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Compile Data Set for Download or QSAR

Found 2899 hits of ic50 for UniProtKB: P03372   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Estrogen receptor


(Homo sapiens (Human))
BDBM263892
PNG
(5-[4-[(3S)- 1-(3- fluoropropyl)- pyrrolidin-3- yl]...)
Show SMILES Oc1ccc2c(CCCC(c3ccc(cc3)N3CCCC3)=C2c2ccc(O[C@H]3CCN(CCCF)C3)cc2)c1
Show InChI InChI=1S/C34H39FN2O2/c35-18-4-19-36-22-17-31(24-36)39-30-14-9-26(10-15-30)34-32(6-3-5-27-23-29(38)13-16-33(27)34)25-7-11-28(12-8-25)37-20-1-2-21-37/h7-16,23,31,38H,1-6,17-22,24H2/t31-/m0/s1
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n/an/a 0n/an/an/an/an/an/a



SANOFI

US Patent


Assay Description
It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-b...


US Patent US9714221 (2017)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/a 0.0100n/an/an/an/an/an/a



Lilly Research Laboratories, A Division of Eli Lilly and Company, Lilly Corporate Center, Indianapolis, IN 46285, USA.

Curated by ChEMBL


Assay Description
In vitro inhibition of estrogen-stimulated MCF-7 cell proliferation


Bioorg Med Chem Lett 9: 523-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00050-5
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM19443
PNG
(2-(4-hydroxyphenyl)-3-{4-[2-(piperidin-1-yl)ethoxy...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H27NO4S/c29-20-6-4-19(5-7-20)27-26(24-13-8-21(30)18-25(24)33-27)32-23-11-9-22(10-12-23)31-17-16-28-14-2-1-3-15-28/h4-13,18,29-30H,1-3,14-17H2
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n/an/a 0.0500n/an/an/an/an/an/a



Lilly Research Laboratories, A Division of Eli Lilly and Company, Lilly Corporate Center, Indianapolis, IN 46285-4813, USA.

Curated by ChEMBL


Assay Description
Inhibition of 17-beta-estradiol (10e-11 M) mediated MCF-7 cell proliferation


Bioorg Med Chem Lett 9: 1137-40 (1999)


Article DOI: 10.1016/s0960-894x(99)00145-6
More data for this
Ligand-Target Pair
Estrogen receptor


(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
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 0.0631n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha receptor in human MCF7 cells


J Med Chem 58: 8128-40 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00984
BindingDB Entry DOI: 10.7270/Q2F76FCN
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50171495
PNG
(CHEMBL3805318)
Show SMILES CCCCCCCCCCCCNCCOc1ccc(cc1)C(=O)c1c(sc2cc(O)ccc12)-c1ccc(O)cc1
Show InChI InChI=1S/C35H43NO4S/c1-2-3-4-5-6-7-8-9-10-11-22-36-23-24-40-30-19-14-26(15-20-30)34(39)33-31-21-18-29(38)25-32(31)41-35(33)27-12-16-28(37)17-13-27/h12-21,25,36-38H,2-11,22-24H2,1H3
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n/an/a 0.0900n/an/an/an/an/an/a



National Institute of Health Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha (unknown origin) transfected in 17beta-estradiol induced-HEK293 cells assessed as inhibition of estradiol-mediated pro...


Bioorg Med Chem 24: 2914-2919 (2016)


Article DOI: 10.1016/j.bmc.2016.04.068
BindingDB Entry DOI: 10.7270/Q21V5GWW
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50125052
PNG
(CHEMBL3623004)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F
Show InChI InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1
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n/an/a 0.138n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha receptor in human MCF7 cells


J Med Chem 58: 8128-40 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00984
BindingDB Entry DOI: 10.7270/Q2F76FCN
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50084948
PNG
(CHEMBL195515 | GW7604)
Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(\C=C\C(O)=O)cc1)c1ccccc1
Show InChI InChI=1S/C25H22O3/c1-2-23(19-6-4-3-5-7-19)25(21-13-15-22(26)16-14-21)20-11-8-18(9-12-20)10-17-24(27)28/h3-17,26H,2H2,1H3,(H,27,28)/b17-10+,25-23+
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n/an/a 0.145n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha receptor (unknown origin)


J Med Chem 58: 8128-40 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00984
BindingDB Entry DOI: 10.7270/Q2F76FCN
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50084948
PNG
(CHEMBL195515 | GW7604)
Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(\C=C\C(O)=O)cc1)c1ccccc1
Show InChI InChI=1S/C25H22O3/c1-2-23(19-6-4-3-5-7-19)25(21-13-15-22(26)16-14-21)20-11-8-18(9-12-20)10-17-24(27)28/h3-17,26H,2H2,1H3,(H,27,28)/b17-10+,25-23+
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n/an/a 0.150n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay


J Med Chem 58: 3522-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM19441
PNG
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
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n/an/a 0.200n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of estradiol-stimulated MCF-7 breast adenocarcinoma cell proliferation


Bioorg Med Chem Lett 13: 1907-10 (2003)


Article DOI: 10.1016/s0960-894x(03)00306-8
BindingDB Entry DOI: 10.7270/Q2K35T16
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50382735
PNG
(CHEMBL2024377)
Show SMILES C[C@H](COc1ccc(cc1)C(=O)c1c(sc2cc(O)ccc12)-c1ccc(O)cc1)N1CCCC1
Show InChI InChI=1S/C28H27NO4S/c1-18(29-14-2-3-15-29)17-33-23-11-6-19(7-12-23)27(32)26-24-13-10-22(31)16-25(24)34-28(26)20-4-8-21(30)9-5-20/h4-13,16,18,30-31H,2-3,14-15,17H2,1H3/t18-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Displacement of [3H]-estradiol from human full length recombinant ERalpha by scintillation proximity assay


Eur J Med Chem 51: 17-34 (2012)


Article DOI: 10.1016/j.ejmech.2012.02.021
BindingDB Entry DOI: 10.7270/Q2ZP474D
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50174926
PNG
((S)-(6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen...)
Show SMILES C[C@@H](COc1ccc(cc1)C(=O)c1c(sc2cc(O)ccc12)-c1ccc(O)cc1)N1CCCC1
Show InChI InChI=1S/C28H27NO4S/c1-18(29-14-2-3-15-29)17-33-23-11-6-19(7-12-23)27(32)26-24-13-10-22(31)16-25(24)34-28(26)20-4-8-21(30)9-5-20/h4-13,16,18,30-31H,2-3,14-15,17H2,1H3/t18-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of binding to recombinant human ERalpha by scintillation proximity assay


Bioorg Med Chem Lett 15: 5124-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.084
BindingDB Entry DOI: 10.7270/Q2BZ65MS
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM19441
PNG
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
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n/an/a 0.200n/an/an/an/an/an/a


TBA

Assay Description
Antagonist effect in breast tissue was assayed by inhibition of estrogen stimulated MCF-7 cell proliferation


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM19441
PNG
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
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n/an/a 0.200n/an/an/an/an/an/a



Lilly Research Laboratories, A Division of Eli Lilly and Company, Lilly Corporate Center, Indianapolis, IN 46285, USA.

Curated by ChEMBL


Assay Description
In vitro inhibition of estrogen-stimulated MCF-7 cell proliferation


Bioorg Med Chem Lett 9: 523-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00050-5
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50310388
PNG
((R)-5-[4-(2-Piperidin-1-yl-ethoxy)-phenyl]-11,12-d...)
Show SMILES Oc1ccc2C3=C([C@H](Oc2c1)c1ccc(OCCN2CCCCC2)cc1)c1ccc(O)cc1OCC3
Show InChI InChI=1S/C30H31NO5/c32-21-7-11-26-27(18-21)35-16-12-25-24-10-6-22(33)19-28(24)36-30(29(25)26)20-4-8-23(9-5-20)34-17-15-31-13-2-1-3-14-31/h4-11,18-19,30,32-33H,1-3,12-17H2/t30-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development LLC

Curated by ChEMBL


Assay Description
Antagonist activity at estrogen receptor in human Ishikawa cells assessed as 17beta-estradiol-induced alkaline phosphatase activity after 3 days by c...


J Med Chem 52: 7544-69 (2009)


Article DOI: 10.1021/jm900146e
BindingDB Entry DOI: 10.7270/Q27D2V8M
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50125052
PNG
(CHEMBL3623004)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F
Show InChI InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1
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n/an/a 0.209n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha receptor in human MCF7 cells in presence of 0.25 uM tamoxifen


J Med Chem 58: 8128-40 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00984
BindingDB Entry DOI: 10.7270/Q2F76FCN
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50161705
PNG
(CHEMBL178679 | {4-[4-(4-Chloro-phenyl)-piperazin-1...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(cc1)N1CCN(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C31H25ClN2O3S/c32-22-5-9-24(10-6-22)34-17-15-33(16-18-34)23-7-1-20(2-8-23)30(37)29-27-14-13-26(36)19-28(27)38-31(29)21-3-11-25(35)12-4-21/h1-14,19,35-36H,15-18H2
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n/an/a 0.220n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor alpha


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50161712
PNG
((4-Chloro-phenyl)-(4-{4-[6-hydroxy-2-(4-hydroxy-ph...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C32H25ClN2O4S/c33-23-7-1-22(2-8-23)32(39)35-17-15-34(16-18-35)24-9-3-20(4-10-24)30(38)29-27-14-13-26(37)19-28(27)40-31(29)21-5-11-25(36)12-6-21/h1-14,19,36-37H,15-18H2
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n/an/a 0.220n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Displacement of [3H]-17beta-estradiol from ERalpha


Eur J Med Chem 51: 17-34 (2012)


Article DOI: 10.1016/j.ejmech.2012.02.021
BindingDB Entry DOI: 10.7270/Q2ZP474D
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50153694
PNG
(CHEMBL3774584)
Show SMILES C[C@@H]1Cc2cc(O)ccc2[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F
Show InChI InChI=1S/C23H24F3NO3/c1-13-8-15-11-16(28)5-6-17(15)22(27(13)12-23(2,3)26)21-18(24)9-14(10-19(21)25)4-7-20(29)30/h4-7,9-11,13,22,28H,8,12H2,1-3H3,(H,29,30)/b7-4+/t13-,22+/m1/s1
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n/an/a 0.25n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay


ACS Med Chem Lett 7: 94-9 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00413
BindingDB Entry DOI: 10.7270/Q2HD7XHZ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50161706
PNG
((4-{4-[6-Hydroxy-2-(4-hydroxy-phenyl)-benzo[b]thio...)
Show SMILES Cc1cccc(c1)C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)c1c(sc2cc(O)ccc12)-c1ccc(O)cc1
Show InChI InChI=1S/C33H28N2O4S/c1-21-3-2-4-24(19-21)33(39)35-17-15-34(16-18-35)25-9-5-22(6-10-25)31(38)30-28-14-13-27(37)20-29(28)40-32(30)23-7-11-26(36)12-8-23/h2-14,19-20,36-37H,15-18H2,1H3
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n/an/a 0.270n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor alpha


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50161706
PNG
((4-{4-[6-Hydroxy-2-(4-hydroxy-phenyl)-benzo[b]thio...)
Show SMILES Cc1cccc(c1)C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)c1c(sc2cc(O)ccc12)-c1ccc(O)cc1
Show InChI InChI=1S/C33H28N2O4S/c1-21-3-2-4-24(19-21)33(39)35-17-15-34(16-18-35)25-9-5-22(6-10-25)31(38)30-28-14-13-27(37)20-29(28)40-32(30)23-7-11-26(36)12-8-23/h2-14,19-20,36-37H,15-18H2,1H3
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n/an/a 0.270n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Displacement of [3H]-17beta-estradiol from ERalpha


Eur J Med Chem 51: 17-34 (2012)


Article DOI: 10.1016/j.ejmech.2012.02.021
BindingDB Entry DOI: 10.7270/Q2ZP474D
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50161698
PNG
(CHEMBL178334 | [6-Hydroxy-2-(4-hydroxy-phenyl)-ben...)
Show SMILES CC(C)N1CCN(CC1)c1ccc(cc1)C(=O)c1c(sc2cc(O)ccc12)-c1ccc(O)cc1
Show InChI InChI=1S/C28H28N2O3S/c1-18(2)29-13-15-30(16-14-29)21-7-3-19(4-8-21)27(33)26-24-12-11-23(32)17-25(24)34-28(26)20-5-9-22(31)10-6-20/h3-12,17-18,31-32H,13-16H2,1-2H3
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n/an/a 0.280n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Displacement of [3H]-17beta-estradiol from ERalpha


Eur J Med Chem 51: 17-34 (2012)


Article DOI: 10.1016/j.ejmech.2012.02.021
BindingDB Entry DOI: 10.7270/Q2ZP474D
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50161698
PNG
(CHEMBL178334 | [6-Hydroxy-2-(4-hydroxy-phenyl)-ben...)
Show SMILES CC(C)N1CCN(CC1)c1ccc(cc1)C(=O)c1c(sc2cc(O)ccc12)-c1ccc(O)cc1
Show InChI InChI=1S/C28H28N2O3S/c1-18(2)29-13-15-30(16-14-29)21-7-3-19(4-8-21)27(33)26-24-12-11-23(32)17-25(24)34-28(26)20-5-9-22(31)10-6-20/h3-12,17-18,31-32H,13-16H2,1-2H3
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n/an/a 0.280n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor alpha


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50162799
PNG
((2R,3R,4S)-2-[4-(2-Azepan-1-yl-ethoxy)-phenyl]-5-f...)
Show SMILES C[C@H]1[C@@H]([C@@H](Oc2ccc(O)c(F)c12)c1ccc(OCCN2CCCCCC2)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C30H34FNO4/c1-20-27(21-6-10-23(33)11-7-21)30(36-26-15-14-25(34)29(31)28(20)26)22-8-12-24(13-9-22)35-19-18-32-16-4-2-3-5-17-32/h6-15,20,27,30,33-34H,2-5,16-19H2,1H3/t20-,27+,30-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor alpha


Bioorg Med Chem Lett 15: 1675-81 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.046
BindingDB Entry DOI: 10.7270/Q2S46RFB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50149491
PNG
((2S,3R)-2-{4-[(3aS,6aR)-2-(Hexahydro-cyclopenta[c]...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2C[C@@H]3CCC[C@@H]3C2)cc1
Show InChI InChI=1S/C29H31NO4S/c31-23-8-4-20(5-9-23)29-28(34-26-13-10-24(32)16-27(26)35-29)19-6-11-25(12-7-19)33-15-14-30-17-21-2-1-3-22(21)18-30/h4-13,16,21-22,28-29,31-32H,1-3,14-15,17-18H2/t21-,22+,28-,29+/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding potency for human ER alpha


Bioorg Med Chem Lett 14: 3861-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.074
BindingDB Entry DOI: 10.7270/Q2C24VW7
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50157151
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-(4-{2-[3-((R)-isopr...)
Show SMILES CC(C)[C@H]1CCN(CCOc2ccc(cc2)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)C1
Show InChI InChI=1S/C29H33NO4S/c1-19(2)22-13-14-30(18-22)15-16-33-25-10-5-20(6-11-25)28-29(21-3-7-23(31)8-4-21)35-27-17-24(32)9-12-26(27)34-28/h3-12,17,19,22,28-29,31-32H,13-16,18H2,1-2H3/t22-,28-,29+/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM19441
PNG
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
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n/an/a 0.300n/an/an/an/an/an/a



University of Delaware

Curated by ChEMBL


Assay Description
Antagonist activity at human wild type ERalpha expressed in HEK293T cells co-expressing ERE assessed as inhibition of estradiol-induced transactivati...


Bioorg Med Chem Lett 20: 5258-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.151
BindingDB Entry DOI: 10.7270/Q2GF0TPB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM20608
PNG
(4-Hydroxytamoxifen | 4-Hydroxytamoxifen (9) | 4-[(...)
Show SMILES CC\C(=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 0.309n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha receptor (unknown origin)


J Med Chem 58: 8128-40 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00984
BindingDB Entry DOI: 10.7270/Q2F76FCN
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM20625
PNG
(4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol | ...)
Show SMILES CC\C(=C(\CC)c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+
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n/an/a 0.330n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of radioligand from Estrogen receptor alpha


Bioorg Med Chem Lett 12: 1283-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00144-0
BindingDB Entry DOI: 10.7270/Q2PG1R21
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM19441
PNG
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
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n/an/a 0.340n/an/an/an/an/an/a



Lilly Research Laboratories, A Division of Eli Lilly and Company, Lilly Corporate Center, Indianapolis, IN 46285-4813, USA.

Curated by ChEMBL


Assay Description
Inhibition of 17-beta-estradiol (10e-11 M) mediated MCF-7 cell proliferation


Bioorg Med Chem Lett 9: 1137-40 (1999)


Article DOI: 10.1016/s0960-894x(99)00145-6
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50153695
PNG
(CHEMBL3775908)
Show SMILES C[C@H](CF)CN1[C@H](C)Cc2cc(O)ccc2[C@H]1c1c(F)cc(\C=C\C(O)=O)cc1F
Show InChI InChI=1S/C23H24F3NO3/c1-13(11-24)12-27-14(2)7-16-10-17(28)4-5-18(16)23(27)22-19(25)8-15(9-20(22)26)3-6-21(29)30/h3-6,8-10,13-14,23,28H,7,11-12H2,1-2H3,(H,29,30)/b6-3+/t13-,14-,23+/m1/s1
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n/an/a 0.370n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay


ACS Med Chem Lett 7: 94-9 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00413
BindingDB Entry DOI: 10.7270/Q2HD7XHZ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50174924
PNG
((S)-1-(4-(2-(pyrrolidin-1-yl)propoxy)benzyl)-2-(4-...)
Show SMILES C[C@@H](COc1ccc(Cn2c(c(C)c3cc(O)ccc23)-c2ccc(O)cc2)cc1)N1CCCC1
Show InChI InChI=1S/C29H32N2O3/c1-20(30-15-3-4-16-30)19-34-26-12-5-22(6-13-26)18-31-28-14-11-25(33)17-27(28)21(2)29(31)23-7-9-24(32)10-8-23/h5-14,17,20,32-33H,3-4,15-16,18-19H2,1-2H3/t20-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of binding to recombinant human ERalpha by scintillation proximity assay


Bioorg Med Chem Lett 15: 5124-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.084
BindingDB Entry DOI: 10.7270/Q2BZ65MS
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50084973
PNG
(CHEMBL3427401)
Show SMILES Cc1cc(F)ccc1-c1c(Oc2ccc(\C=C\C(O)=O)cc2)c2ccc(O)cc2oc1=O
Show InChI InChI=1S/C25H17FO6/c1-14-12-16(26)5-9-19(14)23-24(20-10-6-17(27)13-21(20)32-25(23)30)31-18-7-2-15(3-8-18)4-11-22(28)29/h2-13,27H,1H3,(H,28,29)/b11-4+
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n/an/a 0.400n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay


J Med Chem 58: 3522-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50157160
PNG
((2S,3R)-2-(4-{2-[(3S,4S)-3,4-DIMETHYLPYRROLIDIN-1-...)
Show SMILES C[C@@H]1CN(CCOc2ccc(cc2)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)C[C@H]1C
Show InChI InChI=1S/C28H31NO4S/c1-18-16-29(17-19(18)2)13-14-32-24-10-5-20(6-11-24)27-28(21-3-7-22(30)8-4-21)34-26-15-23(31)9-12-25(26)33-27/h3-12,15,18-19,27-28,30-31H,13-14,16-17H2,1-2H3/t18-,19-,27+,28-/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of ERalpha


Bioorg Med Chem Lett 21: 7298-305 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.036
BindingDB Entry DOI: 10.7270/Q2XW4K66
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50154294
PNG
(CHEMBL3774647)
Show SMILES C\C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCCCC2)cc1)c1ccccc1
Show InChI InChI=1S/C28H31NO2/c1-22(23-8-4-2-5-9-23)28(24-10-14-26(30)15-11-24)25-12-16-27(17-13-25)31-21-20-29-18-6-3-7-19-29/h2,4-5,8-17,30H,3,6-7,18-21H2,1H3/b28-22+
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n/an/a 0.400n/an/an/an/an/an/a



German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from human ER-alpha incubated for 16 to 20 hrs by liquid scintillation counting analysis


Eur J Med Chem 112: 171-9 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.026
BindingDB Entry DOI: 10.7270/Q2M61N49
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50153696
PNG
(CHEMBL3774690)
Show SMILES C[C@H](CF)CN1[C@H](C)Cc2cc(O)ccc2[C@H]1c1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C23H26FNO3/c1-15(13-24)14-25-16(2)11-19-12-20(26)8-9-21(19)23(25)18-6-3-17(4-7-18)5-10-22(27)28/h3-10,12,15-16,23,26H,11,13-14H2,1-2H3,(H,27,28)/b10-5+/t15-,16-,23-/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay


ACS Med Chem Lett 7: 94-9 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00413
BindingDB Entry DOI: 10.7270/Q2HD7XHZ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50157160
PNG
((2S,3R)-2-(4-{2-[(3S,4S)-3,4-DIMETHYLPYRROLIDIN-1-...)
Show SMILES C[C@@H]1CN(CCOc2ccc(cc2)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)C[C@H]1C
Show InChI InChI=1S/C28H31NO4S/c1-18-16-29(17-19(18)2)13-14-32-24-10-5-20(6-11-24)27-28(21-3-7-22(30)8-4-21)34-26-15-23(31)9-12-25(26)33-27/h3-12,15,18-19,27-28,30-31H,13-14,16-17H2,1-2H3/t18-,19-,27+,28-/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50157161
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-(4-{2-[3-((S)-isopr...)
Show SMILES CC(C)[C@@H]1CCN(CCOc2ccc(cc2)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)C1
Show InChI InChI=1S/C29H33NO4S/c1-19(2)22-13-14-30(18-22)15-16-33-25-10-5-20(6-11-25)28-29(21-3-7-23(31)8-4-21)35-27-17-24(32)9-12-26(27)34-28/h3-12,17,19,22,28-29,31-32H,13-16,18H2,1-2H3/t22-,28+,29-/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50149496
PNG
((2S,3R)-2-{4-[2-(2-Aza-spiro[3.3]hept-2-yl)-ethoxy...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CC3(CCC3)C2)cc1
Show InChI InChI=1S/C28H29NO4S/c30-21-6-2-20(3-7-21)27-26(33-24-11-8-22(31)16-25(24)34-27)19-4-9-23(10-5-19)32-15-14-29-17-28(18-29)12-1-13-28/h2-11,16,26-27,30-31H,1,12-15,17-18H2/t26-,27+/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding potency for human ER alpha


Bioorg Med Chem Lett 14: 3861-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.074
BindingDB Entry DOI: 10.7270/Q2C24VW7
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/a 0.410n/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Displacement of fluormone-labeled ES2 from recombinant full length human ERalpha ligand binding domain expressed in insect cells after 2 hrs by TR-FR...


ACS Med Chem Lett 8: 102-106 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00410
BindingDB Entry DOI: 10.7270/Q2J10557
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50125055
PNG
(CHEMBL3623002)
Show SMILES CC(C)CN1[C@H](C)Cc2c([nH]c3ccccc23)[C@H]1c1c(F)cc(\C=C\C(O)=O)cc1F
Show InChI InChI=1S/C25H26F2N2O2/c1-14(2)13-29-15(3)10-18-17-6-4-5-7-21(17)28-24(18)25(29)23-19(26)11-16(12-20(23)27)8-9-22(30)31/h4-9,11-12,14-15,25,28H,10,13H2,1-3H3,(H,30,31)/b9-8+/t15-,25-/m1/s1
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n/an/a 0.417n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha receptor in human MCF7 cells


J Med Chem 58: 8128-40 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00984
BindingDB Entry DOI: 10.7270/Q2F76FCN
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50161700
PNG
(CHEMBL180176 | [6-Hydroxy-2-(4-hydroxy-phenyl)-ben...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C31H25N3O5S/c35-25-11-3-21(4-12-25)31-29(27-14-13-26(36)19-28(27)40-31)30(37)20-1-5-22(6-2-20)32-15-17-33(18-16-32)23-7-9-24(10-8-23)34(38)39/h1-14,19,35-36H,15-18H2
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n/an/a 0.430n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor alpha


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50161701
PNG
((3-Chloro-phenyl)-(4-{4-[6-hydroxy-2-(4-hydroxy-ph...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C32H25ClN2O4S/c33-23-3-1-2-22(18-23)32(39)35-16-14-34(15-17-35)24-8-4-20(5-9-24)30(38)29-27-13-12-26(37)19-28(27)40-31(29)21-6-10-25(36)11-7-21/h1-13,18-19,36-37H,14-17H2
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n/an/a 0.460n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor alpha


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM19441
PNG
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
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n/an/a 0.460n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at human ERalpha expressed in african green monkey CV1 cells assessed as inhibition of estrogen like activity after 24 hrs by luc...


J Nat Prod 69: 247-50 (2006)


Article DOI: 10.1021/np050457s
BindingDB Entry DOI: 10.7270/Q22B8XS6
More data for this
Ligand-Target Pair
Estrogen receptor


(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
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 0.470n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Antagonist effect on transcriptional activation in MCF-7 cells expressing estrogen receptor alpha


Bioorg Med Chem Lett 10: 147-51 (2000)


Article DOI: 10.1016/s0960-894x(99)00648-4
BindingDB Entry DOI: 10.7270/Q2JH3MQR
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM19441
PNG
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
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n/an/a 0.470n/an/an/an/an/an/a



National Institute of Health Sciences

Curated by ChEMBL


Assay Description
Displacement of Fluormone ES2 from human recombinant full length untagged-ERalpha by fluorescence polarization competition binding assay


Bioorg Med Chem 24: 2914-2919 (2016)


Article DOI: 10.1016/j.bmc.2016.04.068
BindingDB Entry DOI: 10.7270/Q21V5GWW
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50146277
PNG
((2R,3S)-5-Fluoro-3-(4-hydroxy-phenyl)-2-[4-(2-pipe...)
Show SMILES Oc1ccc(cc1)[C@@H]1Sc2c(F)cc(O)cc2O[C@@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H28FNO4S/c28-23-16-21(31)17-24-27(23)34-26(19-4-8-20(30)9-5-19)25(33-24)18-6-10-22(11-7-18)32-15-14-29-12-2-1-3-13-29/h4-11,16-17,25-26,30-31H,1-3,12-15H2/t25-,26+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-17-beta-estradiol from full length human estrogen receptor beta


Bioorg Med Chem Lett 14: 2741-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.074
BindingDB Entry DOI: 10.7270/Q28P5ZZ1
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Health Care Discovery& Preclinical Development, Novo Nordisk A/S, Novo Nordisk Park, DK-2760, Måløv, Denmark. libc@novonordisk.com

Curated by ChEMBL


Assay Description
Displacement of [3H]17-beta-estradiol from Estrogen receptor of rabbit uterine tissue


Bioorg Med Chem Lett 12: 17-9 (2002)


Article DOI: 10.1016/s0960-894x(01)00679-5
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50174922
PNG
((5R,6S)-5-(4-(2-((R)-3-methylpyrrolidin-1-yl)ethox...)
Show SMILES C[C@@H]1CCN(CCOc2ccc(cc2)[C@H]2[C@H](CCc3cc(O)ccc23)c2ccccc2)C1
Show InChI InChI=1S/C29H33NO2/c1-21-15-16-30(20-21)17-18-32-26-11-7-23(8-12-26)29-27(22-5-3-2-4-6-22)13-9-24-19-25(31)10-14-28(24)29/h2-8,10-12,14,19,21,27,29,31H,9,13,15-18,20H2,1H3/t21-,27-,29+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of binding to recombinant human ERalpha by scintillation proximity assay


Bioorg Med Chem Lett 15: 5124-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.084
BindingDB Entry DOI: 10.7270/Q2BZ65MS
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50174927
PNG
((R)-1-(4-(2-(3-methylpyrrolidin-1-yl)ethoxy)benzyl...)
Show SMILES C[C@@H]1CCN(CCOc2ccc(Cn3c(c(C)c4cc(O)ccc34)-c3ccc(O)cc3)cc2)C1
Show InChI InChI=1S/C29H32N2O3/c1-20-13-14-30(18-20)15-16-34-26-10-3-22(4-11-26)19-31-28-12-9-25(33)17-27(28)21(2)29(31)23-5-7-24(32)8-6-23/h3-12,17,20,32-33H,13-16,18-19H2,1-2H3/t20-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of binding to recombinant human ERalpha by scintillation proximity assay


Bioorg Med Chem Lett 15: 5124-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.084
BindingDB Entry DOI: 10.7270/Q2BZ65MS
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50084974
PNG
(CHEMBL3427402)
Show SMILES Cc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(\C=C\C(O)=O)cc2)c2ccc(O)cc2oc1=O
Show InChI InChI=1S/C26H17F3O7/c1-14-12-18(36-26(27,28)29)8-10-19(14)23-24(20-9-5-16(30)13-21(20)35-25(23)33)34-17-6-2-15(3-7-17)4-11-22(31)32/h2-13,30H,1H3,(H,31,32)/b11-4+
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AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay


J Med Chem 58: 3522-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF
More data for this
Ligand-Target Pair
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