;22.12,-21.49,;21.84,-18.83,;14.06,-19.76,;14.37,-18.25,;9.99,-21.95,;8.66,-22.72,;7.32,-21.95,;5.93,-26.49,;6.95,-27.64,;4.41,-26.8,;3.04,-27.09,;3.16,-25.79,;3.67,-28.23,)|
Show InChI InChI=1S/C27H24F3N3O5S/c1-38-20-8-5-17(21(12-20)27(28,29)30)14-32-22-9-2-15(10-18(22)13-31-32)11-23-24(34)33(26(37)39-23)19-6-3-16(4-7-19)25(35)36/h2,5,8-13,16,19H,3-4,6-7,14H2,1H3,(H,35,36)/b23-11-
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n/an/a 8n/an/an/an/an/an/a



Janssen Research and Development LLC

Curated by ChEMBL


Assay Description
Antagonist activity at His6-tagged ERRalpha LBD (unknown origin) assessed as inhibition of GST-tagged SRC-2 co-activator peptide recruitment after 18...

Eur J Med Chem 138: 830-853 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.015
BindingDB Entry DOI: 10.7270/Q2W098F7
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM50276805
PNG
(CHEMBL4166492)
Show SMILES CC(=O)NS(=O)(=O)CN1C(=O)S\C(=C/c2ccc3n(Cc4ccc(Cl)cc4C(F)(F)F)ncc3c2)C1=O
Show InChI InChI=1S/C22H16ClF3N4O5S2/c1-12(31)28-37(34,35)11-29-20(32)19(36-21(29)33)7-13-2-5-18-15(6-13)9-27-30(18)10-14-3-4-16(23)8-17(14)22(24,25)26/h2-9H,10-11H2,1H3,(H,28,31)/b19-7-
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n/an/a 8n/an/an/an/an/an/a



Janssen Research and Development LLC

Curated by ChEMBL


Assay Description
Antagonist activity at His6-tagged ERRalpha LBD (unknown origin) assessed as inhibition of GST-tagged SRC-2 co-activator peptide recruitment after 18...

Eur J Med Chem 138: 830-853 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.015
BindingDB Entry DOI: 10.7270/Q2W098F7
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM50276803
PNG
(CHEMBL4169272)
Show SMILES COc1ccc(Cn2ncc3cc(\C=C4/SC(=O)N(CCN5CCOCC5)C4=O)ccc23)c(c1)C(F)(F)F
Show InChI InChI=1S/C26H25F3N4O4S/c1-36-20-4-3-18(21(14-20)26(27,28)29)16-33-22-5-2-17(12-19(22)15-30-33)13-23-24(34)32(25(35)38-23)7-6-31-8-10-37-11-9-31/h2-5,12-15H,6-11,16H2,1H3/b23-13-
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n/an/a 8n/an/an/an/an/an/a



Janssen Research and Development LLC

Curated by ChEMBL


Assay Description
Antagonist activity at His6-tagged ERRalpha LBD (unknown origin) assessed as inhibition of GST-tagged SRC-2 co-activator peptide recruitment after 18...

Eur J Med Chem 138: 830-853 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.015
BindingDB Entry DOI: 10.7270/Q2W098F7
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM50276817
PNG
(CHEMBL4159613)
Show SMILES OC(=O)CN1C(=O)S\C(=C/c2ccc3n(Cc4ccc(Cl)cc4C(F)(F)F)ncc3c2)C1=O
Show InChI InChI=1S/C21H13ClF3N3O4S/c22-14-3-2-12(15(7-14)21(23,24)25)9-28-16-4-1-11(5-13(16)8-26-28)6-17-19(31)27(10-18(29)30)20(32)33-17/h1-8H,9-10H2,(H,29,30)/b17-6-
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n/an/a 9n/an/an/an/an/an/a



Janssen Research and Development LLC

Curated by ChEMBL


Assay Description
Antagonist activity at His6-tagged ERRalpha LBD (unknown origin) assessed as inhibition of GST-tagged SRC-2 co-activator peptide recruitment after 18...

Eur J Med Chem 138: 830-853 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.015
BindingDB Entry DOI: 10.7270/Q2W098F7
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM50276834
PNG
(CHEMBL4163909)
Show SMILES COc1ccc(Cn2ncc3cc(\C=C4/SC(=O)N(CC(O)=O)C4=O)ccc23)c(c1)C(F)(F)F
Show InChI InChI=1S/C22H16F3N3O5S/c1-33-15-4-3-13(16(8-15)22(23,24)25)10-28-17-5-2-12(6-14(17)9-26-28)7-18-20(31)27(11-19(29)30)21(32)34-18/h2-9H,10-11H2,1H3,(H,29,30)/b18-7-
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n/an/a 9n/an/an/an/an/an/a



Janssen Research and Development LLC

Curated by ChEMBL


Assay Description
Antagonist activity at His6-tagged ERRalpha LBD (unknown origin) assessed as inhibition of GST-tagged SRC-2 co-activator peptide recruitment after 18...

Eur J Med Chem 138: 830-853 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.015
BindingDB Entry DOI: 10.7270/Q2W098F7
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM50501983
PNG
(CHEMBL4538025)
Show SMILES COc1cc(\C=C(/C#N)C(=O)NCCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(cc2)-c2scnc2C)C(C)(C)C)ccc1OCc1ccc(cc1C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C47H50F6N6O8S/c1-27-40(68-26-57-27)30-9-6-28(7-10-30)23-56-43(63)36-21-34(60)24-59(36)44(64)41(45(2,3)4)58-39(61)14-16-66-17-15-55-42(62)32(22-54)18-29-8-13-37(38(19-29)65-5)67-25-31-11-12-33(46(48,49)50)20-35(31)47(51,52)53/h6-13,18-20,26,34,36,41,60H,14-17,21,23-25H2,1-5H3,(H,55,62)(H,56,63)(H,58,61)/b32-18+/t34-,36+,41-/m1/s1
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n/an/a 9.30n/an/an/an/an/an/a



Jinan University

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged ERRalpha-LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay

ACS Med Chem Lett 10: 767-772 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00025
BindingDB Entry DOI: 10.7270/Q2S185QM
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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n/an/a 10n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human ERalpha

Bioorg Med Chem Lett 17: 4053-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.068
BindingDB Entry DOI: 10.7270/Q2V124HV
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM50501970
PNG
(CHEMBL4461263)
Show SMILES COc1cc(\C=C(/C#N)C(=O)NCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(cc2)-c2scnc2C)C(C)(C)C)ccc1OCc1ccc(cc1C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C46H48F6N6O8S/c1-26-39(67-25-56-26)29-9-6-27(7-10-29)21-55-42(62)35-19-33(59)22-58(35)43(63)40(44(2,3)4)57-38(60)24-65-15-14-54-41(61)31(20-53)16-28-8-13-36(37(17-28)64-5)66-23-30-11-12-32(45(47,48)49)18-34(30)46(50,51)52/h6-13,16-18,25,33,35,40,59H,14-15,19,21-24H2,1-5H3,(H,54,61)(H,55,62)(H,57,60)/b31-16+/t33-,35+,40-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Jinan University

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged ERRalpha-LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay

ACS Med Chem Lett 10: 767-772 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00025
BindingDB Entry DOI: 10.7270/Q2S185QM
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM50276816
PNG
(CHEMBL4166832)
Show SMILES OC(=O)C1CCC(CC1)N1C(=O)S\C(=C/c2ccc3n(Cc4ccc(Cl)cc4C(F)(F)F)ncc3c2)C1=O |(47.59,-35.76,;46.69,-34.51,;47.31,-33.11,;45.15,-34.68,;44.52,-36.09,;43,-36.25,;42.09,-35,;42.71,-33.59,;44.24,-33.43,;40.57,-35.17,;39.8,-36.51,;40.43,-37.91,;38.29,-36.19,;38.13,-34.66,;36.79,-33.9,;35.46,-34.67,;35.47,-36.22,;34.13,-37,;32.79,-36.23,;31.33,-36.7,;30.85,-38.16,;31.88,-39.31,;33.38,-38.98,;34.41,-40.12,;33.94,-41.59,;34.97,-42.74,;32.43,-41.91,;31.4,-40.77,;29.88,-41.08,;28.51,-41.36,;28.63,-40.06,;29.14,-42.51,;30.43,-35.45,;31.33,-34.21,;32.8,-34.69,;34.12,-33.91,;39.53,-34.03,;39.84,-32.52,)|
Show InChI InChI=1S/C26H21ClF3N3O4S/c27-18-5-2-16(20(11-18)26(28,29)30)13-32-21-8-1-14(9-17(21)12-31-32)10-22-23(34)33(25(37)38-22)19-6-3-15(4-7-19)24(35)36/h1-2,5,8-12,15,19H,3-4,6-7,13H2,(H,35,36)/b22-10-
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n/an/a 12n/an/an/an/an/an/a



Janssen Research and Development LLC

Curated by ChEMBL


Assay Description
Antagonist activity at His6-tagged ERRalpha LBD (unknown origin) assessed as inhibition of GST-tagged SRC-2 co-activator peptide recruitment after 18...

Eur J Med Chem 138: 830-853 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.015
BindingDB Entry DOI: 10.7270/Q2W098F7
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM50501977
PNG
(CHEMBL4469374)
Show SMILES COc1cc(\C=C(/C#N)C(=O)NCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(cc2)-c2scnc2C)C(C)(C)C)ccc1OCc1ccc(cc1C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C49H54F6N6O7S/c1-29-42(69-28-59-29)32-14-11-30(12-15-32)25-58-45(65)38-23-36(62)26-61(38)46(66)43(47(2,3)4)60-41(63)10-8-6-7-9-19-57-44(64)34(24-56)20-31-13-18-39(40(21-31)67-5)68-27-33-16-17-35(48(50,51)52)22-37(33)49(53,54)55/h11-18,20-22,28,36,38,43,62H,6-10,19,23,25-27H2,1-5H3,(H,57,64)(H,58,65)(H,60,63)/b34-20+/t36-,38+,43-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Jinan University

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged ERRalpha-LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay

ACS Med Chem Lett 10: 767-772 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00025
BindingDB Entry DOI: 10.7270/Q2S185QM
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(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 |w:13.12,c:17|
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 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
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM50276822
PNG
(CHEMBL4165363)
Show SMILES FC(F)(F)c1cc(Cl)ccc1Cn1ncc2cc(\C=C3/SC(=O)N(Cc4nnn[nH]4)C3=O)ccc12
Show InChI InChI=1S/C21H13ClF3N7O2S/c22-14-3-2-12(15(7-14)21(23,24)25)9-32-16-4-1-11(5-13(16)8-26-32)6-17-19(33)31(20(34)35-17)10-18-27-29-30-28-18/h1-8H,9-10H2,(H,27,28,29,30)/b17-6-
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n/an/a 13n/an/an/an/an/an/a



Janssen Research and Development LLC

Curated by ChEMBL


Assay Description
Antagonist activity at His6-tagged ERRalpha LBD (unknown origin) assessed as inhibition of GST-tagged SRC-2 co-activator peptide recruitment after 18...

Eur J Med Chem 138: 830-853 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.015
BindingDB Entry DOI: 10.7270/Q2W098F7
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM50501976
PNG
(CHEMBL4570799)
Show SMILES COc1cc(\C=C(/C#N)C(=O)NCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(cc2)-c2scnc2C)C(C)(C)C)ccc1OCc1ccc(cc1C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C47H50F6N6O7S/c1-27-40(67-26-57-27)30-12-9-28(10-13-30)23-56-43(63)36-21-34(60)24-59(36)44(64)41(45(2,3)4)58-39(61)8-6-7-17-55-42(62)32(22-54)18-29-11-16-37(38(19-29)65-5)66-25-31-14-15-33(46(48,49)50)20-35(31)47(51,52)53/h9-16,18-20,26,34,36,41,60H,6-8,17,21,23-25H2,1-5H3,(H,55,62)(H,56,63)(H,58,61)/b32-18+/t34-,36+,41-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Jinan University

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged ERRalpha-LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay

ACS Med Chem Lett 10: 767-772 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00025
BindingDB Entry DOI: 10.7270/Q2S185QM
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM50276830
PNG
(CHEMBL4172209)
Show SMILES OCCN1CCC(CC1)N1C(=O)S\C(=C/c2ccc3n(Cc4ccc(Cl)cc4C(F)(F)F)ncc3c2)C1=O
Show InChI InChI=1S/C26H24ClF3N4O3S/c27-19-3-2-17(21(13-19)26(28,29)30)15-33-22-4-1-16(11-18(22)14-31-33)12-23-24(36)34(25(37)38-23)20-5-7-32(8-6-20)9-10-35/h1-4,11-14,20,35H,5-10,15H2/b23-12-
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n/an/a 15n/an/an/an/an/an/a



Janssen Research and Development LLC

Curated by ChEMBL


Assay Description
Antagonist activity at His6-tagged ERRalpha LBD (unknown origin) assessed as inhibition of GST-tagged SRC-2 co-activator peptide recruitment after 18...

Eur J Med Chem 138: 830-853 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.015
BindingDB Entry DOI: 10.7270/Q2W098F7
More data for this
Ligand-Target Pair
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM50276811
PNG
(CHEMBL4172522)
Show SMILES FC(F)(F)c1cc(Cl)ccc1Cn1ncc2cc(\C=C3/SC(=O)N(C[C@H]4COCCN4)C3=O)ccc12 |r|
Show InChI InChI=1S/C24H20ClF3N4O3S/c25-17-3-2-15(19(9-17)24(26,27)28)11-32-20-4-1-14(7-16(20)10-30-32)8-21-22(33)31(23(34)36-21)12-18-13-35-6-5-29-18/h1-4,7-10,18,29H,5-6,11-13H2/b21-8-/t18-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Janssen Research and Development LLC

Curated by ChEMBL


Assay Description
Antagonist activity at His6-tagged ERRalpha LBD (unknown origin) assessed as inhibition of GST-tagged SRC-2 co-activator peptide recruitment after 18...

Eur J Med Chem 138: 830-853 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.015
BindingDB Entry DOI: 10.7270/Q2W098F7
More data for this
Ligand-Target Pair
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