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Compile Data Set for Download or QSAR

Found 304 hits with Last Name = 'blake' and Initial = 'ra'   
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
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50448118
PNG
(CHEMBL3122113 | US10590114, No. 80 | US11111235, N...)
Show SMILES CNc1nc(Nc2cn(nc2C)C(C)(C)C#N)ncc1C(F)(F)F
Show InChI InChI=1S/C14H16F3N7/c1-8-10(6-24(23-8)13(2,3)7-18)21-12-20-5-9(14(15,16)17)11(19-4)22-12/h5-6H,1-4H3,(H2,19,20,21,22)
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 0.600n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of LRRK2 G2019S mutant (unknown origin)

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00093
BindingDB Entry DOI: 10.7270/Q2MC93N5
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Leucine-rich repeat serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50398668
PNG
(CHEMBL2178134 | US8802674, 256)
Show SMILES CCNc1nc(Nc2cc(F)c(cc2OC)C(=O)N2CCOCC2)ncc1C(F)(F)F
Show InChI InChI=1S/C19H21F4N5O3/c1-3-24-16-12(19(21,22)23)10-25-18(27-16)26-14-9-13(20)11(8-15(14)30-2)17(29)28-4-6-31-7-5-28/h8-10H,3-7H2,1-2H3,(H2,24,25,26,27)
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 1n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of LRRK2 G2019S mutant (unknown origin)

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00093
BindingDB Entry DOI: 10.7270/Q2MC93N5
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50432188
PNG
(CHEMBL2346976)
Show SMILES CC(=O)N1CCN(CCOc2ccc(cc2)C2CCN(CC2)C2=Nn3c(CC2)nnc3C(F)(F)F)CC1 |t:24|
Show InChI InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3
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 2.20E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of full length androgen receptor (unknown origin)

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00093
BindingDB Entry DOI: 10.7270/Q2MC93N5
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))		BDBM50432188
PNG
(CHEMBL2346976)
Show SMILES CC(=O)N1CCN(CCOc2ccc(cc2)C2CCN(CC2)C2=Nn3c(CC2)nnc3C(F)(F)F)CC1 |t:24|
Show InChI InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3
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 5.00E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of androgen receptor LBD domain (unknown origin)

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00093
BindingDB Entry DOI: 10.7270/Q2MC93N5
More data for this
Ligand-Target Pair
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 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))		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))		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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n/an/a 0.0450n/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))		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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n/an/a 0.0500n/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		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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n/an/a 0.0510n/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
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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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))		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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n/an/a 0.0600n/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))		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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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))		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))		BDBM50523035
PNG
(CHEMBL4594150)
Show SMILES CC1=C([C@@H](Oc2ccc(O)cc12)c1ccc(OCCN2CC(CF)C2)cc1)c1cn[nH]c1 |r,t:1|
Show InChI InChI=1S/C25H26FN3O3/c1-16-22-10-20(30)4-7-23(22)32-25(24(16)19-12-27-28-13-19)18-2-5-21(6-3-18)31-9-8-29-14-17(11-26)15-29/h2-7,10,12-13,17,25,30H,8-9,11,14-15H2,1H3,(H,27,28)/t25-/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))		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))		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))		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))		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))		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))		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))		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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n/an/a 0.140n/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))		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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n/an/a 0.150n/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))		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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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))		BDBM50523057
PNG
(CHEMBL4447143)
Show SMILES CC1=C(C2CCC(F)(F)CC2)[C@@H](Oc2ccc(O)cc12)c1ccc(OCCN2CC(CF)C2)cc1 |r,c:1|
Show InChI InChI=1S/C28H32F3NO3/c1-18-24-14-22(33)4-7-25(24)35-27(26(18)20-8-10-28(30,31)11-9-20)21-2-5-23(6-3-21)34-13-12-32-16-19(15-29)17-32/h2-7,14,19-20,27,33H,8-13,15-17H2,1H3/t27-/m0/s1
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n/an/a 0.170n/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))		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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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))		BDBM50523053
PNG
(CHEMBL4567402)
Show SMILES CC1=C([C@@H](Oc2ccc(O)c(F)c12)c1ccc(OCCN2CC(CF)C2)cc1)c1ccc(F)cc1 |r,t:1|
Show InChI InChI=1S/C28H26F3NO3/c1-17-25(19-2-6-21(30)7-3-19)28(35-24-11-10-23(33)27(31)26(17)24)20-4-8-22(9-5-20)34-13-12-32-15-18(14-29)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))		BDBM50523054
PNG
(CHEMBL4476031)
Show SMILES COC\C=C\C1=C(C)c2cc(O)ccc2O[C@H]1c1ccc(OCCN2CC(CF)C2)cc1 |r,c:5|
Show InChI InChI=1S/C26H30FNO4/c1-18-23(4-3-12-30-2)26(32-25-10-7-21(29)14-24(18)25)20-5-8-22(9-6-20)31-13-11-28-16-19(15-27)17-28/h3-10,14,19,26,29H,11-13,15-17H2,1-2H3/b4-3+/t26-/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))		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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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))		BDBM50523062
PNG
(CHEMBL4450730)
Show SMILES CC1=C(C2CCC(O)CC2)[C@@H](Oc2ccc(O)cc12)c1ccc(OCCN2CC(CF)C2)cc1 |r,wD:10.21,c:1,(67.35,-31.08,;67.35,-32.62,;68.7,-33.4,;70.03,-32.64,;71.37,-33.42,;72.7,-32.65,;72.7,-31.11,;74.04,-30.34,;71.36,-30.34,;70.03,-31.11,;68.7,-34.96,;67.35,-35.73,;66.01,-34.95,;64.68,-35.72,;63.35,-34.95,;63.35,-33.41,;62.02,-32.64,;64.68,-32.64,;66.01,-33.4,;70.02,-35.73,;70.02,-37.27,;71.35,-38.05,;72.68,-37.28,;74.02,-38.05,;75.35,-37.29,;76.68,-38.06,;78.02,-37.29,;79.5,-37.7,;79.9,-36.21,;81.24,-35.44,;82.57,-36.21,;78.42,-35.81,;72.68,-35.73,;71.35,-34.97,)|
Show InChI InChI=1S/C28H34FNO4/c1-18-25-14-23(32)8-11-26(25)34-28(27(18)20-2-6-22(31)7-3-20)21-4-9-24(10-5-21)33-13-12-30-16-19(15-29)17-30/h4-5,8-11,14,19-20,22,28,31-32H,2-3,6-7,12-13,15-17H2,1H3/t20?,22?,28-/m0/s1
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n/an/a 0.280n/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))		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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n/an/a 0.280n/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
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))		BDBM50508708
PNG
(CHEMBL4438260)
Show SMILES CC1=C([C@@H](Oc2ccc(O)cc12)c1ccc(OCCN2CC(CF)C2)cc1)c1ccc(F)cc1 |r,t:1|
Show InChI InChI=1S/C28H27F2NO3/c1-18-25-14-23(32)8-11-26(25)34-28(27(18)20-2-6-22(30)7-3-20)21-4-9-24(10-5-21)33-13-12-31-16-19(15-29)17-31/h2-11,14,19,28,32H,12-13,15-17H2,1H3/t28-/m0/s1
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antibodypedia
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n/an/a 0.300n/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))		BDBM50523041
PNG
(CHEMBL4588281)
Show SMILES CC1=C([C@@H](Oc2ccc(O)cc12)c1ccc(OCCN2CC(CF)C2)cc1)c1ccc(N)nc1 |r,t:1|
Show InChI InChI=1S/C27H28FN3O3/c1-17-23-12-21(32)5-8-24(23)34-27(26(17)20-4-9-25(29)30-14-20)19-2-6-22(7-3-19)33-11-10-31-15-18(13-28)16-31/h2-9,12,14,18,27,32H,10-11,13,15-16H2,1H3,(H2,29,30)/t27-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
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UniChem
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n/an/a 0.300n/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))		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|
PDB

UniProtKB/SwissProt

antibodypedia
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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))		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|
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
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))		BDBM50523051
PNG
(CHEMBL4456532)
Show SMILES CC1=C([C@@H](Oc2c(O)cccc12)c1ccc(OCCN2CC(CF)C2)cc1)c1ccc(F)cc1 |r,t:1|
Show InChI InChI=1S/C28H27F2NO3/c1-18-24-3-2-4-25(32)28(24)34-27(26(18)20-5-9-22(30)10-6-20)21-7-11-23(12-8-21)33-14-13-31-16-19(15-29)17-31/h2-12,19,27,32H,13-17H2,1H3/t27-/m0/s1
PDB

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n/an/a 0.420n/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))		BDBM50523042
PNG
(CHEMBL4552853)
Show SMILES CC1=C([C@@H](Oc2ccc(O)cc12)c1ccc(OCCN2CC(CF)C2)cc1)c1cccnc1 |r,t:1|
Show InChI InChI=1S/C27H27FN2O3/c1-18-24-13-22(31)6-9-25(24)33-27(26(18)21-3-2-10-29-15-21)20-4-7-23(8-5-20)32-12-11-30-16-19(14-28)17-30/h2-10,13,15,19,27,31H,11-12,14,16-17H2,1H3/t27-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
UniChem
Article
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n/an/a 0.5n/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))		BDBM50523038
PNG
(CHEMBL4470926)
Show SMILES CCC1=C([C@@H](Oc2ccc(O)cc12)c1ccc(OCCN2CC(CF)C2)cc1)c1cccc(O)c1 |r,t:2|
Show InChI InChI=1S/C29H30FNO4/c1-2-25-26-15-23(33)8-11-27(26)35-29(28(25)21-4-3-5-22(32)14-21)20-6-9-24(10-7-20)34-13-12-31-17-19(16-30)18-31/h3-11,14-15,19,29,32-33H,2,12-13,16-18H2,1H3/t29-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.5n/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
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