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Compile Data Set for Download or QSAR

Found 86 hits with Last Name = 'ingalla' and Initial = 'er'   
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


(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))		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))		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))		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))		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))		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))		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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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))		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))		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))		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))		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))		BDBM50572825
PNG
(CHEMBL4856892)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c1c(F)cc(OC2CN(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))		BDBM50542089
PNG
(CHEMBL4646522)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(OC2CN(CC#C)C2)cc1F |r|
Show InChI InChI=1S/C28H30F3N3O/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/h1,6-9,12-13,17,19,27,32H,10-11,14-16H2,2-4H3/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))		BDBM50572828
PNG
(CHEMBL4864829)
Show SMILES CCCN1CC(C1)Nc1cc(F)c([C@H]2N(CC(F)(F)CO)[C@H](C)Cc3c2[nH]c2ccccc32)c(F)c1 |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))		BDBM50572826
PNG
(CHEMBL4869698)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c1c(F)cc(NC2CN(CCC(F)F)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))		BDBM50542084
PNG
(CHEMBL4648503)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(OCCN2CC(C2)C(F)F)cc1F |r|
Show InChI InChI=1S/C28H32F5N3O/c1-16-10-20-19-6-4-5-7-23(19)34-25(20)26(36(16)15-28(2,3)33)24-21(29)11-18(12-22(24)30)37-9-8-35-13-17(14-35)27(31)32/h4-7,11-12,16-17,26-27,34H,8-10,13-15H2,1-3H3/t16-,26-/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))		BDBM50542081
PNG
(CHEMBL4644486)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(OCCN2CC[C@@H](CF)C2)cc1F |r|
Show InChI InChI=1S/C29H35F4N3O/c1-18-12-22-21-6-4-5-7-25(21)34-27(22)28(36(18)17-29(2,3)33)26-23(31)13-20(14-24(26)32)37-11-10-35-9-8-19(15-30)16-35/h4-7,13-14,18-19,28,34H,8-12,15-17H2,1-3H3/t18-,19+,28-/m1/s1
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n/an/a 0.0900n/an/an/an/an/an/a



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))		BDBM50572832
PNG
(CHEMBL4845726)
Show SMILES C[C@@H]1Cc2c([nH]c3cc(F)ccc23)[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))		BDBM50572821
PNG
(CHEMBL4871161)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c1c(F)cc(OCCN2CC(CF)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))		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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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))		BDBM50572824
PNG
(CHEMBL4857736)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c1c(F)cc(OC2CN(CCCF)C2)cc1F |r|
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n/an/a 0.130n/an/an/an/an/an/a


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))		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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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))		BDBM50572831
PNG
(CHEMBL4877338)
Show SMILES C[C@@H]1Cc2c([nH]c3cccc(F)c23)[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))		BDBM50542088
PNG
(CHEMBL4644074)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(OC2CN(CC=C)C2)cc1F |r|
Show InChI InChI=1S/C28H32F3N3O/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/h5-9,12-13,17,19,27,32H,1,10-11,14-16H2,2-4H3/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))		BDBM50572834
PNG
(CHEMBL4853118)
Show SMILES COCC(F)(F)CN1[C@H](C)Cc2c([nH]c3ccccc23)[C@H]1c1c(F)cc(NC2CN(CCCF)C2)cc1F |r|
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n/an/a 0.160n/an/an/an/an/an/a


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))		BDBM50572823
PNG
(CHEMBL4860671)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c1c(F)cc(NC(=O)CN2CC(CF)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))		BDBM50542090
PNG
(CHEMBL4641732)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(OC2CN(CCCCl)C2)cc1F |r|
Show InChI InChI=1S/C28H33ClF3N3O/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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n/an/a 0.170n/an/an/an/an/an/a



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))		BDBM50542091
PNG
(CHEMBL4640902)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(OC2CN(CCF)C2)cc1F |r|
Show InChI InChI=1S/C27H31F4N3O/c1-16-10-20-19-6-4-5-7-23(19)32-25(20)26(34(16)15-27(2,3)31)24-21(29)11-17(12-22(24)30)35-18-13-33(14-18)9-8-28/h4-7,11-12,16,18,26,32H,8-10,13-15H2,1-3H3/t16-,26-/m1/s1
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n/an/a 0.180n/an/an/an/an/an/a



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))		BDBM50542083
PNG
(CHEMBL4633886)
Show SMILES CC1CN(CCOc2cc(F)c([C@H]3N(CC(C)(C)F)[C@H](C)Cc4c3[nH]c3ccccc43)c(F)c2)C1 |r|
Show InChI InChI=1S/C28H34F3N3O/c1-17-14-33(15-17)9-10-35-19-12-22(29)25(23(30)13-19)27-26-21(20-7-5-6-8-24(20)32-26)11-18(2)34(27)16-28(3,4)31/h5-8,12-13,17-18,27,32H,9-11,14-16H2,1-4H3/t18-,27-/m1/s1
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n/an/a 0.190n/an/an/an/an/an/a



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))		BDBM50503111
PNG
(CHEMBL4528514 | US11672785, Goodacre Compound 102 ...)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(OCCN2CC(CF)C2)cc1F |r|
Show InChI InChI=1S/C28H33F4N3O/c1-17-10-21-20-6-4-5-7-24(20)33-26(21)27(35(17)16-28(2,3)32)25-22(30)11-19(12-23(25)31)36-9-8-34-14-18(13-29)15-34/h4-7,11-12,17-18,27,33H,8-10,13-16H2,1-3H3/t17-,27-/m1/s1
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n/an/a 0.190n/an/an/an/an/an/a



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))		BDBM299111
PNG
(US10125135, Example 1)
Show SMILES C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@H](N1CC(C)(C)F)c1c(F)cc(OCCN2CC(CF)C2)cc1F |r|
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n/an/a 0.200n/an/an/an/an/an/a


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))		BDBM50542082
PNG
(CHEMBL4645364)
Show SMILES C[C@@H](COc1cc(F)c([C@H]2N(CC(C)(C)F)[C@H](C)Cc3c2[nH]c2ccccc32)c(F)c1)N1CC[C@@H](CF)C1 |r|
Show InChI InChI=1S/C30H37F4N3O/c1-18-11-23-22-7-5-6-8-26(22)35-28(23)29(37(18)17-30(3,4)34)27-24(32)12-21(13-25(27)33)38-16-19(2)36-10-9-20(14-31)15-36/h5-8,12-13,18-20,29,35H,9-11,14-17H2,1-4H3/t18-,19+,20+,29-/m1/s1
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n/an/a 0.210n/an/an/an/an/an/a



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))		BDBM50572822
PNG
(CHEMBL4866232)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c1c(F)cc(NCCN2CC(CF)C2)cc1F |r|
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n/an/a 0.230n/an/an/an/an/an/a


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))		BDBM50238741
PNG
(CHEBI:31638 | Faslodex | Fulvestrant | ICI-182780 ...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@@]21[H]
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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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))		BDBM50572833
PNG
(CHEMBL4873860)
Show SMILES C[C@@H]1Cc2c([nH]c3c(F)cccc23)[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))		BDBM50532104
PNG
(CHEMBL1087419)
Show SMILES Oc1ccc2C3=C(C(Oc2c1)c1ccc(OCCN2CCCCC2)cc1)c1ccc(O)cc1OCC3 |c:5|
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
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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))		BDBM50572827
PNG
(CHEMBL4871601)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c1c(F)cc(NC2CN(CC(CF)CF)C2)cc1F |r|
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n/an/a 0.290n/an/an/an/an/an/a


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))		BDBM50572815
PNG
(CHEMBL4847707)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)F)c1c(F)cc(OCCN2CC(CF)C2)cc1F |r|
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n/an/a 0.300n/an/an/an/an/an/a


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))		BDBM50238741
PNG
(CHEBI:31638 | Faslodex | Fulvestrant | ICI-182780 ...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@@]21[H]
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 0.320n/an/an/an/an/an/a



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))		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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n/an/a 0.380n/an/an/an/an/an/a



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		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM50542085
PNG
(CHEMBL4644611)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(OCCN2CC(F)(CF)C2)cc1F |r|
Show InChI InChI=1S/C28H32F5N3O/c1-17-10-20-19-6-4-5-7-23(19)34-25(20)26(36(17)14-27(2,3)32)24-21(30)11-18(12-22(24)31)37-9-8-35-15-28(33,13-29)16-35/h4-7,11-12,17,26,34H,8-10,13-16H2,1-3H3/t17-,26-/m1/s1
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n/an/a 0.380n/an/an/an/an/an/a



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))		BDBM50542092
PNG
(CHEMBL4641773)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(OC2CN(CCCCF)C2)cc1F |r|
Show InChI InChI=1S/C29H35F4N3O/c1-18-12-22-21-8-4-5-9-25(21)34-27(22)28(36(18)17-29(2,3)33)26-23(31)13-19(14-24(26)32)37-20-15-35(16-20)11-7-6-10-30/h4-5,8-9,13-14,18,20,28,34H,6-7,10-12,15-17H2,1-3H3/t18-,28-/m1/s1
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n/an/a 0.390n/an/an/an/an/an/a



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))		BDBM50572817
PNG
(CHEMBL4854930)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1C[C@@](C)(F)CO)c1c(F)cc(OCCN2CC(CF)C2)cc1F |r|
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n/an/a 0.400n/an/an/an/an/an/a


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))		BDBM50572820
PNG
(CHEMBL4850919)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1C[C@](C)(F)C#N)c1c(F)cc(OCCN2CC(CF)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))		BDBM50572814
PNG
(CHEMBL4867106)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC1(C)COC1)c1c(F)cc(OCCN2CC(CF)C2)cc1F |r|
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n/an/a 0.5n/an/an/an/an/an/a


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))		BDBM50542093
PNG
(CHEMBL4638997)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(OC2CN(CC3(CF)CC3)C2)cc1F |r|
Show InChI InChI=1S/C30H35F4N3O/c1-18-10-22-21-6-4-5-7-25(21)35-27(22)28(37(18)16-29(2,3)34)26-23(32)11-19(12-24(26)33)38-20-13-36(14-20)17-30(15-31)8-9-30/h4-7,11-12,18,20,28,35H,8-10,13-17H2,1-3H3/t18-,28-/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
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