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Compile Data Set for Download or QSAR

Found 119 hits with Last Name = 'shao' and Initial = 'g'   
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))		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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Seragon Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ERalpha protein level after 4 hrs by InCell Western assay

ACS Med Chem Lett 10: 50-55 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00414
BindingDB Entry DOI: 10.7270/Q29P34ZN
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50508700
PNG
(CHEMBL4453442)
Show SMILES C[C@@H](COc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2C(C)=C1c1cccc(O)c1)N1CC[C@@H](CF)C1 |r,c:22|
Show InChI InChI=1S/C30H32FNO4/c1-19(32-13-12-21(16-31)17-32)18-35-26-9-6-22(7-10-26)30-29(23-4-3-5-24(33)14-23)20(2)27-15-25(34)8-11-28(27)36-30/h3-11,14-15,19,21,30,33-34H,12-13,16-18H2,1-2H3/t19-,21-,30-/m0/s1
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Seragon Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ERalpha protein level after 4 hrs by InCell Western assay

ACS Med Chem Lett 10: 50-55 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00414
BindingDB Entry DOI: 10.7270/Q29P34ZN
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM368203
PNG
(US10227334, Example (S)-3-(3-Hydroxyphenyl)-4-meth...)
Show SMILES C[C@@H](COc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2C(C)=C1c1cccc(O)c1)N1CC[C@@H](C)C1 |c:22|
Show InChI InChI=1S/C30H33NO4/c1-19-13-14-31(17-19)20(2)18-34-26-10-7-22(8-11-26)30-29(23-5-4-6-24(32)15-23)21(3)27-16-25(33)9-12-28(27)35-30/h4-12,15-16,19-20,30,32-33H,13-14,17-18H2,1-3H3/t19-,20+,30+/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by...

J Med Chem 61: 7917-7928 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00921
BindingDB Entry DOI: 10.7270/Q2MP55SC
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50508703
PNG
(CHEMBL4563316)
Show SMILES CC1=C(C(Oc2ccc(O)cc12)c1ccc(OCCN2CCC(CF)CC2)cc1)c1cccc(O)c1 |t:1|
Show InChI InChI=1S/C30H32FNO4/c1-20-27-18-25(34)7-10-28(27)36-30(29(20)23-3-2-4-24(33)17-23)22-5-8-26(9-6-22)35-16-15-32-13-11-21(19-31)12-14-32/h2-10,17-18,21,30,33-34H,11-16,19H2,1H3
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Seragon Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ERalpha protein level after 4 hrs by InCell Western assay

ACS Med Chem Lett 10: 50-55 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00414
BindingDB Entry DOI: 10.7270/Q29P34ZN
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50368807
PNG
(CHEMBL4164869)
Show SMILES C[C@@H](COc1ccc(cc1)C1Oc2ccc(O)cc2C(C)=C1c1ccc(O)cc1)N1CC[C@@H](C)C1 |r,c:22|
Show InChI InChI=1S/C30H33NO4/c1-19-14-15-31(17-19)20(2)18-34-26-11-6-23(7-12-26)30-29(22-4-8-24(32)9-5-22)21(3)27-16-25(33)10-13-28(27)35-30/h4-13,16,19-20,30,32-33H,14-15,17-18H2,1-3H3/t19-,20+,30?/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by...

J Med Chem 61: 7917-7928 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00921
BindingDB Entry DOI: 10.7270/Q2MP55SC
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50508704
PNG
(CHEMBL4435067)
Show SMILES CC1=C(C(Oc2ccc(O)cc12)c1ccc(OCCN2CC[C@@H](CF)C2)cc1)c1cccc(O)c1 |r,t:1|
Show InChI InChI=1S/C29H30FNO4/c1-19-26-16-24(33)7-10-27(26)35-29(28(19)22-3-2-4-23(32)15-22)21-5-8-25(9-6-21)34-14-13-31-12-11-20(17-30)18-31/h2-10,15-16,20,29,32-33H,11-14,17-18H2,1H3/t20-,29?/m0/s1
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Seragon Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ERalpha protein level after 4 hrs by InCell Western assay

ACS Med Chem Lett 10: 50-55 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00414
BindingDB Entry DOI: 10.7270/Q29P34ZN
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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Seragon Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ERalpha protein level after 4 hrs by InCell Western assay

ACS Med Chem Lett 10: 50-55 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00414
BindingDB Entry DOI: 10.7270/Q29P34ZN
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM368203
PNG
(US10227334, Example (S)-3-(3-Hydroxyphenyl)-4-meth...)
Show SMILES C[C@@H](COc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2C(C)=C1c1cccc(O)c1)N1CC[C@@H](C)C1 |c:22|
Show InChI InChI=1S/C30H33NO4/c1-19-13-14-31(17-19)20(2)18-34-26-10-7-22(8-11-26)30-29(23-5-4-6-24(32)15-23)21(3)27-16-25(33)9-12-28(27)35-30/h4-12,15-16,19-20,30,32-33H,13-14,17-18H2,1-3H3/t19-,20+,30+/m1/s1
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Seragon Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ERalpha protein level after 4 hrs by InCell Western assay

ACS Med Chem Lett 10: 50-55 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00414
BindingDB Entry DOI: 10.7270/Q29P34ZN
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50508707
PNG
(CHEMBL4438992)
Show SMILES C[C@@H](COc1ccc(cc1)C1Oc2ccc(O)cc2C(C)=C1c1cccc(O)c1)N1CC[C@@H](CF)C1 |r,c:22|
Show InChI InChI=1S/C30H32FNO4/c1-19(32-13-12-21(16-31)17-32)18-35-26-9-6-22(7-10-26)30-29(23-4-3-5-24(33)14-23)20(2)27-15-25(34)8-11-28(27)36-30/h3-11,14-15,19,21,30,33-34H,12-13,16-18H2,1-2H3/t19-,21-,30?/m0/s1
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Seragon Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ERalpha protein level after 4 hrs by InCell Western assay

ACS Med Chem Lett 10: 50-55 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00414
BindingDB Entry DOI: 10.7270/Q29P34ZN
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50508701
PNG
(CHEMBL4464718)
Show SMILES CC1=C(C(Oc2ccc(O)cc12)c1ccc(OCCN2CC(CF)C2)cc1)c1ccc(cc1)C#N |t:1|
Show InChI InChI=1S/C29H27FN2O3/c1-19-26-14-24(33)8-11-27(26)35-29(28(19)22-4-2-20(16-31)3-5-22)23-6-9-25(10-7-23)34-13-12-32-17-21(15-30)18-32/h2-11,14,21,29,33H,12-13,15,17-18H2,1H3
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Seragon Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ERalpha protein level after 4 hrs by InCell Western assay

ACS Med Chem Lett 10: 50-55 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00414
BindingDB Entry DOI: 10.7270/Q29P34ZN
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50508697
PNG
(CHEMBL4438826)
Show SMILES CC1=C(C(Oc2ccc(O)cc12)c1ccc(OCCN2CC[C@H](C2)C(F)F)cc1)c1cccc(O)c1 |r,t:1|
Show InChI InChI=1S/C29H29F2NO4/c1-18-25-16-23(34)7-10-26(25)36-28(27(18)20-3-2-4-22(33)15-20)19-5-8-24(9-6-19)35-14-13-32-12-11-21(17-32)29(30)31/h2-10,15-16,21,28-29,33-34H,11-14,17H2,1H3/t21-,28?/m1/s1
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Seragon Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ERalpha protein level after 4 hrs by InCell Western assay

ACS Med Chem Lett 10: 50-55 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00414
BindingDB Entry DOI: 10.7270/Q29P34ZN
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50508710
PNG
(CHEMBL4461269)
Show SMILES CC1=C(C(Oc2ccc(O)cc12)c1ccc(OCCN2CCC[C@H]2CF)cc1)c1cccc(O)c1 |r,t:1|
Show InChI InChI=1S/C29H30FNO4/c1-19-26-17-24(33)9-12-27(26)35-29(28(19)21-4-2-6-23(32)16-21)20-7-10-25(11-8-20)34-15-14-31-13-3-5-22(31)18-30/h2,4,6-12,16-17,22,29,32-33H,3,5,13-15,18H2,1H3/t22-,29?/m0/s1
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Seragon Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ERalpha protein level after 4 hrs by InCell Western assay

ACS Med Chem Lett 10: 50-55 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00414
BindingDB Entry DOI: 10.7270/Q29P34ZN
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50508709
PNG
(CHEMBL4576272)
Show SMILES C[C@@H](COc1ccc(cc1)C1Oc2ccc(O)cc2C(C)=C1c1cccc(O)c1)N1CC(CF)C1 |r,c:22|
Show InChI InChI=1S/C29H30FNO4/c1-18(31-15-20(14-30)16-31)17-34-25-9-6-21(7-10-25)29-28(22-4-3-5-23(32)12-22)19(2)26-13-24(33)8-11-27(26)35-29/h3-13,18,20,29,32-33H,14-17H2,1-2H3/t18-,29?/m0/s1
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Seragon Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ERalpha protein level after 4 hrs by InCell Western assay

ACS Med Chem Lett 10: 50-55 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00414
BindingDB Entry DOI: 10.7270/Q29P34ZN
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50368873
PNG
(CHEMBL4164447)
Show SMILES C[C@@H](COc1ccc(cc1)C1Oc2ccc(O)cc2C(C)=C1c1cccc(O)c1)N1CCCCCC1 |r,c:22|
Show InChI InChI=1S/C31H35NO4/c1-21(32-16-5-3-4-6-17-32)20-35-27-13-10-23(11-14-27)31-30(24-8-7-9-25(33)18-24)22(2)28-19-26(34)12-15-29(28)36-31/h7-15,18-19,21,31,33-34H,3-6,16-17,20H2,1-2H3/t21-,31?/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by...

J Med Chem 61: 7917-7928 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00921
BindingDB Entry DOI: 10.7270/Q2MP55SC
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50368871
PNG
(CHEMBL4171332)
Show SMILES C[C@@H](COc1ccc(cc1)C1Oc2ccc(O)cc2C(C)=C1c1cccc(O)c1)N1CC[C@H](C)C1 |r,c:22|
Show InChI InChI=1S/C30H33NO4/c1-19-13-14-31(17-19)20(2)18-34-26-10-7-22(8-11-26)30-29(23-5-4-6-24(32)15-23)21(3)27-16-25(33)9-12-28(27)35-30/h4-12,15-16,19-20,30,32-33H,13-14,17-18H2,1-3H3/t19-,20-,30?/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by...

J Med Chem 61: 7917-7928 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00921
BindingDB Entry DOI: 10.7270/Q2MP55SC
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50368868
PNG
(CHEMBL4167575)
Show SMILES C[C@@H](COc1ccc(cc1)C1Oc2cc(O)ccc2C(C)=C1c1cccc(O)c1)N1CC[C@@H](C)C1 |r,c:22|
Show InChI InChI=1S/C30H33NO4/c1-19-13-14-31(17-19)20(2)18-34-26-10-7-22(8-11-26)30-29(23-5-4-6-24(32)15-23)21(3)27-12-9-25(33)16-28(27)35-30/h4-12,15-16,19-20,30,32-33H,13-14,17-18H2,1-3H3/t19-,20+,30?/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by...

J Med Chem 61: 7917-7928 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00921
BindingDB Entry DOI: 10.7270/Q2MP55SC
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50368865
PNG
(CHEMBL4175085)
Show SMILES C[C@@H](COc1ccc(cc1)C1Oc2ccc(O)cc2C(C)=C1c1cccc(O)c1)N1CC[C@@H](C)C1 |r,c:22|
Show InChI InChI=1S/C30H33NO4/c1-19-13-14-31(17-19)20(2)18-34-26-10-7-22(8-11-26)30-29(23-5-4-6-24(32)15-23)21(3)27-16-25(33)9-12-28(27)35-30/h4-12,15-16,19-20,30,32-33H,13-14,17-18H2,1-3H3/t19-,20+,30?/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by...

J Med Chem 61: 7917-7928 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00921
BindingDB Entry DOI: 10.7270/Q2MP55SC
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50368864
PNG
(CHEMBL4168008)
Show SMILES C[C@@H](COc1ccc(cc1)C1Oc2ccc(O)cc2C(C)=C1c1cccc(O)c1)N1CCCCC1 |r,c:22|
Show InChI InChI=1S/C30H33NO4/c1-20(31-15-4-3-5-16-31)19-34-26-12-9-22(10-13-26)30-29(23-7-6-8-24(32)17-23)21(2)27-18-25(33)11-14-28(27)35-30/h6-14,17-18,20,30,32-33H,3-5,15-16,19H2,1-2H3/t20-,30?/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by...

J Med Chem 61: 7917-7928 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00921
BindingDB Entry DOI: 10.7270/Q2MP55SC
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50368862
PNG
(CHEMBL4176563)
Show SMILES CC1CCN(CCOc2ccc(cc2)C2Oc3ccc(O)cc3C(C)=C2c2cccc(O)c2)CC1 |c:26|
Show InChI InChI=1S/C30H33NO4/c1-20-12-14-31(15-13-20)16-17-34-26-9-6-22(7-10-26)30-29(23-4-3-5-24(32)18-23)21(2)27-19-25(33)8-11-28(27)35-30/h3-11,18-20,30,32-33H,12-17H2,1-2H3
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n/an/a 0.200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by...

J Med Chem 61: 7917-7928 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00921
BindingDB Entry DOI: 10.7270/Q2MP55SC
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50368817
PNG
(CHEMBL4171078)
Show SMILES CC1=C(C(Oc2ccc(O)cc12)c1ccc(OCCN2CCCCCC2)cc1)c1cccc(O)c1 |t:1|
Show InChI InChI=1S/C30H33NO4/c1-21-27-20-25(33)11-14-28(27)35-30(29(21)23-7-6-8-24(32)19-23)22-9-12-26(13-10-22)34-18-17-31-15-4-2-3-5-16-31/h6-14,19-20,30,32-33H,2-5,15-18H2,1H3
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TBA

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by...

J Med Chem 61: 7917-7928 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00921
BindingDB Entry DOI: 10.7270/Q2MP55SC
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50368809
PNG
(CHEMBL4163562)
Show SMILES C[C@H]1CCN(CCOc2ccc(cc2)C2Oc3ccc(O)cc3C(C)=C2c2cccc(O)c2)C1 |r,c:26|
Show InChI InChI=1S/C29H31NO4/c1-19-12-13-30(18-19)14-15-33-25-9-6-21(7-10-25)29-28(22-4-3-5-23(31)16-22)20(2)26-17-24(32)8-11-27(26)34-29/h3-11,16-17,19,29,31-32H,12-15,18H2,1-2H3/t19-,29?/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by...

J Med Chem 61: 7917-7928 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00921
BindingDB Entry DOI: 10.7270/Q2MP55SC
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50368804
PNG
(CHEMBL4163162)
Show SMILES CC1=C(C(Oc2ccc(O)cc12)c1ccc(OCCN2CCCCC2)cc1)c1cccc(O)c1 |t:1|
Show InChI InChI=1S/C29H31NO4/c1-20-26-19-24(32)10-13-27(26)34-29(28(20)22-6-5-7-23(31)18-22)21-8-11-25(12-9-21)33-17-16-30-14-3-2-4-15-30/h5-13,18-19,29,31-32H,2-4,14-17H2,1H3
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n/an/a 0.200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by...

J Med Chem 61: 7917-7928 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00921
BindingDB Entry DOI: 10.7270/Q2MP55SC
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50368793
PNG
(CHEMBL4174789)
Show SMILES C[C@H](COc1ccc(cc1)C1Oc2ccc(O)cc2C(C)=C1c1cccc(O)c1)N1CC[C@H](C)C1 |r,c:22|
Show InChI InChI=1S/C30H33NO4/c1-19-13-14-31(17-19)20(2)18-34-26-10-7-22(8-11-26)30-29(23-5-4-6-24(32)15-23)21(3)27-16-25(33)9-12-28(27)35-30/h4-12,15-16,19-20,30,32-33H,13-14,17-18H2,1-3H3/t19-,20+,30?/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by...

J Med Chem 61: 7917-7928 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00921
BindingDB Entry DOI: 10.7270/Q2MP55SC
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50368870
PNG
(CHEMBL4161695)
Show SMILES CC1=C(C(Oc2ccc(O)cc12)c1ccc(OCCN2CCC2)cc1)c1cccc(O)c1 |t:1|
Show InChI InChI=1S/C27H27NO4/c1-18-24-17-22(30)8-11-25(24)32-27(26(18)20-4-2-5-21(29)16-20)19-6-9-23(10-7-19)31-15-14-28-12-3-13-28/h2,4-11,16-17,27,29-30H,3,12-15H2,1H3
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n/an/a 0.300n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by...

J Med Chem 61: 7917-7928 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00921
BindingDB Entry DOI: 10.7270/Q2MP55SC
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM368200
PNG
(3-(3-Hydroxyphenyl)-4-methyl-2-(4-(2-(3-methylazet...)
Show SMILES CC1CN(CCOc2ccc(cc2)C2Oc3ccc(O)cc3C(C)=C2c2cccc(O)c2)C1 |c:25|
Show InChI InChI=1S/C28H29NO4/c1-18-16-29(17-18)12-13-32-24-9-6-20(7-10-24)28-27(21-4-3-5-22(30)14-21)19(2)25-15-23(31)8-11-26(25)33-28/h3-11,14-15,18,28,30-31H,12-13,16-17H2,1-2H3
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n/an/a 0.300n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by...

J Med Chem 61: 7917-7928 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00921
BindingDB Entry DOI: 10.7270/Q2MP55SC
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM368197
PNG
((-)-2-(4-(2-(3-(Fluoromethyl)azetidin-1-yl)ethoxy)...)
Show SMILES CC1=C(C(Oc2ccc(O)cc12)c1ccc(OCCN2CC(CF)C2)cc1)c1cccc(O)c1 |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
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n/an/a 0.300n/an/an/an/an/an/a



Seragon Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ERalpha protein level after 4 hrs by InCell Western assay

ACS Med Chem Lett 10: 50-55 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00414
BindingDB Entry DOI: 10.7270/Q29P34ZN
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM50368863
PNG
(CHEMBL4169918)
Show SMILES C[C@H](COc1ccc(cc1)C1Oc2ccc(O)cc2C(C)=C1c1cccc(O)c1)N1CCCC1 |r,c:22|
Show InChI InChI=1S/C29H31NO4/c1-19(30-14-3-4-15-30)18-33-25-11-8-21(9-12-25)29-28(22-6-5-7-23(31)16-22)20(2)26-17-24(32)10-13-27(26)34-29/h5-13,16-17,19,29,31-32H,3-4,14-15,18H2,1-2H3/t19-,29?/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by...

J Med Chem 61: 7917-7928 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00921
BindingDB Entry DOI: 10.7270/Q2MP55SC
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50368867
PNG
(CHEMBL4160734)
Show SMILES C[C@H](COc1ccc(cc1)C1Oc2ccc(O)cc2C(C)=C1c1cccc(O)c1)N1CC[C@@H](C)C1 |r,c:22|
Show InChI InChI=1S/C30H33NO4/c1-19-13-14-31(17-19)20(2)18-34-26-10-7-22(8-11-26)30-29(23-5-4-6-24(32)15-23)21(3)27-16-25(33)9-12-28(27)35-30/h4-12,15-16,19-20,30,32-33H,13-14,17-18H2,1-3H3/t19-,20-,30?/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by...

J Med Chem 61: 7917-7928 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00921
BindingDB Entry DOI: 10.7270/Q2MP55SC
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50368872
PNG
(CHEMBL4175179)
Show SMILES C[C@@H](COc1ccc(cc1)C1Oc2cc(O)ccc2C(C)=C1c1ccc(O)cc1)N1CC[C@@H](C)C1 |r,c:22|
Show InChI InChI=1S/C30H33NO4/c1-19-14-15-31(17-19)20(2)18-34-26-11-6-23(7-12-26)30-29(22-4-8-24(32)9-5-22)21(3)27-13-10-25(33)16-28(27)35-30/h4-13,16,19-20,30,32-33H,14-15,17-18H2,1-3H3/t19-,20+,30?/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by...

J Med Chem 61: 7917-7928 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00921
BindingDB Entry DOI: 10.7270/Q2MP55SC
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50508706
PNG
(CHEMBL4574167)
Show SMILES COC[C@@H]1CCN(CCOc2ccc(cc2)C2Oc3ccc(O)cc3C(C)=C2c2cccc(O)c2)C1 |r,c:28|
Show InChI InChI=1S/C30H33NO5/c1-20-27-17-25(33)8-11-28(27)36-30(29(20)23-4-3-5-24(32)16-23)22-6-9-26(10-7-22)35-15-14-31-13-12-21(18-31)19-34-2/h3-11,16-17,21,30,32-33H,12-15,18-19H2,1-2H3/t21-,30?/m1/s1
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Seragon Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ERalpha protein level after 4 hrs by InCell Western assay

ACS Med Chem Lett 10: 50-55 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00414
BindingDB Entry DOI: 10.7270/Q29P34ZN
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50368805
PNG
(CHEMBL4162508)
Show SMILES C[C@@H](COc1ccc(cc1)C1Oc2ccc(O)cc2C(C)=C1c1cccc(O)c1)N1CCCC1 |r,c:22|
Show InChI InChI=1S/C29H31NO4/c1-19(30-14-3-4-15-30)18-33-25-11-8-21(9-12-25)29-28(22-6-5-7-23(31)16-22)20(2)26-17-24(32)10-13-27(26)34-29/h5-13,16-17,19,29,31-32H,3-4,14-15,18H2,1-2H3/t19-,29?/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by...

J Med Chem 61: 7917-7928 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00921
BindingDB Entry DOI: 10.7270/Q2MP55SC
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50368808
PNG
(CHEMBL4169959)
Show SMILES C[C@@H](COc1ccc(cc1)C1Oc2ccc(O)cc2C(C)=C1c1ccccc1)N1CC[C@@H](C)C1 |r,c:22|
Show InChI InChI=1S/C30H33NO3/c1-20-15-16-31(18-20)21(2)19-33-26-12-9-24(10-13-26)30-29(23-7-5-4-6-8-23)22(3)27-17-25(32)11-14-28(27)34-30/h4-14,17,20-21,30,32H,15-16,18-19H2,1-3H3/t20-,21+,30?/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by...

J Med Chem 61: 7917-7928 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00921
BindingDB Entry DOI: 10.7270/Q2MP55SC
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50368813
PNG
(CHEMBL4169627)
Show SMILES CC1=C(C(Oc2ccc(O)cc12)c1ccc(OCCN2CCCC2)cc1)c1cccc(O)c1 |t:1|
Show InChI InChI=1S/C28H29NO4/c1-19-25-18-23(31)9-12-26(25)33-28(27(19)21-5-4-6-22(30)17-21)20-7-10-24(11-8-20)32-16-15-29-13-2-3-14-29/h4-12,17-18,28,30-31H,2-3,13-16H2,1H3
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n/an/a 0.400n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by...

J Med Chem 61: 7917-7928 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00921
BindingDB Entry DOI: 10.7270/Q2MP55SC
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50368861
PNG
(CHEMBL4161455)
Show SMILES C[C@@H]1CCN(CCOc2ccc(cc2)C2Oc3ccc(O)cc3C(C)=C2c2cccc(O)c2)C1 |r,c:26|
Show InChI InChI=1S/C29H31NO4/c1-19-12-13-30(18-19)14-15-33-25-9-6-21(7-10-25)29-28(22-4-3-5-23(31)16-22)20(2)26-17-24(32)8-11-27(26)34-29/h3-11,16-17,19,29,31-32H,12-15,18H2,1-2H3/t19-,29?/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by...

J Med Chem 61: 7917-7928 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00921
BindingDB Entry DOI: 10.7270/Q2MP55SC
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50508702
PNG
(CHEMBL4454014)
Show SMILES CC1=C(C(Oc2ccc(O)cc12)c1ccc(OCCN2CC(CF)C2)cc1)c1ccc(F)cc1 |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
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Seragon Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ERalpha protein level after 4 hrs by InCell Western assay

ACS Med Chem Lett 10: 50-55 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00414
BindingDB Entry DOI: 10.7270/Q29P34ZN
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50368869
PNG
(CHEMBL4167152)
Show SMILES C[C@@H](COc1ccc(cc1)C1Oc2ccc(O)cc2C(C)=C1c1ccc(F)cc1)N1CC[C@@H](C)C1 |r,c:22|
Show InChI InChI=1S/C30H32FNO3/c1-19-14-15-32(17-19)20(2)18-34-26-11-6-23(7-12-26)30-29(22-4-8-24(31)9-5-22)21(3)27-16-25(33)10-13-28(27)35-30/h4-13,16,19-20,30,33H,14-15,17-18H2,1-3H3/t19-,20+,30?/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by...

J Med Chem 61: 7917-7928 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00921
BindingDB Entry DOI: 10.7270/Q2MP55SC
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50368794
PNG
(CHEMBL4165638)
Show SMILES C[C@@H](COc1ccc(cc1)C1Oc2ccc(O)cc2C(C)=C1c1cccc(F)c1)N1CC[C@@H](C)C1 |r,c:22|
Show InChI InChI=1S/C30H32FNO3/c1-19-13-14-32(17-19)20(2)18-34-26-10-7-22(8-11-26)30-29(23-5-4-6-24(31)15-23)21(3)27-16-25(33)9-12-28(27)35-30/h4-12,15-16,19-20,30,33H,13-14,17-18H2,1-3H3/t19-,20+,30?/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by...

J Med Chem 61: 7917-7928 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00921
BindingDB Entry DOI: 10.7270/Q2MP55SC
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50368796
PNG
(CHEMBL4175025)
Show SMILES C[C@@H](COc1ccc(cc1)C1Oc2ccc(O)cc2C(C)=C1c1cccc(c1)C#N)N1CC[C@@H](C)C1 |r,c:22|
Show InChI InChI=1S/C31H32N2O3/c1-20-13-14-33(18-20)21(2)19-35-27-10-7-24(8-11-27)31-30(25-6-4-5-23(15-25)17-32)22(3)28-16-26(34)9-12-29(28)36-31/h4-12,15-16,20-21,31,34H,13-14,18-19H2,1-3H3/t20-,21+,31?/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by...

J Med Chem 61: 7917-7928 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00921
BindingDB Entry DOI: 10.7270/Q2MP55SC
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50508705
PNG
(CHEMBL4450664)
Show SMILES CC1=C(C(Oc2ccc(O)cc12)c1ccc(OCCN2CC[C@H](C2)C#N)cc1)c1cccc(O)c1 |r,t:1|
Show InChI InChI=1S/C29H28N2O4/c1-19-26-16-24(33)7-10-27(26)35-29(28(19)22-3-2-4-23(32)15-22)21-5-8-25(9-6-21)34-14-13-31-12-11-20(17-30)18-31/h2-10,15-16,20,29,32-33H,11-14,18H2,1H3/t20-,29?/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Seragon Pharmaceuticals

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ERalpha protein level after 4 hrs by InCell Western assay

ACS Med Chem Lett 10: 50-55 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00414
BindingDB Entry DOI: 10.7270/Q29P34ZN
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM368202
PNG
(US10227334, Example 2-(4-((S)-2-(azetidin-1-yl)pro...)
Show SMILES C[C@@H](COc1ccc(cc1)C1Oc2ccc(O)cc2C(C)=C1c1cccc(O)c1)N1CCC1 |c:22|
Show InChI InChI=1S/C28H29NO4/c1-18(29-13-4-14-29)17-32-24-10-7-20(8-11-24)28-27(21-5-3-6-22(30)15-21)19(2)25-16-23(31)9-12-26(25)33-28/h3,5-12,15-16,18,28,30-31H,4,13-14,17H2,1-2H3/t18-,28?/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by...

J Med Chem 61: 7917-7928 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00921
BindingDB Entry DOI: 10.7270/Q2MP55SC
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50368812
PNG
(CHEMBL4159900)
Show SMILES C[C@@H](COc1ccc(cc1)C1Oc2ccc(O)cc2C(C)=C1c1cccc(c1)S(C)(=O)=O)N1CC[C@@H](C)C1 |r,c:22|
Show InChI InChI=1S/C31H35NO5S/c1-20-14-15-32(18-20)21(2)19-36-26-11-8-23(9-12-26)31-30(24-6-5-7-27(16-24)38(4,34)35)22(3)28-17-25(33)10-13-29(28)37-31/h5-13,16-17,20-21,31,33H,14-15,18-19H2,1-4H3/t20-,21+,31?/m1/s1
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n/an/a 1.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by...

J Med Chem 61: 7917-7928 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00921
BindingDB Entry DOI: 10.7270/Q2MP55SC
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50368811
PNG
(CHEMBL4170549)
Show SMILES C[C@@H](COc1ccc(cc1)C1Oc2ccc(O)cc2C(C)=C1c1ccc(cc1)C#N)N1CC[C@@H](C)C1 |r,c:22|
Show InChI InChI=1S/C31H32N2O3/c1-20-14-15-33(18-20)21(2)19-35-27-11-8-25(9-12-27)31-30(24-6-4-23(17-32)5-7-24)22(3)28-16-26(34)10-13-29(28)36-31/h4-13,16,20-21,31,34H,14-15,18-19H2,1-3H3/t20-,21+,31?/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by...

J Med Chem 61: 7917-7928 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00921
BindingDB Entry DOI: 10.7270/Q2MP55SC
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM368203
PNG
(US10227334, Example (S)-3-(3-Hydroxyphenyl)-4-meth...)
Show SMILES C[C@@H](COc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2C(C)=C1c1cccc(O)c1)N1CC[C@@H](C)C1 |c:22|
Show InChI InChI=1S/C30H33NO4/c1-19-13-14-31(17-19)20(2)18-34-26-10-7-22(8-11-26)30-29(23-5-4-6-24(32)15-23)21(3)27-16-25(33)9-12-28(27)35-30/h4-12,15-16,19-20,30,32-33H,13-14,17-18H2,1-3H3/t19-,20+,30+/m1/s1
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n/an/a 2.80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha (unknown origin)

J Med Chem 61: 7917-7928 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00921
BindingDB Entry DOI: 10.7270/Q2MP55SC
More data for this
Ligand-Target Pair
Estrogen receptor beta


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



Seragon Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from estrogen receptor-beta (unknown origin) by scintillation counting analysis

J Med Chem 58: 4888-904 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00054
BindingDB Entry DOI: 10.7270/Q29W0H7Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50368865
PNG
(CHEMBL4175085)
Show SMILES C[C@@H](COc1ccc(cc1)C1Oc2ccc(O)cc2C(C)=C1c1cccc(O)c1)N1CC[C@@H](C)C1 |r,c:22|
Show InChI InChI=1S/C30H33NO4/c1-19-13-14-31(17-19)20(2)18-34-26-10-7-22(8-11-26)30-29(23-5-4-6-24(32)15-23)21(3)27-16-25(33)9-12-28(27)35-30/h4-12,15-16,19-20,30,32-33H,13-14,17-18H2,1-3H3/t19-,20+,30?/m1/s1
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n/an/a 5.10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha (unknown origin)

J Med Chem 61: 7917-7928 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00921
BindingDB Entry DOI: 10.7270/Q2MP55SC
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50368800
PNG
(CHEMBL4173984)
Show SMILES C[C@@H](COc1ccc(cc1)C1Oc2ccc(O)cc2C(C)=C1c1ccc(cc1)S(C)(=O)=O)N1CC[C@@H](C)C1 |r,c:22|
Show InChI InChI=1S/C31H35NO5S/c1-20-15-16-32(18-20)21(2)19-36-26-10-5-24(6-11-26)31-30(23-7-12-27(13-8-23)38(4,34)35)22(3)28-17-25(33)9-14-29(28)37-31/h5-14,17,20-21,31,33H,15-16,18-19H2,1-4H3/t20-,21+,31?/m1/s1
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n/an/a 5.70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by...

J Med Chem 61: 7917-7928 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00921
BindingDB Entry DOI: 10.7270/Q2MP55SC
More data for this
Ligand-Target Pair
Estrogen receptor


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



Seragon Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from estrogen receptor-alpha (unknown origin) by scintillation counting analysis

J Med Chem 58: 4888-904 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00054
BindingDB Entry DOI: 10.7270/Q29W0H7Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50090462
PNG
(CHEMBL3581693 | US20240043442, Example GDC-0810)
Show SMILES CC\C(=C(\c1ccc(\C=C\C(O)=O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
Show InChI InChI=1S/C26H20ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-15H,2H2,1H3,(H,29,30)(H,31,32)/b12-5+,26-21+
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n/an/a 6.10n/an/an/an/an/an/a



Seragon Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from estrogen receptor-alpha (unknown origin) by scintillation counting analysis

J Med Chem 58: 4888-904 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00054
BindingDB Entry DOI: 10.7270/Q29W0H7Q
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50090462
PNG
(CHEMBL3581693 | US20240043442, Example GDC-0810)
Show SMILES CC\C(=C(\c1ccc(\C=C\C(O)=O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
Show InChI InChI=1S/C26H20ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-15H,2H2,1H3,(H,29,30)(H,31,32)/b12-5+,26-21+
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n/an/a 8.80n/an/an/an/an/an/a



Seragon Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from estrogen receptor-beta (unknown origin) by scintillation counting analysis

J Med Chem 58: 4888-904 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00054
BindingDB Entry DOI: 10.7270/Q29W0H7Q
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50368866
PNG
(CHEMBL4159656)
Show SMILES C[C@@H](COc1ccc(cc1)[C@H]1Oc2ccc(O)cc2C(C)=C1c1cccc(O)c1)N1CC[C@@H](C)C1 |r,c:22|
Show InChI InChI=1S/C30H33NO4/c1-19-13-14-31(17-19)20(2)18-34-26-10-7-22(8-11-26)30-29(23-5-4-6-24(32)15-23)21(3)27-16-25(33)9-12-28(27)35-30/h4-12,15-16,19-20,30,32-33H,13-14,17-18H2,1-3H3/t19-,20+,30-/m1/s1
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n/an/a 9.70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by...

J Med Chem 61: 7917-7928 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00921
BindingDB Entry DOI: 10.7270/Q2MP55SC
More data for this
Ligand-Target Pair
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