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Compile Data Set for Download or QSAR

Found 67 hits with Last Name = 'torikai' and Initial = 'k'   
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 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 0.670n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]17-beta estradiol from GST-fused human recombinant ERbeta ligand binding domain expressed in Escherichia coli BL21alpha cells inc...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115274
BindingDB Entry DOI: 10.7270/Q2XD157Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(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 0.720n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]17-beta estradiol from GST-fused human recombinant ERalpha ligand binding domain expressed in Escherichia coli BL21alpha cells in...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115274
BindingDB Entry DOI: 10.7270/Q2XD157Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(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 0.820n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Antagonist activity at full length ERalpha (unknown origin) expressed in human HeLa cells incubated for 24 hrs by ERE-driven luciferase reporter gene...

Bioorg Med Chem 25: 5216-5237 (2017)


Article DOI: 10.1016/j.bmc.2017.07.067
BindingDB Entry DOI: 10.7270/Q26H4KVD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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 1.60n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]E2 from GST-fused ERbeta-LBD (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by liquid scintillation count...

Bioorg Med Chem 25: 5216-5237 (2017)


Article DOI: 10.1016/j.bmc.2017.07.067
BindingDB Entry DOI: 10.7270/Q26H4KVD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen-related receptor gamma


(Homo sapiens (Human))		BDBM29608
PNG
(Bisphenol A (BPA) | Diphenylolpropane | US9688816,...)
Show SMILES CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
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n/an/a 4.90n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Binding affinity to human ERRgamma

Bioorg Med Chem 25: 5216-5237 (2017)


Article DOI: 10.1016/j.bmc.2017.07.067
BindingDB Entry DOI: 10.7270/Q26H4KVD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50544710
PNG
(CHEMBL4642117)
Show SMILES Oc1ccc(cc1)C(c1ccc(O)cc1)C(Br)(Br)Br
Show InChI InChI=1S/C14H11Br3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H
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n/an/a 7.40n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]17-beta estradiol from GST-fused human recombinant ERbeta ligand binding domain expressed in Escherichia coli BL21alpha cells inc...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115274
BindingDB Entry DOI: 10.7270/Q2XD157Q
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50544707
PNG
(CHEBI:72754 | CHEMBL1900054)
Show SMILES Oc1ccc(cc1)C(c1ccc(O)cc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H
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n/an/a 15n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]17-beta estradiol from GST-fused human recombinant ERbeta ligand binding domain expressed in Escherichia coli BL21alpha cells inc...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115274
BindingDB Entry DOI: 10.7270/Q2XD157Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50544710
PNG
(CHEMBL4642117)
Show SMILES Oc1ccc(cc1)C(c1ccc(O)cc1)C(Br)(Br)Br
Show InChI InChI=1S/C14H11Br3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H
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n/an/a 15n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]17-beta estradiol from GST-fused human recombinant ERalpha ligand binding domain expressed in Escherichia coli BL21alpha cells in...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115274
BindingDB Entry DOI: 10.7270/Q2XD157Q
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50410509
PNG
(CHEMBL196585 | SJ000143975)
Show SMILES Oc1ccc(cc1)C(c1ccc(O)cc1)C(Cl)(Cl)Cl
Show InChI InChI=1S/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H
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n/an/a 15n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]17-beta estradiol from GST-fused human recombinant ERbeta ligand binding domain expressed in Escherichia coli BL21alpha cells inc...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115274
BindingDB Entry DOI: 10.7270/Q2XD157Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50544707
PNG
(CHEBI:72754 | CHEMBL1900054)
Show SMILES Oc1ccc(cc1)C(c1ccc(O)cc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H
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n/an/a 40n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]17-beta estradiol from GST-fused human recombinant ERalpha ligand binding domain expressed in Escherichia coli BL21alpha cells in...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115274
BindingDB Entry DOI: 10.7270/Q2XD157Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50544710
PNG
(CHEMBL4642117)
Show SMILES Oc1ccc(cc1)C(c1ccc(O)cc1)C(Br)(Br)Br
Show InChI InChI=1S/C14H11Br3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H
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n/an/a 40n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Antagonist activity at ERbeta (unknown origin) expressed in human HeLa cells assessed as inhibition of E2-induced transcriptional activity measured a...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115274
BindingDB Entry DOI: 10.7270/Q2XD157Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50410509
PNG
(CHEMBL196585 | SJ000143975)
Show SMILES Oc1ccc(cc1)C(c1ccc(O)cc1)C(Cl)(Cl)Cl
Show InChI InChI=1S/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H
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n/an/a 43n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]17-beta estradiol from GST-fused human recombinant ERalpha ligand binding domain expressed in Escherichia coli BL21alpha cells in...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115274
BindingDB Entry DOI: 10.7270/Q2XD157Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen-related receptor gamma


(Homo sapiens (Human))		BDBM20607
PNG
((2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethy...)
Show SMILES CC\C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
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n/an/a 62n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Binding affinity to human ERRgamma

Bioorg Med Chem 25: 5216-5237 (2017)


Article DOI: 10.1016/j.bmc.2017.07.067
BindingDB Entry DOI: 10.7270/Q26H4KVD
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50544707
PNG
(CHEBI:72754 | CHEMBL1900054)
Show SMILES Oc1ccc(cc1)C(c1ccc(O)cc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H
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n/an/a 70n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Antagonist activity at ERbeta (unknown origin) expressed in human HeLa cells assessed as inhibition of E2-induced transcriptional activity measured a...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115274
BindingDB Entry DOI: 10.7270/Q2XD157Q
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM20607
PNG
((2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethy...)
Show SMILES CC\C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
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n/an/a 80n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]E2 from GST-fused ERbeta-LBD (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by liquid scintillation count...

Bioorg Med Chem 25: 5216-5237 (2017)


Article DOI: 10.1016/j.bmc.2017.07.067
BindingDB Entry DOI: 10.7270/Q26H4KVD
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50410509
PNG
(CHEMBL196585 | SJ000143975)
Show SMILES Oc1ccc(cc1)C(c1ccc(O)cc1)C(Cl)(Cl)Cl
Show InChI InChI=1S/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H
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n/an/a 85n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Antagonist activity at ERbeta (unknown origin) expressed in human HeLa cells assessed as inhibition of E2-induced transcriptional activity measured a...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115274
BindingDB Entry DOI: 10.7270/Q2XD157Q
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50544709
PNG
(CHEMBL4646249)
Show SMILES Oc1ccc(cc1)C(c1ccc(O)cc1)C(F)(F)F
Show InChI InChI=1S/C14H11F3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H
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n/an/a 97n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]17-beta estradiol from GST-fused human recombinant ERbeta ligand binding domain expressed in Escherichia coli BL21alpha cells inc...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115274
BindingDB Entry DOI: 10.7270/Q2XD157Q
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50261553
PNG
(CHEMBL4087989)
Show SMILES Cl.Oc1ccc2cc3nc4ccccc4c(-c4ccccc4)c3cc2c1
Show InChI InChI=1S/C23H15NO/c25-18-11-10-16-14-22-20(13-17(16)12-18)23(15-6-2-1-3-7-15)19-8-4-5-9-21(19)24-22/h1-14,25H
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n/an/a 154n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]E2 from GST-fused ERbeta-LBD (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by liquid scintillation count...

Bioorg Med Chem 25: 5216-5237 (2017)


Article DOI: 10.1016/j.bmc.2017.07.067
BindingDB Entry DOI: 10.7270/Q26H4KVD
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50261553
PNG
(CHEMBL4087989)
Show SMILES Cl.Oc1ccc2cc3nc4ccccc4c(-c4ccccc4)c3cc2c1
Show InChI InChI=1S/C23H15NO/c25-18-11-10-16-14-22-20(13-17(16)12-18)23(15-6-2-1-3-7-15)19-8-4-5-9-21(19)24-22/h1-14,25H
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n/an/a 169n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]E2 from GST-fused ERalpha-LBD (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by liquid scintillation coun...

Bioorg Med Chem 25: 5216-5237 (2017)


Article DOI: 10.1016/j.bmc.2017.07.067
BindingDB Entry DOI: 10.7270/Q26H4KVD
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50544709
PNG
(CHEMBL4646249)
Show SMILES Oc1ccc(cc1)C(c1ccc(O)cc1)C(F)(F)F
Show InChI InChI=1S/C14H11F3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H
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n/an/a 181n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]17-beta estradiol from GST-fused human recombinant ERalpha ligand binding domain expressed in Escherichia coli BL21alpha cells in...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115274
BindingDB Entry DOI: 10.7270/Q2XD157Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM20607
PNG
((2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethy...)
Show SMILES CC\C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
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n/an/a 226n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]E2 from GST-fused ERalpha-LBD (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by liquid scintillation coun...

Bioorg Med Chem 25: 5216-5237 (2017)


Article DOI: 10.1016/j.bmc.2017.07.067
BindingDB Entry DOI: 10.7270/Q26H4KVD
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50261555
PNG
(CHEMBL4088694)
Show SMILES Cl.Oc1ccc2c(-c3ccccc3)c3cc4ccccc4cc3nc2c1
Show InChI InChI=1S/C23H15NO/c25-18-10-11-19-22(14-18)24-21-13-17-9-5-4-8-16(17)12-20(21)23(19)15-6-2-1-3-7-15/h1-14,25H
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n/an/a 294n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Antagonist activity at full length ERalpha (unknown origin) expressed in human HeLa cells incubated for 24 hrs by ERE-driven luciferase reporter gene...

Bioorg Med Chem 25: 5216-5237 (2017)


Article DOI: 10.1016/j.bmc.2017.07.067
BindingDB Entry DOI: 10.7270/Q26H4KVD
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50261555
PNG
(CHEMBL4088694)
Show SMILES Cl.Oc1ccc2c(-c3ccccc3)c3cc4ccccc4cc3nc2c1
Show InChI InChI=1S/C23H15NO/c25-18-10-11-19-22(14-18)24-21-13-17-9-5-4-8-16(17)12-20(21)23(19)15-6-2-1-3-7-15/h1-14,25H
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n/an/a 306n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]E2 from GST-fused ERbeta-LBD (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by liquid scintillation count...

Bioorg Med Chem 25: 5216-5237 (2017)


Article DOI: 10.1016/j.bmc.2017.07.067
BindingDB Entry DOI: 10.7270/Q26H4KVD
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50544709
PNG
(CHEMBL4646249)
Show SMILES Oc1ccc(cc1)C(c1ccc(O)cc1)C(F)(F)F
Show InChI InChI=1S/C14H11F3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H
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n/an/a 331n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Antagonist activity at ERbeta (unknown origin) expressed in human HeLa cells assessed as inhibition of E2-induced transcriptional activity measured a...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115274
BindingDB Entry DOI: 10.7270/Q2XD157Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM20607
PNG
((2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethy...)
Show SMILES CC\C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
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n/an/a 341n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Antagonist activity at full length ERalpha (unknown origin) expressed in human HeLa cells incubated for 24 hrs by ERE-driven luciferase reporter gene...

Bioorg Med Chem 25: 5216-5237 (2017)


Article DOI: 10.1016/j.bmc.2017.07.067
BindingDB Entry DOI: 10.7270/Q26H4KVD
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM29608
PNG
(Bisphenol A (BPA) | Diphenylolpropane | US9688816,...)
Show SMILES CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
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n/an/a 870n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]17-beta estradiol from GST-fused human recombinant ERbeta ligand binding domain expressed in Escherichia coli BL21alpha cells inc...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115274
BindingDB Entry DOI: 10.7270/Q2XD157Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM29608
PNG
(Bisphenol A (BPA) | Diphenylolpropane | US9688816,...)
Show SMILES CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
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n/an/a 904n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]17-beta estradiol from GST-fused human recombinant ERalpha ligand binding domain expressed in Escherichia coli BL21alpha cells in...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115274
BindingDB Entry DOI: 10.7270/Q2XD157Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM50261551
PNG
(CHEMBL4094003)
Show SMILES Cl.c1ccc(cc1)-c1c2ccccc2nc2cc3ccccc3cc12
Show InChI InChI=1S/C23H15N/c1-2-8-16(9-3-1)23-19-12-6-7-13-21(19)24-22-15-18-11-5-4-10-17(18)14-20(22)23/h1-15H
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n/an/a 915n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]E2 from GST-fused ERalpha-LBD (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by liquid scintillation coun...

Bioorg Med Chem 25: 5216-5237 (2017)


Article DOI: 10.1016/j.bmc.2017.07.067
BindingDB Entry DOI: 10.7270/Q26H4KVD
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50261554
PNG
(CHEMBL4092300)
Show SMILES Cl.Oc1cccc2c(-c3ccccc3)c3cc4ccccc4cc3nc12
Show InChI InChI=1S/C23H15NO/c25-21-12-6-11-18-22(15-7-2-1-3-8-15)19-13-16-9-4-5-10-17(16)14-20(19)24-23(18)21/h1-14,25H
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n/an/a 939n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]E2 from GST-fused ERbeta-LBD (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by liquid scintillation count...

Bioorg Med Chem 25: 5216-5237 (2017)


Article DOI: 10.1016/j.bmc.2017.07.067
BindingDB Entry DOI: 10.7270/Q26H4KVD
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50261554
PNG
(CHEMBL4092300)
Show SMILES Cl.Oc1cccc2c(-c3ccccc3)c3cc4ccccc4cc3nc12
Show InChI InChI=1S/C23H15NO/c25-21-12-6-11-18-22(15-7-2-1-3-8-15)19-13-16-9-4-5-10-17(16)14-20(19)24-23(18)21/h1-14,25H
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n/an/a 1.08E+3n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Antagonist activity at full length ERalpha (unknown origin) expressed in human HeLa cells incubated for 24 hrs by ERE-driven luciferase reporter gene...

Bioorg Med Chem 25: 5216-5237 (2017)


Article DOI: 10.1016/j.bmc.2017.07.067
BindingDB Entry DOI: 10.7270/Q26H4KVD
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM20607
PNG
((2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethy...)
Show SMILES CC\C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
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n/an/a 1.53E+3n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Antagonist activity at full length ERbeta (unknown origin) expressed in human HeLa cells incubated for 24 hrs by ERE-driven luciferase reporter gene ...

Bioorg Med Chem 25: 5216-5237 (2017)


Article DOI: 10.1016/j.bmc.2017.07.067
BindingDB Entry DOI: 10.7270/Q26H4KVD
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50261556
PNG
(CHEMBL4105062)
Show SMILES Cl.Clc1ccc2c(-c3ccccc3)c3cc4ccccc4cc3nc2c1
Show InChI InChI=1S/C23H14ClN/c24-18-10-11-19-22(14-18)25-21-13-17-9-5-4-8-16(17)12-20(21)23(19)15-6-2-1-3-7-15/h1-14H
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n/an/a 1.65E+3n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Antagonist activity at full length ERalpha (unknown origin) expressed in human HeLa cells incubated for 24 hrs by ERE-driven luciferase reporter gene...

Bioorg Med Chem 25: 5216-5237 (2017)


Article DOI: 10.1016/j.bmc.2017.07.067
BindingDB Entry DOI: 10.7270/Q26H4KVD
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50261557
PNG
(CHEMBL4071813)
Show SMILES Cl.Clc1c2ccccc2cc2c(-c3ccccc3)c3ccccc3nc12
Show InChI InChI=1S/C23H14ClN/c24-22-17-11-5-4-10-16(17)14-19-21(15-8-2-1-3-9-15)18-12-6-7-13-20(18)25-23(19)22/h1-14H
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n/an/a 1.68E+3n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Antagonist activity at full length ERalpha (unknown origin) expressed in human HeLa cells incubated for 24 hrs by ERE-driven luciferase reporter gene...

Bioorg Med Chem 25: 5216-5237 (2017)


Article DOI: 10.1016/j.bmc.2017.07.067
BindingDB Entry DOI: 10.7270/Q26H4KVD
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50261551
PNG
(CHEMBL4094003)
Show SMILES Cl.c1ccc(cc1)-c1c2ccccc2nc2cc3ccccc3cc12
Show InChI InChI=1S/C23H15N/c1-2-8-16(9-3-1)23-19-12-6-7-13-21(19)24-22-15-18-11-5-4-10-17(18)14-20(22)23/h1-15H
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n/an/a 1.69E+3n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]E2 from GST-fused ERbeta-LBD (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by liquid scintillation count...

Bioorg Med Chem 25: 5216-5237 (2017)


Article DOI: 10.1016/j.bmc.2017.07.067
BindingDB Entry DOI: 10.7270/Q26H4KVD
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50261556
PNG
(CHEMBL4105062)
Show SMILES Cl.Clc1ccc2c(-c3ccccc3)c3cc4ccccc4cc3nc2c1
Show InChI InChI=1S/C23H14ClN/c24-18-10-11-19-22(14-18)25-21-13-17-9-5-4-8-16(17)12-20(21)23(19)15-6-2-1-3-7-15/h1-14H
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n/an/a 1.98E+3n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]E2 from GST-fused ERbeta-LBD (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by liquid scintillation count...

Bioorg Med Chem 25: 5216-5237 (2017)


Article DOI: 10.1016/j.bmc.2017.07.067
BindingDB Entry DOI: 10.7270/Q26H4KVD
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50544708
PNG
(CHEBI:34029 | CHEMBL2392656)
Show SMILES CC(c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C14H14O2/c1-10(11-2-6-13(15)7-3-11)12-4-8-14(16)9-5-12/h2-10,15-16H,1H3
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n/an/a 2.40E+3n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]17-beta estradiol from GST-fused human recombinant ERbeta ligand binding domain expressed in Escherichia coli BL21alpha cells inc...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115274
BindingDB Entry DOI: 10.7270/Q2XD157Q
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50261557
PNG
(CHEMBL4071813)
Show SMILES Cl.Clc1c2ccccc2cc2c(-c3ccccc3)c3ccccc3nc12
Show InChI InChI=1S/C23H14ClN/c24-22-17-11-5-4-10-16(17)14-19-21(15-8-2-1-3-9-15)18-12-6-7-13-20(18)25-23(19)22/h1-14H
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n/an/a 2.53E+3n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]E2 from GST-fused ERbeta-LBD (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by liquid scintillation count...

Bioorg Med Chem 25: 5216-5237 (2017)


Article DOI: 10.1016/j.bmc.2017.07.067
BindingDB Entry DOI: 10.7270/Q26H4KVD
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50261558
PNG
(CHEMBL4071506)
Show SMILES Cl.FC(F)(F)c1cccc2c(-c3ccccc3)c3cc4ccccc4cc3nc12
Show InChI InChI=1S/C24H14F3N/c25-24(26,27)20-12-6-11-18-22(15-7-2-1-3-8-15)19-13-16-9-4-5-10-17(16)14-21(19)28-23(18)20/h1-14H
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n/an/a 2.65E+3n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Antagonist activity at full length ERalpha (unknown origin) expressed in human HeLa cells incubated for 24 hrs by ERE-driven luciferase reporter gene...

Bioorg Med Chem 25: 5216-5237 (2017)


Article DOI: 10.1016/j.bmc.2017.07.067
BindingDB Entry DOI: 10.7270/Q26H4KVD
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50261552
PNG
(CHEMBL4066690)
Show SMILES Cl.FC(F)(F)c1ccc2cc3nc4ccccc4c(-c4ccccc4)c3cc2c1
Show InChI InChI=1S/C24H14F3N/c25-24(26,27)18-11-10-16-14-22-20(13-17(16)12-18)23(15-6-2-1-3-7-15)19-8-4-5-9-21(19)28-22/h1-14H
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n/an/a 3.51E+3n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]E2 from GST-fused ERalpha-LBD (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by liquid scintillation coun...

Bioorg Med Chem 25: 5216-5237 (2017)


Article DOI: 10.1016/j.bmc.2017.07.067
BindingDB Entry DOI: 10.7270/Q26H4KVD
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50261552
PNG
(CHEMBL4066690)
Show SMILES Cl.FC(F)(F)c1ccc2cc3nc4ccccc4c(-c4ccccc4)c3cc2c1
Show InChI InChI=1S/C24H14F3N/c25-24(26,27)18-11-10-16-14-22-20(13-17(16)12-18)23(15-6-2-1-3-7-15)19-8-4-5-9-21(19)28-22/h1-14H
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n/an/a 5.34E+3n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Antagonist activity at full length ERalpha (unknown origin) expressed in human HeLa cells incubated for 24 hrs by ERE-driven luciferase reporter gene...

Bioorg Med Chem 25: 5216-5237 (2017)


Article DOI: 10.1016/j.bmc.2017.07.067
BindingDB Entry DOI: 10.7270/Q26H4KVD
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50544708
PNG
(CHEBI:34029 | CHEMBL2392656)
Show SMILES CC(c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C14H14O2/c1-10(11-2-6-13(15)7-3-11)12-4-8-14(16)9-5-12/h2-10,15-16H,1H3
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n/an/a 6.16E+3n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Displacement of [3H]17-beta estradiol from GST-fused human recombinant ERalpha ligand binding domain expressed in Escherichia coli BL21alpha cells in...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115274
BindingDB Entry DOI: 10.7270/Q2XD157Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50261551
PNG
(CHEMBL4094003)
Show SMILES Cl.c1ccc(cc1)-c1c2ccccc2nc2cc3ccccc3cc12
Show InChI InChI=1S/C23H15N/c1-2-8-16(9-3-1)23-19-12-6-7-13-21(19)24-22-15-18-11-5-4-10-17(18)14-20(22)23/h1-15H
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n/an/a 9.39E+3n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Antagonist activity at full length ERalpha (unknown origin) expressed in human HeLa cells incubated for 24 hrs by ERE-driven luciferase reporter gene...

Bioorg Med Chem 25: 5216-5237 (2017)


Article DOI: 10.1016/j.bmc.2017.07.067
BindingDB Entry DOI: 10.7270/Q26H4KVD
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50410509
PNG
(CHEMBL196585 | SJ000143975)
Show SMILES Oc1ccc(cc1)C(c1ccc(O)cc1)C(Cl)(Cl)Cl
Show InChI InChI=1S/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H
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n/an/an/an/a 31n/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Agonist activity at ERalpha (unknown origin) expressed in human HeLa cells assessed as transcriptional activation measured after 24 hrs by luciferase...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115274
BindingDB Entry DOI: 10.7270/Q2XD157Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM50544710
PNG
(CHEMBL4642117)
Show SMILES Oc1ccc(cc1)C(c1ccc(O)cc1)C(Br)(Br)Br
Show InChI InChI=1S/C14H11Br3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H
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n/an/an/an/a 15n/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Agonist activity at ERalpha (unknown origin) expressed in human HeLa cells assessed as transcriptional activation measured after 24 hrs by luciferase...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115274
BindingDB Entry DOI: 10.7270/Q2XD157Q
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/an/an/a 0.370n/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Agonist activity at ERbeta (unknown origin) expressed in human HeLa cells assessed as transcriptional activation measured after 24 hrs by luciferase ...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115274
BindingDB Entry DOI: 10.7270/Q2XD157Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor beta


(Homo sapiens (Human))		BDBM29608
PNG
(Bisphenol A (BPA) | Diphenylolpropane | US9688816,...)
Show SMILES CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
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n/an/an/an/a 757n/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Agonist activity at ERbeta (unknown origin) expressed in human HeLa cells assessed as transcriptional activation measured after 24 hrs by luciferase ...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115274
BindingDB Entry DOI: 10.7270/Q2XD157Q
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50544708
PNG
(CHEBI:34029 | CHEMBL2392656)
Show SMILES CC(c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C14H14O2/c1-10(11-2-6-13(15)7-3-11)12-4-8-14(16)9-5-12/h2-10,15-16H,1H3
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n/an/an/an/a 1.40E+3n/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Agonist activity at ERbeta (unknown origin) expressed in human HeLa cells assessed as transcriptional activation measured after 24 hrs by luciferase ...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115274
BindingDB Entry DOI: 10.7270/Q2XD157Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50544709
PNG
(CHEMBL4646249)
Show SMILES Oc1ccc(cc1)C(c1ccc(O)cc1)C(F)(F)F
Show InChI InChI=1S/C14H11F3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H
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n/an/an/an/a 109n/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Agonist activity at ERalpha (unknown origin) expressed in human HeLa cells assessed as transcriptional activation measured after 24 hrs by luciferase...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115274
BindingDB Entry DOI: 10.7270/Q2XD157Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50544708
PNG
(CHEBI:34029 | CHEMBL2392656)
Show SMILES CC(c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C14H14O2/c1-10(11-2-6-13(15)7-3-11)12-4-8-14(16)9-5-12/h2-10,15-16H,1H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Agonist activity at ERalpha (unknown origin) expressed in human HeLa cells assessed as transcriptional activation measured after 24 hrs by luciferase...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115274
BindingDB Entry DOI: 10.7270/Q2XD157Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50544707
PNG
(CHEBI:72754 | CHEMBL1900054)
Show SMILES Oc1ccc(cc1)C(c1ccc(O)cc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H
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n/an/an/an/a 20n/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Agonist activity at ERalpha (unknown origin) expressed in human HeLa cells assessed as transcriptional activation measured after 24 hrs by luciferase...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115274
BindingDB Entry DOI: 10.7270/Q2XD157Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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