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Compile Data Set for Download or QSAR

Found 5918 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))		BDBM50276884
PNG
(CHEMBL42707)
Show SMILES Oc1ccc(cc1)-c1sc2cccc(O)c2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H27NO4S/c30-21-11-7-20(8-12-21)28-26(25-23(31)5-4-6-24(25)34-28)27(32)19-9-13-22(14-10-19)33-18-17-29-15-2-1-3-16-29/h4-14,30-31H,1-3,15-18H2
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n/an/a<0.00200n/an/an/an/an/an/a



Jain University

Curated by ChEMBL


Assay Description
Displacement of [3H]17beta-estradiol from ER in human MCF7 cells after 18 hrs by microbeta scintillation counting method

Eur J Med Chem 138: 1002-1033 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.038
BindingDB Entry DOI: 10.7270/Q2C24ZZC
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 0.0100n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


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

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


BindingDB Entry DOI: 10.7270/Q22Z17R1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM50523039
PNG
(CHEMBL4591338)
Show SMILES Oc1cccc(c1)C1=C(Cl)c2cc(O)ccc2O[C@H]1c1ccc(OCCN2CC(CF)C2)cc1 |r,c:8|
Show InChI InChI=1S/C27H25ClFNO4/c28-26-23-13-21(32)6-9-24(23)34-27(25(26)19-2-1-3-20(31)12-19)18-4-7-22(8-5-18)33-11-10-30-15-17(14-29)16-30/h1-9,12-13,17,27,31-32H,10-11,14-16H2/t27-/m0/s1
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n/an/a 0.0100n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst 33342 staining based immunofluorescence imaging analysis

Bioorg Med Chem Lett 29: 2090-2093 (2019)


Article DOI: 10.1016/j.bmcl.2019.07.013
BindingDB Entry DOI: 10.7270/Q2ZK5M3V
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50532101
PNG
(CHEMBL4439408)
Show SMILES Oc1ccc2C3=C(CCOc2c1)c1cc(O)ccc1OC3c1ccc(OCCN2CC(CF)C2)cc1 |c:5|
Show InChI InChI=1S/C29H28FNO5/c30-15-18-16-31(17-18)10-12-34-22-5-1-19(2-6-22)29-28-23(25-13-20(32)4-8-26(25)36-29)9-11-35-27-14-21(33)3-7-24(27)28/h1-8,13-14,18,29,32-33H,9-12,15-17H2
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Genentech Inc.

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 4 hrs by Alexafluor-488 conjugate anti-mouse IgG antibody/Hoechst 33342 staining based imm...

Bioorg Med Chem Lett 29: 905-911 (2019)


Article DOI: 10.1016/j.bmcl.2019.01.036
BindingDB Entry DOI: 10.7270/Q2Q52T3W
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50532101
PNG
(CHEMBL4439408)
Show SMILES Oc1ccc2C3=C(CCOc2c1)c1cc(O)ccc1OC3c1ccc(OCCN2CC(CF)C2)cc1 |c:5|
Show InChI InChI=1S/C29H28FNO5/c30-15-18-16-31(17-18)10-12-34-22-5-1-19(2-6-22)29-28-23(25-13-20(32)4-8-26(25)36-29)9-11-35-27-14-21(33)3-7-24(27)28/h1-8,13-14,18,29,32-33H,9-12,15-17H2
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Genentech Inc.

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 4 hrs by Alexafluor-488 conjugate anti-mouse IgG antibody/Hoechst 33342 staining based imm...

Bioorg Med Chem Lett 29: 905-911 (2019)


Article DOI: 10.1016/j.bmcl.2019.01.036
BindingDB Entry DOI: 10.7270/Q2Q52T3W
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM368199
PNG
((S)-2-(4-(2-(3-(fluoromethyl)azetidin-1-yl)ethoxy)...)
Show SMILES CC1=C([C@@H](Oc2ccc(O)cc12)c1ccc(OCCN2CC(CF)C2)cc1)c1cccc(O)c1 |r,t:1|
Show InChI InChI=1S/C28H28FNO4/c1-18-25-14-23(32)7-10-26(25)34-28(27(18)21-3-2-4-22(31)13-21)20-5-8-24(9-6-20)33-12-11-30-16-19(15-29)17-30/h2-10,13-14,19,28,31-32H,11-12,15-17H2,1H3/t28-/m0/s1
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Genentech Inc.

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 4 hrs by Alexafluor-488 conjugate anti-mouse IgG antibody/Hoechst 33342 staining based imm...

Bioorg Med Chem Lett 29: 905-911 (2019)


Article DOI: 10.1016/j.bmcl.2019.01.036
BindingDB Entry DOI: 10.7270/Q2Q52T3W
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM368199
PNG
((S)-2-(4-(2-(3-(fluoromethyl)azetidin-1-yl)ethoxy)...)
Show SMILES CC1=C([C@@H](Oc2ccc(O)cc12)c1ccc(OCCN2CC(CF)C2)cc1)c1cccc(O)c1 |r,t:1|
Show InChI InChI=1S/C28H28FNO4/c1-18-25-14-23(32)7-10-26(25)34-28(27(18)21-3-2-4-22(31)13-21)20-5-8-24(9-6-20)33-12-11-30-16-19(15-29)17-30/h2-10,13-14,19,28,31-32H,11-12,15-17H2,1H3/t28-/m0/s1
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Genentech

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst staining based immunofluorescence imaging analysis

ACS Med Chem Lett 11: 1342-1347 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00224
BindingDB Entry DOI: 10.7270/Q28K7DMN
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM50523049
PNG
(CHEMBL4441471)
Show SMILES CC1=C([C@@H](Oc2ccc(O)c(Cl)c12)c1ccc(OCCN2CC(CF)C2)cc1)c1ccc(F)cc1 |r,t:1|
Show InChI InChI=1S/C28H26ClF2NO3/c1-17-25(19-2-6-21(31)7-3-19)28(35-24-11-10-23(33)27(29)26(17)24)20-4-8-22(9-5-20)34-13-12-32-15-18(14-30)16-32/h2-11,18,28,33H,12-16H2,1H3/t28-/m0/s1
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Genentech Inc.

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst 33342 staining based immunofluorescence imaging analysis

Bioorg Med Chem Lett 29: 2090-2093 (2019)


Article DOI: 10.1016/j.bmcl.2019.07.013
BindingDB Entry DOI: 10.7270/Q2ZK5M3V
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM368199
PNG
((S)-2-(4-(2-(3-(fluoromethyl)azetidin-1-yl)ethoxy)...)
Show SMILES CC1=C([C@@H](Oc2ccc(O)cc12)c1ccc(OCCN2CC(CF)C2)cc1)c1cccc(O)c1 |r,t:1|
Show InChI InChI=1S/C28H28FNO4/c1-18-25-14-23(32)7-10-26(25)34-28(27(18)21-3-2-4-22(31)13-21)20-5-8-24(9-6-20)33-12-11-30-16-19(15-29)17-30/h2-10,13-14,19,28,31-32H,11-12,15-17H2,1H3/t28-/m0/s1
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Genentech Inc.

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst 33342 staining based immunofluorescence imaging analysis

Bioorg Med Chem Lett 29: 2090-2093 (2019)


Article DOI: 10.1016/j.bmcl.2019.07.013
BindingDB Entry DOI: 10.7270/Q2ZK5M3V
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM50542086
PNG
(CHEMBL4649161)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(OC2CN(CCCF)C2)cc1F |r|
Show InChI InChI=1S/C28H33F4N3O/c1-17-11-21-20-7-4-5-8-24(20)33-26(21)27(35(17)16-28(2,3)32)25-22(30)12-18(13-23(25)31)36-19-14-34(15-19)10-6-9-29/h4-5,7-8,12-13,17,19,27,33H,6,9-11,14-16H2,1-3H3/t17-,27-/m1/s1
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Genentech

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human T47D cells

ACS Med Chem Lett 11: 1342-1347 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00224
BindingDB Entry DOI: 10.7270/Q28K7DMN
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM361453
PNG
(2,2-difluoro-3- ((1R,3R)-1-(6- fluoro-3-(2- ((3- f...)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c1c(F)ccc(OCCNCCCF)c1C |r|
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n/an/a 0.0340n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...

US Patent US10221173 (2019)


BindingDB Entry DOI: 10.7270/Q2HD7XZS
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM300953
PNG
(N-(4-((6S,8R)-7-(2,2-difluoropropyl)-8-methyl-6,7,...)
Show SMILES COc1cc(NC2CN(CCCF)C2)ccc1[C@H]1N(CC(C)(F)F)[C@H](C)Cc2c1ccc1[nH]ncc21 |r|
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n/an/a 0.0398n/an/an/an/an/an/a


TBA

Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-alpha level incubated for 18 to 24 hrs by Alexa fluor 488/Hoechst sta...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01163
BindingDB Entry DOI: 10.7270/Q2KK9GDB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50525253
PNG
(CHEMBL4518283)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)C[C@H](c1ccc(OCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)cc1)[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] |r|
Show InChI InChI=1S/C34H43F5O5S/c1-32-21-28(31-26-13-9-24(40)20-23(26)8-12-27(31)29(32)14-15-30(32)41)22-6-10-25(11-7-22)44-17-3-2-4-18-45(42,43)19-5-16-33(35,36)34(37,38)39/h6-7,9-11,13,20,27-31,40-41H,2-5,8,12,14-19,21H2,1H3/t27-,28+,29-,30-,31+,32-/m0/s1
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Indian Institute of Technology (BHU)

Curated by ChEMBL


Assay Description
Inhibition of ERalpha in human MCF7 cells after 36 hrs by Western blot analysis

Eur J Med Chem 177: 116-143 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.023
BindingDB Entry DOI: 10.7270/Q2W099B9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM361490
PNG
(N-(2-(3- ((1R,3R)-2- (2,2- difluoroethyl)- 3-methy...)
Show SMILES COc1ccc(OCCNCCCF)c(F)c1[C@H]1N(CC(F)F)[C@H](C)Cc2c1[nH]c1ccccc21 |r|
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n/an/a 0.0420n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...

US Patent US10221173 (2019)


BindingDB Entry DOI: 10.7270/Q2HD7XZS
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50532103
PNG
(CHEMBL4464224)
Show SMILES Oc1ccc2C3=C(C(Oc2c1)c1ccc(OCCN2CC(CF)C2)cc1)c1ccc(O)cc1OCC3 |c:5|
Show InChI InChI=1S/C29H28FNO5/c30-15-18-16-31(17-18)10-12-34-22-5-1-19(2-6-22)29-28-24(23-7-3-21(33)14-27(23)36-29)9-11-35-26-13-20(32)4-8-25(26)28/h1-8,13-14,18,29,32-33H,9-12,15-17H2
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Genentech Inc.

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 4 hrs by Alexafluor-488 conjugate anti-mouse IgG antibody/Hoechst 33342 staining based imm...

Bioorg Med Chem Lett 29: 905-911 (2019)


Article DOI: 10.1016/j.bmcl.2019.01.036
BindingDB Entry DOI: 10.7270/Q2Q52T3W
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM361518
PNG
(2,2-difluoro-3- ((1R,3R)-1-(5- fluoro-2-(2- ((3- f...)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c1c(F)cnc(OCCNCCCF)c1C |r|
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AstraZeneca AB

US Patent


Assay Description
The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...

US Patent US10221173 (2019)


BindingDB Entry DOI: 10.7270/Q2HD7XZS
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50276893
PNG
(CHEMBL1193539)
Show SMILES Oc1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(sc2c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C28H26ClNO3S/c29-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-30-14-2-1-3-15-30/h4-13,18,31H,1-3,14-17H2
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n/an/a 0.0460n/an/an/an/an/an/a



Jain University

Curated by ChEMBL


Assay Description
Displacement of [3H]17beta-estradiol from ER in human MCF7 cells after 18 hrs by microbeta scintillation counting method

Eur J Med Chem 138: 1002-1033 (2017)


Article DOI: 10.1016/j.ejmech.2017.07.038
BindingDB Entry DOI: 10.7270/Q2C24ZZC
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM300973
PNG
(2-fluoro-6- ((6S,8R)-1- fluoro-8- methyl-7- (2,2,2...)
Show SMILES C[C@@H]1Cc2c(ccc3[nH]nc(F)c23)[C@H](N1CC(F)(F)F)c1ccc(NC2CN(CCCF)C2)c(F)n1 |r|
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AstraZeneca AB

US Patent


Assay Description
The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...

US Patent US10131663 (2018)


BindingDB Entry DOI: 10.7270/Q2P55QJ9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50572808
PNG
(Gdc-9545 | Giredestrant | RO-7197597 | RO7197597)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c1c(F)cc(NC2CN(CCCF)C2)cc1F |r|
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TBA

Assay Description
Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00847
BindingDB Entry DOI: 10.7270/Q20R9T67
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM50523050
PNG
(CHEMBL4455953)
Show SMILES CC1=C([C@@H](Oc2c(O)cccc12)c1ccc(OCCN2CC(CF)C2)cc1)c1cccc(O)c1 |r,t:1|
Show InChI InChI=1S/C28H28FNO4/c1-18-24-6-3-7-25(32)28(24)34-27(26(18)21-4-2-5-22(31)14-21)20-8-10-23(11-9-20)33-13-12-30-16-19(15-29)17-30/h2-11,14,19,27,31-32H,12-13,15-17H2,1H3/t27-/m0/s1
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TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114438
BindingDB Entry DOI: 10.7270/Q2TH8RNW
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM50523050
PNG
(CHEMBL4455953)
Show SMILES CC1=C([C@@H](Oc2c(O)cccc12)c1ccc(OCCN2CC(CF)C2)cc1)c1cccc(O)c1 |r,t:1|
Show InChI InChI=1S/C28H28FNO4/c1-18-24-6-3-7-25(32)28(24)34-27(26(18)21-4-2-5-22(31)14-21)20-8-10-23(11-9-20)33-13-12-30-16-19(15-29)17-30/h2-11,14,19,27,31-32H,12-13,15-17H2,1H3/t27-/m0/s1
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Genentech Inc.

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst 33342 staining based immunofluorescence imaging analysis

Bioorg Med Chem Lett 29: 2090-2093 (2019)


Article DOI: 10.1016/j.bmcl.2019.07.013
BindingDB Entry DOI: 10.7270/Q2ZK5M3V
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor beta


(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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Lilly Research Laboratories

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)


BindingDB Entry DOI: 10.7270/Q2F76FQ4
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM300961
PNG
(1-(3-Fluoropropyl)-N-(4-((6R,8R)-8-methyl-7-(2,2,2...)
Show SMILES C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@H](N1CC(F)(F)F)c1ccc(NC2CN(CCCF)C2)cc1 |r,$;;;;;;;;;;;;;;;;;;;;;;;HN;;;;;;;;;;$|
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AstraZeneca AB

US Patent


Assay Description
The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...

US Patent US10131663 (2018)


BindingDB Entry DOI: 10.7270/Q2P55QJ9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM300973
PNG
(2-fluoro-6- ((6S,8R)-1- fluoro-8- methyl-7- (2,2,2...)
Show SMILES C[C@@H]1Cc2c(ccc3[nH]nc(F)c23)[C@H](N1CC(F)(F)F)c1ccc(NC2CN(CCCF)C2)c(F)n1 |r|
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TBA

Assay Description
Induction of ERalpha degradation in human MCF7 cells incubated for 18 to 22 hrs by immuno-fluorescence assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00505
BindingDB Entry DOI: 10.7270/Q2PR80PD
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50532105
PNG
(CHEMBL4449709)
Show SMILES C[C@@H](COc1ccc(cc1)C1Oc2cc(O)ccc2C2=C1c1ccc(O)cc1OCC2)N1CC[C@@H](CF)C1 |r,c:21|
Show InChI InChI=1S/C31H32FNO5/c1-19(33-12-10-20(16-32)17-33)18-37-24-6-2-21(3-7-24)31-30-26(25-8-4-23(35)15-29(25)38-31)11-13-36-28-14-22(34)5-9-27(28)30/h2-9,14-15,19-20,31,34-35H,10-13,16-18H2,1H3/t19-,20-,31?/m0/s1
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Genentech Inc.

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 4 hrs by Alexafluor-488 conjugate anti-mouse IgG antibody/Hoechst 33342 staining based imm...

Bioorg Med Chem Lett 29: 905-911 (2019)


Article DOI: 10.1016/j.bmcl.2019.01.036
BindingDB Entry DOI: 10.7270/Q2Q52T3W
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50542086
PNG
(CHEMBL4649161)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(OC2CN(CCCF)C2)cc1F |r|
Show InChI InChI=1S/C28H33F4N3O/c1-17-11-21-20-7-4-5-8-24(20)33-26(21)27(35(17)16-28(2,3)32)25-22(30)12-18(13-23(25)31)36-19-14-34(15-19)10-6-9-29/h4-5,7-8,12-13,17,19,27,33H,6,9-11,14-16H2,1-3H3/t17-,27-/m1/s1
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Genentech

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst staining based immunofluorescence imaging analysis

ACS Med Chem Lett 11: 1342-1347 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00224
BindingDB Entry DOI: 10.7270/Q28K7DMN
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM300933
PNG
(N-(3,5-difluoro-4-((6S,8R)-8-methyl-7-(2,2,2-trifl...)
Show SMILES C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@H](N1CC(F)(F)F)c1c(F)cc(NC2CN(CCCF)C2)cc1F |r|
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AstraZeneca AB

US Patent


Assay Description
The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...

US Patent US10131663 (2018)


BindingDB Entry DOI: 10.7270/Q2P55QJ9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50532102
PNG
(CHEMBL4437985)
Show SMILES Oc1ccc2C3=C([C@@H](Oc2c1)c1ccc(OCCN2CC(CF)C2)cc1)c1ccc(O)cc1OCC3 |r,c:5|
Show InChI InChI=1S/C29H28FNO5/c30-15-18-16-31(17-18)10-12-34-22-5-1-19(2-6-22)29-28-24(23-7-3-21(33)14-27(23)36-29)9-11-35-26-13-20(32)4-8-25(26)28/h1-8,13-14,18,29,32-33H,9-12,15-17H2/t29-/m0/s1
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Genentech Inc.

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 4 hrs by Alexafluor-488 conjugate anti-mouse IgG antibody/Hoechst 33342 staining based imm...

Bioorg Med Chem Lett 29: 905-911 (2019)


Article DOI: 10.1016/j.bmcl.2019.01.036
BindingDB Entry DOI: 10.7270/Q2Q52T3W
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM361473
PNG
(3-((1R,3R)-1- (3,5-difluoro- 2-(2-((3- fluoropropy...)
Show SMILES C[C@@H]1Cc2c([nH]c3ccc(F)cc23)[C@H](N1CC(F)(F)CO)c1c(F)cnc(OCCNCCCF)c1F |r|
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AstraZeneca AB

US Patent


Assay Description
The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...

US Patent US10221173 (2019)


BindingDB Entry DOI: 10.7270/Q2HD7XZS
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50532098
PNG
(CHEMBL4464058)
Show SMILES Oc1ccc2C3=C([C@H](Oc2c1)c1ccc(OCCN2CC(CF)C2)cc1)c1ccc(O)cc1OCC3 |r,c:5|
Show InChI InChI=1S/C29H28FNO5/c30-15-18-16-31(17-18)10-12-34-22-5-1-19(2-6-22)29-28-24(23-7-3-21(33)14-27(23)36-29)9-11-35-26-13-20(32)4-8-25(26)28/h1-8,13-14,18,29,32-33H,9-12,15-17H2/t29-/m1/s1
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n/an/a 0.0590n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 4 hrs by Alexafluor-488 conjugate anti-mouse IgG antibody/Hoechst 33342 staining based imm...

Bioorg Med Chem Lett 29: 905-911 (2019)


Article DOI: 10.1016/j.bmcl.2019.01.036
BindingDB Entry DOI: 10.7270/Q2Q52T3W
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM361420
PNG
(Preparation of 3-fluoro-N-(2-((5-methoxy-4-((1R,3R...)
Show SMILES COc1cnc(OCCNCCCF)cc1[C@H]1N(CC(F)(F)F)[C@H](C)Cc2c1[nH]c1ccccc21 |r|
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AstraZeneca AB

US Patent


Assay Description
The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...

US Patent US10221173 (2019)


BindingDB Entry DOI: 10.7270/Q2HD7XZS
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50572809
PNG
(CHEMBL4866043)
Show SMILES C[C@@H]1Cc2c([nH]c3ccc(F)cc23)[C@H](N1CC(F)(F)CO)c1c(F)cc(NC2CN(CCCF)C2)cc1F |r|
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TBA

Assay Description
Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00847
BindingDB Entry DOI: 10.7270/Q20R9T67
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50121317
PNG
(1,1-bis(4,4'-hydroxyphenyl)-2-phenylbut-1-ene | 4,...)
Show SMILES [#6]-[#6]\[#6](=[#6](\c1ccc(-[#8])cc1)-c1ccc(-[#8])cc1)-c1ccccc1
Show InChI InChI=1S/C22H20O2/c1-2-21(16-6-4-3-5-7-16)22(17-8-12-19(23)13-9-17)18-10-14-20(24)15-11-18/h3-15,23-24H,2H2,1H3
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the University of Tokyo

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged human ER alpha ligand-binding domain by TR-FRET assay

Bioorg Med Chem 27: 1952-1961 (2019)


Article DOI: 10.1016/j.bmc.2019.03.042
BindingDB Entry DOI: 10.7270/Q24171GJ
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 |r|
Show InChI InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as inhibition of insulin-mediated cell proliferation after 6 days by Hoechst 33258 dye-...

J Med Chem 60: 2790-2818 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01468
BindingDB Entry DOI: 10.7270/Q2DB845Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM300956
PNG
((6S,8R)-7-(2,2-difluoroethyl)-6-(4-((1-(3-fluoropr...)
Show SMILES COc1cc(OC2CN(CCCF)C2)ccc1[C@H]1N(CC(F)F)[C@H](C)Cc2c1ccc1[nH]ncc21 |r|
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AstraZeneca AB

US Patent


Assay Description
The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...

US Patent US10131663 (2018)


BindingDB Entry DOI: 10.7270/Q2P55QJ9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM300953
PNG
(N-(4-((6S,8R)-7-(2,2-difluoropropyl)-8-methyl-6,7,...)
Show SMILES COc1cc(NC2CN(CCCF)C2)ccc1[C@H]1N(CC(C)(F)F)[C@H](C)Cc2c1ccc1[nH]ncc21 |r|
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AstraZeneca AB

US Patent


Assay Description
The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...

US Patent US10131663 (2018)


BindingDB Entry DOI: 10.7270/Q2P55QJ9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM300962
PNG
(1-(3-fluoropropyl)-N-(3-methoxy-4-((6S,8R)-8-methy...)
Show SMILES COc1cc(NC2CN(CCCF)C2)ccc1[C@H]1N(CC(F)(F)F)[C@H](C)Cc2c1ccc1[nH]ncc21 |r|
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TBA

Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-alpha level incubated for 18 to 24 hrs by Alexa fluor 488/Hoechst sta...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01163
BindingDB Entry DOI: 10.7270/Q2KK9GDB
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 |r|
Show InChI InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1
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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))		BDBM300962
PNG
(1-(3-fluoropropyl)-N-(3-methoxy-4-((6S,8R)-8-methy...)
Show SMILES COc1cc(NC2CN(CCCF)C2)ccc1[C@H]1N(CC(F)(F)F)[C@H](C)Cc2c1ccc1[nH]ncc21 |r|
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AstraZeneca AB

US Patent


Assay Description
The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...

US Patent US10131663 (2018)


BindingDB Entry DOI: 10.7270/Q2P55QJ9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50542087
PNG
(CHEMBL4635493 | US11672785, Goodacre Compound 107)
Show SMILES CCCN1CC(C1)Oc1cc(F)c([C@H]2N(CC(C)(C)F)[C@H](C)Cc3c2[nH]c2ccccc32)c(F)c1 |r|
Show InChI InChI=1S/C28H34F3N3O/c1-5-10-33-14-19(15-33)35-18-12-22(29)25(23(30)13-18)27-26-21(20-8-6-7-9-24(20)32-26)11-17(2)34(27)16-28(3,4)31/h6-9,12-13,17,19,27,32H,5,10-11,14-16H2,1-4H3/t17-,27-/m1/s1
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Genentech

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst staining based immunofluorescence imaging analysis

ACS Med Chem Lett 11: 1342-1347 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00224
BindingDB Entry DOI: 10.7270/Q28K7DMN
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM361495
PNG
(3-((1R,3R)-1- (6-fluoro-3-(2- ((3- fluoropropyl) a...)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CCC#N)c1c(F)ccc(OCCNCCCF)c1C |r|
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AstraZeneca AB

US Patent


Assay Description
The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...

US Patent US10221173 (2019)


BindingDB Entry DOI: 10.7270/Q2HD7XZS
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50572829
PNG
(CHEMBL4856969)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c1c(F)cc(NC2CN(CCCO)C2)cc1F |r|
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TBA

Assay Description
Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00847
BindingDB Entry DOI: 10.7270/Q20R9T67
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50523040
PNG
(CHEMBL4463541)
Show SMILES CC1=C(C2CCCCC2)[C@@H](Oc2ccc(O)cc12)c1ccc(OCCN2CC(CF)C2)cc1 |r,c:1|
Show InChI InChI=1S/C28H34FNO3/c1-19-25-15-23(31)9-12-26(25)33-28(27(19)21-5-3-2-4-6-21)22-7-10-24(11-8-22)32-14-13-30-17-20(16-29)18-30/h7-12,15,20-21,28,31H,2-6,13-14,16-18H2,1H3/t28-/m0/s1
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n/an/a 0.0700n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst 33342 staining based immunofluorescence imaging analysis

Bioorg Med Chem Lett 29: 2090-2093 (2019)


Article DOI: 10.1016/j.bmcl.2019.07.013
BindingDB Entry DOI: 10.7270/Q2ZK5M3V
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM361519
PNG
(3-((1R,3R)-1- (3-chloro-5- fluoro-2-(2- ((3- fluor...)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c1c(F)cnc(OCCNCCCF)c1Cl |r|
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AstraZeneca AB

US Patent


Assay Description
The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...

US Patent US10221173 (2019)


BindingDB Entry DOI: 10.7270/Q2HD7XZS
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM368199
PNG
((S)-2-(4-(2-(3-(fluoromethyl)azetidin-1-yl)ethoxy)...)
Show SMILES CC1=C([C@@H](Oc2ccc(O)cc12)c1ccc(OCCN2CC(CF)C2)cc1)c1cccc(O)c1 |r,t:1|
Show InChI InChI=1S/C28H28FNO4/c1-18-25-14-23(32)7-10-26(25)34-28(27(18)21-3-2-4-22(31)13-21)20-5-8-24(9-6-20)33-12-11-30-16-19(15-29)17-30/h2-10,13-14,19,28,31-32H,11-12,15-17H2,1H3/t28-/m0/s1
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University of Arizona at Tucson



Assay Description
MCF-7 cells were adjusted to a concentration of 40,000 cells per mL in RPMI containing 10% FBS and 20 mM HEPES. 16 microliters of the cell suspension...

J Med Chem 49: 2868-75 (2006)


BindingDB Entry DOI: 10.7270/Q2PN97Z7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM361472
PNG
(3-((1R,3R)-1- (3,5-difluoro- 2-(2-((3- fluoropropy...)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c1c(F)cnc(OCCNCCCF)c1F |r|
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AstraZeneca AB

US Patent


Assay Description
The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...

US Patent US10221173 (2019)


BindingDB Entry DOI: 10.7270/Q2HD7XZS
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM300983
PNG
(N-(4-((6S,8R)- 7-(2,2- difluoroethyl)- 8-methyl- 6...)
Show SMILES C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@H](N1CC(F)F)c1c(F)cc(NC2CN(CCCF)C2)cc1F |r|
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AstraZeneca AB

US Patent


Assay Description
The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...

US Patent US10131663 (2018)


BindingDB Entry DOI: 10.7270/Q2P55QJ9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50532106
PNG
(CHEMBL4539802)
Show SMILES Oc1ccc2C3=C(C(Oc2c1)c1ccc(OCCN2CC[C@@H](CF)C2)cc1)c1ccc(O)cc1OCC3 |r,c:5|
Show InChI InChI=1S/C30H30FNO5/c31-17-19-9-11-32(18-19)12-14-35-23-5-1-20(2-6-23)30-29-25(24-7-3-22(34)16-28(24)37-30)10-13-36-27-15-21(33)4-8-26(27)29/h1-8,15-16,19,30,33-34H,9-14,17-18H2/t19-,30?/m0/s1
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Genentech Inc.

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 4 hrs by Alexafluor-488 conjugate anti-mouse IgG antibody/Hoechst 33342 staining based imm...

Bioorg Med Chem Lett 29: 905-911 (2019)


Article DOI: 10.1016/j.bmcl.2019.01.036
BindingDB Entry DOI: 10.7270/Q2Q52T3W
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM361470
PNG
(3-((1R,3R)-1- (2,6-difluoro- 3-(2-((3- fluoropropy...)
Show SMILES C[C@@H]1Cc2c([nH]c3cccc(F)c23)[C@H](N1CC(F)(F)CO)c1c(F)ccc(OCCNCCCF)c1F |r|
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AstraZeneca AB

US Patent


Assay Description
The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...

US Patent US10221173 (2019)


BindingDB Entry DOI: 10.7270/Q2HD7XZS
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM300929
PNG
(3-((6S,8R)-6-(2,6-difluoro-4-((1-(3-fluoropropyl)a...)
Show SMILES C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@H](N1CC(F)(F)CO)c1c(F)cc(NC2CN(CCCF)C2)cc1F |r|
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AstraZeneca AB

US Patent


Assay Description
The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human...

US Patent US10131663 (2018)


BindingDB Entry DOI: 10.7270/Q2P55QJ9
More data for this
Ligand-Target Pair
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