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Compile Data Set for Download or QSAR

Found 54 hits Enz. Inhib. hit(s) with all data for entry = 50001341   
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))		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
Estrogen receptor


(Homo sapiens (Human))		BDBM50276802
PNG
(4-OHT | Afimoxifene | TamoGel)
Show SMILES CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
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n/an/a 6.30n/an/an/an/an/an/a



Janssen Research and Development LLC

Curated by ChEMBL


Assay Description
Inhibition of fluormone ES2 green binding to recombinant full length human ERalpha expressed in insect cells by fluorescence polarization assay

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
Estrogen receptor beta


(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 6.70n/an/an/an/an/an/a



Janssen Research and Development LLC

Curated by ChEMBL


Assay Description
Inhibition of fluormone ES2 binding to recombinant full length human ERbeta expressed in insect cells by fluorescence polarization assay

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		3D
3D Structure (crystal)
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))		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))		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))		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
Estrogen-related receptor gamma


(Homo sapiens (Human))		BDBM50276802
PNG
(4-OHT | Afimoxifene | TamoGel)
Show SMILES CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
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n/an/a 11n/an/an/an/an/an/a



Janssen Research and Development LLC

Curated by ChEMBL


Assay Description
Antagonist activity at ERRgamma (unknown origin) assessed as inhibition of co-activator peptide recruitment by TR-FRET assay

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))		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))		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))		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
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM50276814
PNG
(CHEMBL4163054)
Show SMILES FC(F)(F)c1cc(Cl)ccc1Cn1ncc2cc(\C=C3/SC(=O)N(C4CCNCC4)C3=O)ccc12
Show InChI InChI=1S/C24H20ClF3N4O2S/c25-17-3-2-15(19(11-17)24(26,27)28)13-31-20-4-1-14(9-16(20)12-30-31)10-21-22(33)32(23(34)35-21)18-5-7-29-8-6-18/h1-4,9-12,18,29H,5-8,13H2/b21-10-
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n/an/a 16n/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))		BDBM50276795
PNG
(CHEMBL4163375)
Show SMILES FC(F)(F)c1cc(Cl)ccc1Cn1ncc2cc(\C=C3/SC(=O)N(CCN4CCCC4)C3=O)ccc12
Show InChI InChI=1S/C25H22ClF3N4O2S/c26-19-5-4-17(20(13-19)25(27,28)29)15-33-21-6-3-16(11-18(21)14-30-33)12-22-23(34)32(24(35)36-22)10-9-31-7-1-2-8-31/h3-6,11-14H,1-2,7-10,15H2/b22-12-
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n/an/a 17n/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))		BDBM50276835
PNG
(CHEMBL4173278)
Show SMILES CS(=O)(=O)NC(=O)CN1C(=O)S\C(=C/c2ccc3n(Cc4ccc(Cl)cc4C(F)(F)F)ncc3c2)C1=O
Show InChI InChI=1S/C22H16ClF3N4O5S2/c1-37(34,35)28-19(31)11-29-20(32)18(36-21(29)33)7-12-2-5-17-14(6-12)9-27-30(17)10-13-3-4-15(23)8-16(13)22(24,25)26/h2-9H,10-11H2,1H3,(H,28,31)/b18-7-
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n/an/a 18n/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))		BDBM50276823
PNG
(CHEMBL4177113)
Show SMILES NS(=O)(=O)NC(=O)CN1C(=O)S\C(=C/c2ccc3n(Cc4ccc(Cl)cc4C(F)(F)F)ncc3c2)C1=O
Show InChI InChI=1S/C21H15ClF3N5O5S2/c22-14-3-2-12(15(7-14)21(23,24)25)9-30-16-4-1-11(5-13(16)8-27-30)6-17-19(32)29(20(33)36-17)10-18(31)28-37(26,34)35/h1-8H,9-10H2,(H,28,31)(H2,26,34,35)/b17-6-
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n/an/a 19n/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))		BDBM50276836
PNG
(CHEMBL4173757)
Show SMILES CN1CCC(CC1)N1C(=O)S\C(=C/c2ccc3n(Cc4ccc(Cl)cc4C(F)(F)F)ncc3c2)C1=O
Show InChI InChI=1S/C25H22ClF3N4O2S/c1-31-8-6-19(7-9-31)33-23(34)22(36-24(33)35)11-15-2-5-21-17(10-15)13-30-32(21)14-16-3-4-18(26)12-20(16)25(27,28)29/h2-5,10-13,19H,6-9,14H2,1H3/b22-11-
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n/an/a 19n/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))		BDBM50276812
PNG
(CHEMBL4164196)
Show SMILES CN1CC[C@@H]([C@@H](F)C1)N1C(=O)S\C(=C/c2ccc3n(Cc4ccc(Cl)cc4C(F)(F)F)ncc3c2)C1=O |r|
Show InChI InChI=1S/C25H21ClF4N4O2S/c1-32-7-6-21(19(27)13-32)34-23(35)22(37-24(34)36)9-14-2-5-20-16(8-14)11-31-33(20)12-15-3-4-17(26)10-18(15)25(28,29)30/h2-5,8-11,19,21H,6-7,12-13H2,1H3/b22-9-/t19-,21-/m0/s1
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n/an/a 22n/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))		BDBM50276831
PNG
(CHEMBL4164640)
Show SMILES N[C@@H](CO)CN1C(=O)S\C(=C/c2ccc3n(Cc4ccc(Cl)cc4C(F)(F)F)ncc3c2)C1=O |r|
Show InChI InChI=1S/C22H18ClF3N4O3S/c23-15-3-2-13(17(7-15)22(24,25)26)9-30-18-4-1-12(5-14(18)8-28-30)6-19-20(32)29(21(33)34-19)10-16(27)11-31/h1-8,16,31H,9-11,27H2/b19-6-/t16-/m1/s1
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n/an/a 23n/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))		BDBM50276797
PNG
(CHEMBL4174856)
Show SMILES CN1CC[C@H]([C@H](F)C1)N1C(=O)S\C(=C/c2ccc3n(Cc4ccc(Cl)cc4C(F)(F)F)ncc3c2)C1=O |r|
Show InChI InChI=1S/C25H21ClF4N4O2S/c1-32-7-6-21(19(27)13-32)34-23(35)22(37-24(34)36)9-14-2-5-20-16(8-14)11-31-33(20)12-15-3-4-17(26)10-18(15)25(28,29)30/h2-5,8-11,19,21H,6-7,12-13H2,1H3/b22-9-/t19-,21-/m1/s1
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n/an/a 23n/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))		BDBM50276833
PNG
(CHEMBL4175927)
Show SMILES CN1CC[C@H]([C@H](O)C1)N1C(=O)S\C(=C/c2ccc3n(Cc4ccc(Cl)cc4C(F)(F)F)ncc3c2)C1=O |r|
Show InChI InChI=1S/C25H22ClF3N4O3S/c1-31-7-6-20(21(34)13-31)33-23(35)22(37-24(33)36)9-14-2-5-19-16(8-14)11-30-32(19)12-15-3-4-17(26)10-18(15)25(27,28)29/h2-5,8-11,20-21,34H,6-7,12-13H2,1H3/b22-9-/t20-,21-/m1/s1
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n/an/a 23n/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))		BDBM50276824
PNG
(CHEMBL4169919)
Show SMILES CN(C)S(=O)(=O)NC(=O)CN1C(=O)S\C(=C/c2ccc3n(Cc4ccc(Cl)cc4C(F)(F)F)ncc3c2)C1=O
Show InChI InChI=1S/C23H19ClF3N5O5S2/c1-30(2)39(36,37)29-20(33)12-31-21(34)19(38-22(31)35)8-13-3-6-18-15(7-13)10-28-32(18)11-14-4-5-16(24)9-17(14)23(25,26)27/h3-10H,11-12H2,1-2H3,(H,29,33)/b19-8-
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n/an/a 23n/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))		BDBM50276825
PNG
(CHEMBL4161594)
Show SMILES C[C@H](N)CN1C(=O)S\C(=C/c2ccc3n(Cc4ccc(Cl)cc4C(F)(F)F)ncc3c2)C1=O |r|
Show InChI InChI=1S/C22H18ClF3N4O2S/c1-12(27)10-29-20(31)19(33-21(29)32)7-13-2-5-18-15(6-13)9-28-30(18)11-14-3-4-16(23)8-17(14)22(24,25)26/h2-9,12H,10-11,27H2,1H3/b19-7-/t12-/m0/s1
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n/an/a 24n/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))		BDBM50276810
PNG
(CHEMBL4161992)
Show SMILES FC(F)(F)c1cc(Cl)ccc1Cn1ncc2cc(\C=C3/SC(=O)N(CC(=O)NS(=O)(=O)N4CCCC4)C3=O)ccc12
Show InChI InChI=1S/C25H21ClF3N5O5S2/c26-18-5-4-16(19(11-18)25(27,28)29)13-34-20-6-3-15(9-17(20)12-30-34)10-21-23(36)33(24(37)40-21)14-22(35)31-41(38,39)32-7-1-2-8-32/h3-6,9-12H,1-2,7-8,13-14H2,(H,31,35)/b21-10-
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n/an/a 25n/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))		BDBM50276832
PNG
(CHEMBL4168072)
Show SMILES O[C@@H]1CNCC[C@H]1N1C(=O)S\C(=C/c2ccc3n(Cc4ccc(Cl)cc4C(F)(F)F)ncc3c2)C1=O |r|
Show InChI InChI=1S/C24H20ClF3N4O3S/c25-16-3-2-14(17(9-16)24(26,27)28)12-31-18-4-1-13(7-15(18)10-30-31)8-21-22(34)32(23(35)36-21)19-5-6-29-11-20(19)33/h1-4,7-10,19-20,29,33H,5-6,11-12H2/b21-8-/t19-,20-/m1/s1
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n/an/a 25n/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))		BDBM50276804
PNG
(CHEMBL4171282)
Show SMILES OC(=O)CN1C(=O)S\C(=C/c2ccc3n(Cc4ccc(cc4C(F)(F)F)C(F)(F)F)ncc3c2)C1=O
Show InChI InChI=1S/C22H13F6N3O4S/c23-21(24,25)14-3-2-12(15(7-14)22(26,27)28)9-31-16-4-1-11(5-13(16)8-29-31)6-17-19(34)30(10-18(32)33)20(35)36-17/h1-8H,9-10H2,(H,32,33)/b17-6-
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n/an/a 26n/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))		BDBM50276821
PNG
(CHEMBL4167938)
Show SMILES Cc1nn(Cc2ccc(Cl)cc2C(F)(F)F)c2ccc(\C=C3/SC(=O)N(CC(O)=O)C3=O)cc12
Show InChI InChI=1S/C22H15ClF3N3O4S/c1-11-15-6-12(7-18-20(32)28(10-19(30)31)21(33)34-18)2-5-17(15)29(27-11)9-13-3-4-14(23)8-16(13)22(24,25)26/h2-8H,9-10H2,1H3,(H,30,31)/b18-7-
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n/an/a 28n/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))		BDBM50276815
PNG
(CHEMBL4171419)
Show SMILES F[C@@H]1CNCC[C@H]1N1C(=O)S\C(=C/c2ccc3n(Cc4ccc(Cl)cc4C(F)(F)F)ncc3c2)C1=O |r|
Show InChI InChI=1S/C24H19ClF4N4O2S/c25-16-3-2-14(17(9-16)24(27,28)29)12-32-19-4-1-13(7-15(19)10-31-32)8-21-22(34)33(23(35)36-21)20-5-6-30-11-18(20)26/h1-4,7-10,18,20,30H,5-6,11-12H2/b21-8-/t18-,20-/m1/s1
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n/an/a 34n/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))		BDBM50276819
PNG
(CHEMBL4174736)
Show SMILES FC(F)(F)c1cc(Cl)ccc1Cn1ncc2cc(\C=C3/SC(=O)N(CCN4CCOCC4)C3=O)ccc12
Show InChI InChI=1S/C25H22ClF3N4O3S/c26-19-3-2-17(20(13-19)25(27,28)29)15-33-21-4-1-16(11-18(21)14-30-33)12-22-23(34)32(24(35)37-22)6-5-31-7-9-36-10-8-31/h1-4,11-14H,5-10,15H2/b22-12-
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n/an/a 43n/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))		BDBM50276838
PNG
(CHEMBL4160799)
Show SMILES CN1CC[C@@H]([C@H](F)C1)N1C(=O)S\C(=C/c2ccc3n(Cc4ccc(Cl)cc4C(F)(F)F)ncc3c2)C1=O |r|
Show InChI InChI=1S/C25H21ClF4N4O2S/c1-32-7-6-21(19(27)13-32)34-23(35)22(37-24(34)36)9-14-2-5-20-16(8-14)11-31-33(20)12-15-3-4-17(26)10-18(15)25(28,29)30/h2-5,8-11,19,21H,6-7,12-13H2,1H3/b22-9-/t19-,21+/m1/s1
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n/an/a 45n/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))		BDBM50276813
PNG
(CHEMBL4170236)
Show SMILES COc1ccc(Cn2ncc3cc(\C=C4/SC(=O)N(CCN5CCCC5)C4=O)ccc23)c(c1)C(F)(F)F
Show InChI InChI=1S/C26H25F3N4O3S/c1-36-20-6-5-18(21(14-20)26(27,28)29)16-33-22-7-4-17(12-19(22)15-30-33)13-23-24(34)32(25(35)37-23)11-10-31-8-2-3-9-31/h4-7,12-15H,2-3,8-11,16H2,1H3/b23-13-
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n/an/a 46n/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))		BDBM50276837
PNG
(CHEMBL4159675)
Show SMILES Cc1nn(Cc2ccc(Cl)cc2C(F)(F)F)c2ccc(\C=C3/SC(=O)N(CC(=O)NS(=O)(=O)N4CCCC4)C3=O)cc12
Show InChI InChI=1S/C26H23ClF3N5O5S2/c1-15-19-10-16(4-7-21(19)35(31-15)13-17-5-6-18(27)12-20(17)26(28,29)30)11-22-24(37)34(25(38)41-22)14-23(36)32-42(39,40)33-8-2-3-9-33/h4-7,10-12H,2-3,8-9,13-14H2,1H3,(H,32,36)/b22-11-
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n/an/a 54n/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
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50030474
PNG
(Avandamet | Avandaryl | Avandia | BRL-49653 | CHEB...)
Show SMILES CN(CCOc1ccc(CC2SC(=O)NC2=O)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/h2-9,15H,10-12H2,1H3,(H,20,22,23)
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n/an/a 103n/an/an/an/an/an/a



Janssen Research and Development LLC

Curated by ChEMBL


Assay Description
Inhibition of fluormone PPARgamma Green binding to recombinant N-terminal GST-tagged human PPARgamma LBD by fluorescence polarization assay

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		3D
3D Structure (crystal)
Steroid hormone receptor ERR1


(Homo sapiens (Human))		BDBM50276820
PNG
(CHEMBL4160018)
Show SMILES FC(F)(F)c1ccc(Cn2ncc3cc(\C=C4/SC(=O)N(CCN5CCCC5)C4=O)ccc23)c(c1)C(F)(F)F
Show InChI InChI=1S/C26H22F6N4O2S/c27-25(28,29)19-5-4-17(20(13-19)26(30,31)32)15-36-21-6-3-16(11-18(21)14-33-36)12-22-23(37)35(24(38)39-22)10-9-34-7-1-2-8-34/h3-6,11-14H,1-2,7-10,15H2/b22-12-
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n/an/a 580n/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 ERR2


(Homo sapiens (Human))		BDBM50276802
PNG
(4-OHT | Afimoxifene | TamoGel)
Show SMILES CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
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n/an/a 886n/an/an/an/an/an/a



Janssen Research and Development LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant GST-tagged human ERRbeta LBD assessed as inhibition of fluorescein-labeled coactivator peptide recruitment preincu...

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
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50276797
PNG
(CHEMBL4174856)
Show SMILES CN1CC[C@H]([C@H](F)C1)N1C(=O)S\C(=C/c2ccc3n(Cc4ccc(Cl)cc4C(F)(F)F)ncc3c2)C1=O |r|
Show InChI InChI=1S/C25H21ClF4N4O2S/c1-32-7-6-21(19(27)13-32)34-23(35)22(37-24(34)36)9-14-2-5-20-16(8-14)11-31-33(20)12-15-3-4-17(26)10-18(15)25(28,29)30/h2-5,8-11,19,21H,6-7,12-13H2,1H3/b22-9-/t19-,21-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Research and Development LLC

Curated by ChEMBL


Assay Description
Inhibition of fluormone PPARgamma Green binding to recombinant N-terminal GST-tagged human PPARgamma LBD by fluorescence polarization assay

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
Oxysterols receptor LXR-beta


(Homo sapiens (Human))		BDBM50276797
PNG
(CHEMBL4174856)
Show SMILES CN1CC[C@H]([C@H](F)C1)N1C(=O)S\C(=C/c2ccc3n(Cc4ccc(Cl)cc4C(F)(F)F)ncc3c2)C1=O |r|
Show InChI InChI=1S/C25H21ClF4N4O2S/c1-32-7-6-21(19(27)13-32)34-23(35)22(37-24(34)36)9-14-2-5-20-16(8-14)11-31-33(20)12-15-3-4-17(26)10-18(15)25(28,29)30/h2-5,8-11,19,21H,6-7,12-13H2,1H3/b22-9-/t19-,21-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Research and Development LLC

Curated by ChEMBL


Assay Description
Agonist activity at recombinant GST-tagged human LXRbeta LBD assessed as fluorescein-labeled coactivator peptide recruitment preincubated with enzyme...

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 ERR2


(Homo sapiens (Human))		BDBM50276797
PNG
(CHEMBL4174856)
Show SMILES CN1CC[C@H]([C@H](F)C1)N1C(=O)S\C(=C/c2ccc3n(Cc4ccc(Cl)cc4C(F)(F)F)ncc3c2)C1=O |r|
Show InChI InChI=1S/C25H21ClF4N4O2S/c1-32-7-6-21(19(27)13-32)34-23(35)22(37-24(34)36)9-14-2-5-20-16(8-14)11-31-33(20)12-15-3-4-17(26)10-18(15)25(28,29)30/h2-5,8-11,19,21H,6-7,12-13H2,1H3/b22-9-/t19-,21-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Research and Development LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant GST-tagged human ERRbeta LBD assessed as inhibition of fluorescein-labeled coactivator peptide recruitment preincu...

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
Estrogen receptor


(Homo sapiens (Human))		BDBM50276797
PNG
(CHEMBL4174856)
Show SMILES CN1CC[C@H]([C@H](F)C1)N1C(=O)S\C(=C/c2ccc3n(Cc4ccc(Cl)cc4C(F)(F)F)ncc3c2)C1=O |r|
Show InChI InChI=1S/C25H21ClF4N4O2S/c1-32-7-6-21(19(27)13-32)34-23(35)22(37-24(34)36)9-14-2-5-20-16(8-14)11-31-33(20)12-15-3-4-17(26)10-18(15)25(28,29)30/h2-5,8-11,19,21H,6-7,12-13H2,1H3/b22-9-/t19-,21-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Research and Development LLC

Curated by ChEMBL


Assay Description
Inhibition of fluormone ES2 green binding to recombinant full length human ERalpha expressed in insect cells by fluorescence polarization assay

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
Retinoic acid receptor RXR-beta


(Homo sapiens (Human))		BDBM50276797
PNG
(CHEMBL4174856)
Show SMILES CN1CC[C@H]([C@H](F)C1)N1C(=O)S\C(=C/c2ccc3n(Cc4ccc(Cl)cc4C(F)(F)F)ncc3c2)C1=O |r|
Show InChI InChI=1S/C25H21ClF4N4O2S/c1-32-7-6-21(19(27)13-32)34-23(35)22(37-24(34)36)9-14-2-5-20-16(8-14)11-31-33(20)12-15-3-4-17(26)10-18(15)25(28,29)30/h2-5,8-11,19,21H,6-7,12-13H2,1H3/b22-9-/t19-,21-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Research and Development LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant GST-tagged human RXRbeta LBD assessed as inhibition of all-trans-retinoic acid-induced fluorescein-labeled coactiv...

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
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50276797
PNG
(CHEMBL4174856)
Show SMILES CN1CC[C@H]([C@H](F)C1)N1C(=O)S\C(=C/c2ccc3n(Cc4ccc(Cl)cc4C(F)(F)F)ncc3c2)C1=O |r|
Show InChI InChI=1S/C25H21ClF4N4O2S/c1-32-7-6-21(19(27)13-32)34-23(35)22(37-24(34)36)9-14-2-5-20-16(8-14)11-31-33(20)12-15-3-4-17(26)10-18(15)25(28,29)30/h2-5,8-11,19,21H,6-7,12-13H2,1H3/b22-9-/t19-,21-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Research and Development LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant GST-tagged human PPARalpha LBD assessed as inhibition of GW7647-induced fluorescein-labeled coactivator peptide re...

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
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))		BDBM50276797
PNG
(CHEMBL4174856)
Show SMILES CN1CC[C@H]([C@H](F)C1)N1C(=O)S\C(=C/c2ccc3n(Cc4ccc(Cl)cc4C(F)(F)F)ncc3c2)C1=O |r|
Show InChI InChI=1S/C25H21ClF4N4O2S/c1-32-7-6-21(19(27)13-32)34-23(35)22(37-24(34)36)9-14-2-5-20-16(8-14)11-31-33(20)12-15-3-4-17(26)10-18(15)25(28,29)30/h2-5,8-11,19,21H,6-7,12-13H2,1H3/b22-9-/t19-,21-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Research and Development LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant GST-tagged human RXRalpha LBD assessed as inhibition of 9-cis-retinoic acid-induced fluorescein-labeled coactivato...

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
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))		BDBM50276797
PNG
(CHEMBL4174856)
Show SMILES CN1CC[C@H]([C@H](F)C1)N1C(=O)S\C(=C/c2ccc3n(Cc4ccc(Cl)cc4C(F)(F)F)ncc3c2)C1=O |r|
Show InChI InChI=1S/C25H21ClF4N4O2S/c1-32-7-6-21(19(27)13-32)34-23(35)22(37-24(34)36)9-14-2-5-20-16(8-14)11-31-33(20)12-15-3-4-17(26)10-18(15)25(28,29)30/h2-5,8-11,19,21H,6-7,12-13H2,1H3/b22-9-/t19-,21-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Research and Development LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant GST-tagged human LXRalpha LBD assessed as inhibition of TO901317-induced fluorescein-labeled coactivator peptide r...

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
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM50276797
PNG
(CHEMBL4174856)
Show SMILES CN1CC[C@H]([C@H](F)C1)N1C(=O)S\C(=C/c2ccc3n(Cc4ccc(Cl)cc4C(F)(F)F)ncc3c2)C1=O |r|
Show InChI InChI=1S/C25H21ClF4N4O2S/c1-32-7-6-21(19(27)13-32)34-23(35)22(37-24(34)36)9-14-2-5-20-16(8-14)11-31-33(20)12-15-3-4-17(26)10-18(15)25(28,29)30/h2-5,8-11,19,21H,6-7,12-13H2,1H3/b22-9-/t19-,21-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Research and Development LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant GST-tagged human PPARdelta LBD assessed as inhibition of GW0742-induced fluorescein-labeled coactivator peptide re...

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
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50276797
PNG
(CHEMBL4174856)
Show SMILES CN1CC[C@H]([C@H](F)C1)N1C(=O)S\C(=C/c2ccc3n(Cc4ccc(Cl)cc4C(F)(F)F)ncc3c2)C1=O |r|
Show InChI InChI=1S/C25H21ClF4N4O2S/c1-32-7-6-21(19(27)13-32)34-23(35)22(37-24(34)36)9-14-2-5-20-16(8-14)11-31-33(20)12-15-3-4-17(26)10-18(15)25(28,29)30/h2-5,8-11,19,21H,6-7,12-13H2,1H3/b22-9-/t19-,21-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Research and Development LLC

Curated by ChEMBL


Assay Description
Inhibition of fluormone ES2 binding to recombinant full length human ERbeta expressed in insect cells by fluorescence polarization assay

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
Estrogen-related receptor gamma


(Homo sapiens (Human))		BDBM50276797
PNG
(CHEMBL4174856)
Show SMILES CN1CC[C@H]([C@H](F)C1)N1C(=O)S\C(=C/c2ccc3n(Cc4ccc(Cl)cc4C(F)(F)F)ncc3c2)C1=O |r|
Show InChI InChI=1S/C25H21ClF4N4O2S/c1-32-7-6-21(19(27)13-32)34-23(35)22(37-24(34)36)9-14-2-5-20-16(8-14)11-31-33(20)12-15-3-4-17(26)10-18(15)25(28,29)30/h2-5,8-11,19,21H,6-7,12-13H2,1H3/b22-9-/t19-,21-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Research and Development LLC

Curated by ChEMBL


Assay Description
Antagonist activity at ERRgamma (unknown origin) assessed as inhibition of co-activator peptide recruitment by TR-FRET assay

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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50276815
PNG
(CHEMBL4171419)
Show SMILES F[C@@H]1CNCC[C@H]1N1C(=O)S\C(=C/c2ccc3n(Cc4ccc(Cl)cc4C(F)(F)F)ncc3c2)C1=O |r|
Show InChI InChI=1S/C24H19ClF4N4O2S/c25-16-3-2-14(17(9-16)24(27,28)29)12-32-19-4-1-13(7-15(19)10-31-32)8-21-22(34)33(23(35)36-21)20-5-6-30-11-18(20)26/h1-4,7-10,18,20,30H,5-6,11-12H2/b21-8-/t18-,20-/m1/s1
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n/an/a 2.10E+4n/an/an/an/an/an/a



Janssen Research and Development LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG

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
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50276797
PNG
(CHEMBL4174856)
Show SMILES CN1CC[C@H]([C@H](F)C1)N1C(=O)S\C(=C/c2ccc3n(Cc4ccc(Cl)cc4C(F)(F)F)ncc3c2)C1=O |r|
Show InChI InChI=1S/C25H21ClF4N4O2S/c1-32-7-6-21(19(27)13-32)34-23(35)22(37-24(34)36)9-14-2-5-20-16(8-14)11-31-33(20)12-15-3-4-17(26)10-18(15)25(28,29)30/h2-5,8-11,19,21H,6-7,12-13H2,1H3/b22-9-/t19-,21-/m1/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Janssen Research and Development LLC

Curated by ChEMBL


Assay Description
Agonist activity at recombinant GST-tagged human PPARalpha LBD assessed as fluorescein-labeled coactivator peptide recruitment preincubated with enzy...

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
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))		BDBM50276797
PNG
(CHEMBL4174856)
Show SMILES CN1CC[C@H]([C@H](F)C1)N1C(=O)S\C(=C/c2ccc3n(Cc4ccc(Cl)cc4C(F)(F)F)ncc3c2)C1=O |r|
Show InChI InChI=1S/C25H21ClF4N4O2S/c1-32-7-6-21(19(27)13-32)34-23(35)22(37-24(34)36)9-14-2-5-20-16(8-14)11-31-33(20)12-15-3-4-17(26)10-18(15)25(28,29)30/h2-5,8-11,19,21H,6-7,12-13H2,1H3/b22-9-/t19-,21-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/an/an/a>1.00E+4n/an/an/an/a



Janssen Research and Development LLC

Curated by ChEMBL


Assay Description
Agonist activity at recombinant GST-tagged human PPARdelta LBD assessed as fluorescein-labeled coactivator peptide recruitment preincubated with enzy...

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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