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Compile Data Set for Download or QSAR

Found 309 hits with Last Name = 'musto' and Initial = 'a'   
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))		BDBM50310388
PNG
((R)-5-[4-(2-Piperidin-1-yl-ethoxy)-phenyl]-11,12-d...)
Show SMILES Oc1ccc2C3=C([C@H](Oc2c1)c1ccc(OCCN2CCCCC2)cc1)c1ccc(O)cc1OCC3 |r,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/t30-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development LLC

Curated by ChEMBL


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

J Med Chem 52: 7544-69 (2009)


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


(Homo sapiens (Human))		BDBM50187236
PNG
((S)-5-[4-(2-piperidin-1-yl-ethoxy)-phenyl]-5,11-di...)
Show SMILES Oc1ccc2C3=C(COc2c1)c1ccc(O)cc1O[C@H]3c1ccc(OCCN2CCCCC2)cc1 |c:5|
Show InChI InChI=1S/C29H29NO5/c31-20-7-11-24-26(16-20)34-18-25-23-10-6-21(32)17-27(23)35-29(28(24)25)19-4-8-22(9-5-19)33-15-14-30-12-2-1-3-13-30/h4-11,16-17,29,31-32H,1-3,12-15,18H2/t29-/m0/s1
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n/an/a 0.610n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha

J Med Chem 49: 3056-9 (2006)


Article DOI: 10.1021/jm060353u
BindingDB Entry DOI: 10.7270/Q2G73D9H
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50310370
PNG
(1-{2-[4-((R)-2,8-Dihydroxy-11,12-dihydro-5H-6,13-d...)
Show SMILES Oc1ccc2C3=C([C@H](Oc2c1)c1ccc(OCCN2C(=O)CCC2=O)cc1)c1ccc(O)cc1OCC3 |r,c:5|
Show InChI InChI=1S/C29H25NO7/c31-18-4-8-23-24(15-18)36-13-11-22-21-7-3-19(32)16-25(21)37-29(28(22)23)17-1-5-20(6-2-17)35-14-12-30-26(33)9-10-27(30)34/h1-8,15-16,29,31-32H,9-14H2/t29-/m1/s1
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n/an/a 0.640n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development LLC

Curated by ChEMBL


Assay Description
Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay

J Med Chem 52: 7544-69 (2009)


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


(Homo sapiens (Human))		BDBM50310388
PNG
((R)-5-[4-(2-Piperidin-1-yl-ethoxy)-phenyl]-11,12-d...)
Show SMILES Oc1ccc2C3=C([C@H](Oc2c1)c1ccc(OCCN2CCCCC2)cc1)c1ccc(O)cc1OCC3 |r,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/t30-/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development LLC

Curated by ChEMBL


Assay Description
Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting

J Med Chem 52: 7544-69 (2009)


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


(Homo sapiens (Human))		BDBM50310394
PNG
((R)-5-[4-(2-Thiomorpholin-4-yl-ethoxy)-phenyl]-11,...)
Show SMILES Oc1ccc2C3=C([C@H](Oc2c1)c1ccc(OCCN2CCSCC2)cc1)c1ccc(O)cc1OCC3 |r,c:5|
Show InChI InChI=1S/C29H29NO5S/c31-20-4-8-25-26(17-20)34-13-9-24-23-7-3-21(32)18-27(23)35-29(28(24)25)19-1-5-22(6-2-19)33-14-10-30-11-15-36-16-12-30/h1-8,17-18,29,31-32H,9-16H2/t29-/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development LLC

Curated by ChEMBL


Assay Description
Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting

J Med Chem 52: 7544-69 (2009)


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


(Homo sapiens (Human))		BDBM50310380
PNG
((R)-5-[4-(2-Pyrrolidin-1-yl-ethoxy)-phenyl]-11,12-...)
Show SMILES Oc1ccc2C3=C([C@H](Oc2c1)c1ccc(OCCN2CCCC2)cc1)c1ccc(O)cc1OCC3 |r,c:5|
Show InChI InChI=1S/C29H29NO5/c31-20-6-10-25-26(17-20)34-15-11-24-23-9-5-21(32)18-27(23)35-29(28(24)25)19-3-7-22(8-4-19)33-16-14-30-12-1-2-13-30/h3-10,17-18,29,31-32H,1-2,11-16H2/t29-/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development LLC

Curated by ChEMBL


Assay Description
Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting

J Med Chem 52: 7544-69 (2009)


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


(Homo sapiens (Human))		BDBM50187236
PNG
((S)-5-[4-(2-piperidin-1-yl-ethoxy)-phenyl]-5,11-di...)
Show SMILES Oc1ccc2C3=C(COc2c1)c1ccc(O)cc1O[C@H]3c1ccc(OCCN2CCCCC2)cc1 |c:5|
Show InChI InChI=1S/C29H29NO5/c31-20-7-11-24-26(16-20)34-18-25-23-10-6-21(32)17-27(23)35-29(28(24)25)19-4-8-22(9-5-19)33-15-14-30-12-2-1-3-13-30/h4-11,16-17,29,31-32H,1-3,12-15,18H2/t29-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta

J Med Chem 49: 3056-9 (2006)


Article DOI: 10.1021/jm060353u
BindingDB Entry DOI: 10.7270/Q2G73D9H
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))		BDBM50367916
PNG
(METHYLTRIENOLONE | Metribolone | R-1881)
Show SMILES C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C |r,c:16,19,t:9|
Show InChI InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of rat AR-mediated reporter gene expression in COS7 cells

Bioorg Med Chem Lett 16: 3233-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.047
BindingDB Entry DOI: 10.7270/Q2Q52QDP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM50310399
PNG
((R)-5-[4-(2-Morpholin-4-yl-ethoxy)-phenyl]-11,12-d...)
Show SMILES Oc1ccc2C3=C([C@H](Oc2c1)c1ccc(OCCN2CCOCC2)cc1)c1ccc(O)cc1OCC3 |r,c:5|
Show InChI InChI=1S/C29H29NO6/c31-20-4-8-25-26(17-20)35-13-9-24-23-7-3-21(32)18-27(23)36-29(28(24)25)19-1-5-22(6-2-19)34-16-12-30-10-14-33-15-11-30/h1-8,17-18,29,31-32H,9-16H2/t29-/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development LLC

Curated by ChEMBL


Assay Description
Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting

J Med Chem 52: 7544-69 (2009)


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


(Homo sapiens (Human))		BDBM19441
PNG
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
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n/an/a 1.80n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha

J Med Chem 49: 3056-9 (2006)


Article DOI: 10.1021/jm060353u
BindingDB Entry DOI: 10.7270/Q2G73D9H
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM19441
PNG
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
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n/an/a 1.80n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development LLC

Curated by ChEMBL


Assay Description
Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting

J Med Chem 52: 7544-69 (2009)


Article DOI: 10.1021/jm900146e
BindingDB Entry DOI: 10.7270/Q27D2V8M
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM50187243
PNG
(17-ethinyl-3,17-estradiol | 17-ethinyl-3,17-oestra...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C |r|
Show InChI InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha

J Med Chem 49: 3056-9 (2006)


Article DOI: 10.1021/jm060353u
BindingDB Entry DOI: 10.7270/Q2G73D9H
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50310385
PNG
((R)-5-[4-(2-Azepan-1-yl-ethoxy)-phenyl]-11,12-dihy...)
Show SMILES Oc1ccc2C3=C([C@H](Oc2c1)c1ccc(OCCN2CCCCCC2)cc1)c1ccc(O)cc1OCC3 |r,c:5|
Show InChI InChI=1S/C31H33NO5/c33-22-8-12-27-28(19-22)36-17-13-26-25-11-7-23(34)20-29(25)37-31(30(26)27)21-5-9-24(10-6-21)35-18-16-32-14-3-1-2-4-15-32/h5-12,19-20,31,33-34H,1-4,13-18H2/t31-/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development LLC

Curated by ChEMBL


Assay Description
Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting

J Med Chem 52: 7544-69 (2009)


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


(Homo sapiens (Human))		BDBM50310379
PNG
((S)-5-[4-(2-Azepan-1-yl-ethoxy)-phenyl]-11,12-dihy...)
Show SMILES Oc1ccc2C3=C([C@@H](Oc2c1)c1ccc(OCCN2CCCCCC2)cc1)c1ccc(O)cc1OCC3 |r,c:5|
Show InChI InChI=1S/C31H33NO5/c33-22-8-12-27-28(19-22)36-17-13-26-25-11-7-23(34)20-29(25)37-31(30(26)27)21-5-9-24(10-6-21)35-18-16-32-14-3-1-2-4-15-32/h5-12,19-20,31,33-34H,1-4,13-18H2/t31-/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development LLC

Curated by ChEMBL


Assay Description
Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting

J Med Chem 52: 7544-69 (2009)


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


(Homo sapiens (Human))		BDBM50310373
PNG
((S)-5-[4-(2-Pyrrolidin-1-yl-ethoxy)-phenyl]-11,12-...)
Show SMILES Oc1ccc2C3=C([C@@H](Oc2c1)c1ccc(OCCN2CCCC2)cc1)c1ccc(O)cc1OCC3 |r,c:5|
Show InChI InChI=1S/C29H29NO5/c31-20-6-10-25-26(17-20)34-15-11-24-23-9-5-21(32)18-27(23)35-29(28(24)25)19-3-7-22(8-4-19)33-16-14-30-12-1-2-13-30/h3-10,17-18,29,31-32H,1-2,11-16H2/t29-/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development LLC

Curated by ChEMBL


Assay Description
Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting

J Med Chem 52: 7544-69 (2009)


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


(Homo sapiens (Human))		BDBM50310378
PNG
(1-{3-[4-((R)-2,8-Dihydroxy-11,12-dihydro-5H-6,13-d...)
Show SMILES Oc1ccc2C3=C([C@H](Oc2c1)c1ccc(OCCCN2C(=O)CCC2=O)cc1)c1ccc(O)cc1OCC3 |r,c:5|
Show InChI InChI=1S/C30H27NO7/c32-19-5-9-24-25(16-19)37-15-12-23-22-8-4-20(33)17-26(22)38-30(29(23)24)18-2-6-21(7-3-18)36-14-1-13-31-27(34)10-11-28(31)35/h2-9,16-17,30,32-33H,1,10-15H2/t30-/m1/s1
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n/an/a 2.63n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development LLC

Curated by ChEMBL


Assay Description
Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting

J Med Chem 52: 7544-69 (2009)


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


(Homo sapiens (Human))		BDBM50310390
PNG
((R)-5-[4-(2-Dimethylamino-ethoxy)-phenyl]-11,12-di...)
Show SMILES CN(C)CCOc1ccc(cc1)[C@H]1Oc2cc(O)ccc2C2=C1c1ccc(O)cc1OCC2 |r,c:23|
Show InChI InChI=1S/C27H27NO5/c1-28(2)12-14-31-20-7-3-17(4-8-20)27-26-22(21-9-5-19(30)16-25(21)33-27)11-13-32-24-15-18(29)6-10-23(24)26/h3-10,15-16,27,29-30H,11-14H2,1-2H3/t27-/m1/s1
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n/an/a 3.30n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development LLC

Curated by ChEMBL


Assay Description
Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting

J Med Chem 52: 7544-69 (2009)


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


(Homo sapiens (Human))		BDBM50310404
PNG
((R)-5-[4-(2-Azepan-1-yl-ethoxy)-phenyl]-8-fluoro-1...)
Show SMILES Oc1ccc2C3=C(CCOc2c1)c1ccc(F)cc1O[C@@H]3c1ccc(OCCN2CCCCCC2)cc1 |r,c:5|
Show InChI InChI=1S/C31H32FNO4/c32-22-7-11-25-26-13-17-36-28-20-23(34)8-12-27(28)30(26)31(37-29(25)19-22)21-5-9-24(10-6-21)35-18-16-33-14-3-1-2-4-15-33/h5-12,19-20,31,34H,1-4,13-18H2/t31-/m1/s1
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n/an/a 3.30n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development LLC

Curated by ChEMBL


Assay Description
Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting

J Med Chem 52: 7544-69 (2009)


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


(Homo sapiens (Human))		BDBM50310381
PNG
((S)-5-[4-(2-Piperidin-1-yl-ethoxy)-phenyl]-11,12-d...)
Show SMILES Oc1ccc2C3=C([C@@H](Oc2c1)c1ccc(OCCN2CCCCC2)cc1)c1ccc(O)cc1OCC3 |r,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/t30-/m0/s1
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n/an/a 3.40n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development LLC

Curated by ChEMBL


Assay Description
Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting

J Med Chem 52: 7544-69 (2009)


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


(Homo sapiens (Human))		BDBM50310425
PNG
(5S-(-)-[4-(2-azepan-1-ylethoxy)phenyl]-11,12-dihyd...)
Show SMILES Oc1ccc2C3=C([C@@H](Oc2c1)c1ccc(OCCN2CCCCCC2)cc1)c1ccccc1OCC3 |r,c:5|
Show InChI InChI=1S/C31H33NO4/c33-23-11-14-25-26-15-19-35-28-8-4-3-7-27(28)30(26)31(36-29(25)21-23)22-9-12-24(13-10-22)34-20-18-32-16-5-1-2-6-17-32/h3-4,7-14,21,31,33H,1-2,5-6,15-20H2/t31-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development LLC

Curated by ChEMBL


Assay Description
Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting

J Med Chem 52: 7544-69 (2009)


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


(Homo sapiens (Human))		BDBM50310392
PNG
(5S-(+)-[4-(2-piperidin-1-ylethoxy)phenyl]-11,12-di...)
Show SMILES Oc1ccc2C3=C(CCOc2c1)c1ccccc1O[C@H]3c1ccc(OCCN2CCCCC2)cc1 |r,c:5|
Show InChI InChI=1S/C30H31NO4/c32-22-10-13-26-28(20-22)34-18-14-25-24-6-2-3-7-27(24)35-30(29(25)26)21-8-11-23(12-9-21)33-19-17-31-15-4-1-5-16-31/h2-3,6-13,20,30,32H,1,4-5,14-19H2/t30-/m0/s1
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n/an/a 4.20n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development LLC

Curated by ChEMBL


Assay Description
Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting

J Med Chem 52: 7544-69 (2009)


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


(Homo sapiens (Human))		BDBM50310393
PNG
((S)-2-Methoxy-5-[4-(2-piperidin-1-yl-ethoxy)-pheny...)
Show SMILES COc1ccc2C3=C(CCOc2c1)c1ccc(O)cc1O[C@H]3c1ccc(OCCN2CCCCC2)cc1 |r,c:6|
Show InChI InChI=1S/C31H33NO5/c1-34-24-10-12-27-28(20-24)36-17-13-26-25-11-7-22(33)19-29(25)37-31(30(26)27)21-5-8-23(9-6-21)35-18-16-32-14-3-2-4-15-32/h5-12,19-20,31,33H,2-4,13-18H2,1H3/t31-/m0/s1
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n/an/a 4.20n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development LLC

Curated by ChEMBL


Assay Description
Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting

J Med Chem 52: 7544-69 (2009)


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


(Homo sapiens (Human))		BDBM50310389
PNG
(5S-(-)-[4-(2-azepan-1-ylethoxy)phenyl]-11,12-dihyd...)
Show SMILES Oc1ccc2C3=C(CCOc2c1)c1ccccc1O[C@H]3c1ccc(OCCN2CCCCCC2)cc1 |r,c:5|
Show InChI InChI=1S/C31H33NO4/c33-23-11-14-27-29(21-23)35-19-15-26-25-7-3-4-8-28(25)36-31(30(26)27)22-9-12-24(13-10-22)34-20-18-32-16-5-1-2-6-17-32/h3-4,7-14,21,31,33H,1-2,5-6,15-20H2/t31-/m0/s1
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n/an/a 4.5n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development LLC

Curated by ChEMBL


Assay Description
Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting

J Med Chem 52: 7544-69 (2009)


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


(Homo sapiens (Human))		BDBM50310370
PNG
(1-{2-[4-((R)-2,8-Dihydroxy-11,12-dihydro-5H-6,13-d...)
Show SMILES Oc1ccc2C3=C([C@H](Oc2c1)c1ccc(OCCN2C(=O)CCC2=O)cc1)c1ccc(O)cc1OCC3 |r,c:5|
Show InChI InChI=1S/C29H25NO7/c31-18-4-8-23-24(15-18)36-13-11-22-21-7-3-19(32)16-25(21)37-29(28(22)23)17-1-5-20(6-2-17)35-14-12-30-26(33)9-10-27(30)34/h1-8,15-16,29,31-32H,9-14H2/t29-/m1/s1
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n/an/a 4.80n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development LLC

Curated by ChEMBL


Assay Description
Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting

J Med Chem 52: 7544-69 (2009)


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


(Homo sapiens (Human))		BDBM50310382
PNG
(CHEMBL1085161 | [4-(2,8-Dihydroxy-11,12-dihydro-5H...)
Show SMILES COC(=O)COc1ccc(cc1)C1Oc2cc(O)ccc2C2=C1c1ccc(O)cc1OCC2 |c:23|
Show InChI InChI=1S/C26H22O7/c1-30-24(29)14-32-18-6-2-15(3-7-18)26-25-20(19-8-4-17(28)13-23(19)33-26)10-11-31-22-12-16(27)5-9-21(22)25/h2-9,12-13,26-28H,10-11,14H2,1H3
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n/an/a 4.80n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development LLC

Curated by ChEMBL


Assay Description
Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting

J Med Chem 52: 7544-69 (2009)


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


(Homo sapiens (Human))		BDBM50310409
PNG
(5R-(+)-[4-(2-diethylaminoethoxy)phenyl]-11,12-dihy...)
Show SMILES CCN(CC)CCOc1ccc(cc1)[C@H]1Oc2ccccc2C2=C1c1ccc(O)cc1OCC2 |r,c:24|
Show InChI InChI=1S/C29H31NO4/c1-3-30(4-2)16-18-32-22-12-9-20(10-13-22)29-28-24(23-7-5-6-8-26(23)34-29)15-17-33-27-19-21(31)11-14-25(27)28/h5-14,19,29,31H,3-4,15-18H2,1-2H3/t29-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development LLC

Curated by ChEMBL


Assay Description
Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting

J Med Chem 52: 7544-69 (2009)


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


(Homo sapiens (Human))		BDBM50310410
PNG
((R)-5-[4-(2-Diethylamino-ethoxy)-phenyl]-8-fluoro-...)
Show SMILES CCN(CC)CCOc1ccc(cc1)[C@H]1Oc2cc(F)ccc2C2=C1c1ccc(O)cc1OCC2 |r,c:25|
Show InChI InChI=1S/C29H30FNO4/c1-3-31(4-2)14-16-33-22-9-5-19(6-10-22)29-28-24(23-11-7-20(30)17-27(23)35-29)13-15-34-26-18-21(32)8-12-25(26)28/h5-12,17-18,29,32H,3-4,13-16H2,1-2H3/t29-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development LLC

Curated by ChEMBL


Assay Description
Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting

J Med Chem 52: 7544-69 (2009)


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


(Homo sapiens (Human))		BDBM50310398
PNG
((S)-5-[4-(2-Azepan-1-yl-ethoxy)-phenyl]-8-fluoro-1...)
Show SMILES Oc1ccc2C3=C(CCOc2c1)c1ccc(F)cc1O[C@H]3c1ccc(OCCN2CCCCCC2)cc1 |r,c:5|
Show InChI InChI=1S/C31H32FNO4/c32-22-7-11-25-26-13-17-36-28-20-23(34)8-12-27(28)30(26)31(37-29(25)19-22)21-5-9-24(10-6-21)35-18-16-33-14-3-1-2-4-15-33/h5-12,19-20,31,34H,1-4,13-18H2/t31-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development LLC

Curated by ChEMBL


Assay Description
Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting

J Med Chem 52: 7544-69 (2009)


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


(Homo sapiens (Human))		BDBM50310387
PNG
(5R-(+)-[4-(2-diisopropylaminoethoxy)phenyl]-11,12-...)
Show SMILES CC(C)N(CCOc1ccc(cc1)[C@H]1Oc2cc(O)ccc2C2=C1c1ccc(O)cc1OCC2)C(C)C |r,c:24|
Show InChI InChI=1S/C31H35NO5/c1-19(2)32(20(3)4)14-16-35-24-9-5-21(6-10-24)31-30-26(25-11-7-23(34)18-29(25)37-31)13-15-36-28-17-22(33)8-12-27(28)30/h5-12,17-20,31,33-34H,13-16H2,1-4H3/t31-/m1/s1
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n/an/a 5.40n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development LLC

Curated by ChEMBL


Assay Description
Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting

J Med Chem 52: 7544-69 (2009)


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


(Homo sapiens (Human))		BDBM50310383
PNG
(5S-(-)-[4-(2-diisopropylaminoethoxy)phenyl]-11,12-...)
Show SMILES CC(C)N(CCOc1ccc(cc1)[C@@H]1Oc2cc(O)ccc2C2=C1c1ccc(O)cc1OCC2)C(C)C |r,c:24|
Show InChI InChI=1S/C31H35NO5/c1-19(2)32(20(3)4)14-16-35-24-9-5-21(6-10-24)31-30-26(25-11-7-23(34)18-29(25)37-31)13-15-36-28-17-22(33)8-12-27(28)30/h5-12,17-20,31,33-34H,13-16H2,1-4H3/t31-/m0/s1
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n/an/a 5.60n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development LLC

Curated by ChEMBL


Assay Description
Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting

J Med Chem 52: 7544-69 (2009)


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


(Homo sapiens (Human))		BDBM50310371
PNG
(1-{3-[4-((S)-2,8-Dihydroxy-11,12-dihydro-5H-6,13-d...)
Show SMILES Oc1ccc2C3=C([C@@H](Oc2c1)c1ccc(OCCCN2C(=O)CCC2=O)cc1)c1ccc(O)cc1OCC3 |r,c:5|
Show InChI InChI=1S/C30H27NO7/c32-19-5-9-24-25(16-19)37-15-12-23-22-8-4-20(33)17-26(22)38-30(29(23)24)18-2-6-21(7-3-18)36-14-1-13-31-27(34)10-11-28(31)35/h2-9,16-17,30,32-33H,1,10-15H2/t30-/m0/s1
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n/an/a 5.68n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development LLC

Curated by ChEMBL


Assay Description
Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay

J Med Chem 52: 7544-69 (2009)


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


(Homo sapiens (Human))		BDBM50310407
PNG
((R)-2-Methoxy-5-[4-(2-piperidin-1-yl-ethoxy)-pheny...)
Show SMILES COc1ccc2C3=C(CCOc2c1)c1ccc(O)cc1O[C@@H]3c1ccc(OCCN2CCCCC2)cc1 |r,c:6|
Show InChI InChI=1S/C31H33NO5/c1-34-24-10-12-27-28(20-24)36-17-13-26-25-11-7-22(33)19-29(25)37-31(30(26)27)21-5-8-23(9-6-21)35-18-16-32-14-3-2-4-15-32/h5-12,19-20,31,33H,2-4,13-18H2,1H3/t31-/m1/s1
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n/an/a 5.80n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development LLC

Curated by ChEMBL


Assay Description
Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting

J Med Chem 52: 7544-69 (2009)


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


(Homo sapiens (Human))		BDBM50310406
PNG
(5R-[4-(2-piperidin-1-ylethoxy)phenyl]-11,12-dihydr...)
Show SMILES Oc1ccc2C3=C(CCOc2c1)c1ccccc1O[C@@H]3c1ccc(OCCN2CCCCC2)cc1 |r,c:5|
Show InChI InChI=1S/C30H31NO4/c32-22-10-13-26-28(20-22)34-18-14-25-24-6-2-3-7-27(24)35-30(29(25)26)21-8-11-23(12-9-21)33-19-17-31-15-4-1-5-16-31/h2-3,6-13,20,30,32H,1,4-5,14-19H2/t30-/m1/s1
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n/an/a 5.80n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development LLC

Curated by ChEMBL


Assay Description
Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting

J Med Chem 52: 7544-69 (2009)


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


(Homo sapiens (Human))		BDBM50310384
PNG
(1-{2-[4-((S)-2,8-Dihydroxy-11,12-dihydro-5H-6,13-d...)
Show SMILES Oc1ccc2C3=C([C@@H](Oc2c1)c1ccc(OCCN2C(=O)CCC2=O)cc1)c1ccc(O)cc1OCC3 |r,c:5|
Show InChI InChI=1S/C29H25NO7/c31-18-4-8-23-24(15-18)36-13-11-22-21-7-3-19(32)16-25(21)37-29(28(22)23)17-1-5-20(6-2-17)35-14-12-30-26(33)9-10-27(30)34/h1-8,15-16,29,31-32H,9-14H2/t29-/m0/s1
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n/an/a 6.20n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development LLC

Curated by ChEMBL


Assay Description
Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting

J Med Chem 52: 7544-69 (2009)


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


(Homo sapiens (Human))		BDBM50310403
PNG
((S)-8-Methoxy-5-[4-(2-piperidin-1-yl-ethoxy)-pheny...)
Show SMILES COc1ccc2C3=C([C@@H](Oc2c1)c1ccc(OCCN2CCCCC2)cc1)c1ccc(O)cc1OCC3 |r,c:6|
Show InChI InChI=1S/C31H33NO5/c1-34-24-10-12-25-26-13-17-36-28-19-22(33)7-11-27(28)30(26)31(37-29(25)20-24)21-5-8-23(9-6-21)35-18-16-32-14-3-2-4-15-32/h5-12,19-20,31,33H,2-4,13-18H2,1H3/t31-/m0/s1
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n/an/a 6.30n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development LLC

Curated by ChEMBL


Assay Description
Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting

J Med Chem 52: 7544-69 (2009)


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


(Homo sapiens (Human))		BDBM50310402
PNG
((S)-5-[4-(2-Piperidin-1-yl-ethoxy)-phenyl]-11,12-d...)
Show SMILES Oc1ccc2C3=C([C@@H](Oc2c1)c1ccc(OCCN2CCCCC2)cc1)c1ccccc1OCC3 |r,c:5|
Show InChI InChI=1S/C30H31NO4/c32-22-10-13-24-25-14-18-34-27-7-3-2-6-26(27)29(25)30(35-28(24)20-22)21-8-11-23(12-9-21)33-19-17-31-15-4-1-5-16-31/h2-3,6-13,20,30,32H,1,4-5,14-19H2/t30-/m0/s1
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n/an/a 6.30n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development LLC

Curated by ChEMBL


Assay Description
Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting

J Med Chem 52: 7544-69 (2009)


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


(Homo sapiens (Human))		BDBM50310372
PNG
((R)-8-Methoxy-5-[4-(2-piperidin-1-yl-ethoxy)-pheny...)
Show SMILES COc1ccc2C3=C([C@H](Oc2c1)c1ccc(OCCN2CCCCC2)cc1)c1ccc(O)cc1OCC3 |r,c:6|
Show InChI InChI=1S/C31H33NO5/c1-34-24-10-12-25-26-13-17-36-28-19-22(33)7-11-27(28)30(26)31(37-29(25)20-24)21-5-8-23(9-6-21)35-18-16-32-14-3-2-4-15-32/h5-12,19-20,31,33H,2-4,13-18H2,1H3/t31-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development LLC

Curated by ChEMBL


Assay Description
Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay

J Med Chem 52: 7544-69 (2009)


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


(Homo sapiens (Human))		BDBM50310376
PNG
((S)-5-[4-(2-Diethylamino-ethoxy)-phenyl]-8-fluoro-...)
Show SMILES CCN(CC)CCOc1ccc(cc1)[C@@H]1Oc2cc(F)ccc2C2=C1c1ccc(O)cc1OCC2 |r,c:25|
Show InChI InChI=1S/C29H30FNO4/c1-3-31(4-2)14-16-33-22-9-5-19(6-10-22)29-28-24(23-11-7-20(30)17-27(23)35-29)13-15-34-26-18-21(32)8-12-25(26)28/h5-12,17-18,29,32H,3-4,13-16H2,1-2H3/t29-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development LLC

Curated by ChEMBL


Assay Description
Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting

J Med Chem 52: 7544-69 (2009)


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


(Homo sapiens (Human))		BDBM50310381
PNG
((S)-5-[4-(2-Piperidin-1-yl-ethoxy)-phenyl]-11,12-d...)
Show SMILES Oc1ccc2C3=C([C@@H](Oc2c1)c1ccc(OCCN2CCCCC2)cc1)c1ccc(O)cc1OCC3 |r,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/t30-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development LLC

Curated by ChEMBL


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

J Med Chem 52: 7544-69 (2009)


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


(Homo sapiens (Human))		BDBM50187243
PNG
(17-ethinyl-3,17-estradiol | 17-ethinyl-3,17-oestra...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C |r|
Show InChI InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1
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n/an/a 8.10n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta

J Med Chem 49: 3056-9 (2006)


Article DOI: 10.1021/jm060353u
BindingDB Entry DOI: 10.7270/Q2G73D9H
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM19441
PNG
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
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n/an/a 8.20n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development LLC

Curated by ChEMBL


Assay Description
Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay

J Med Chem 52: 7544-69 (2009)


Article DOI: 10.1021/jm900146e
BindingDB Entry DOI: 10.7270/Q27D2V8M
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor beta


(Homo sapiens (Human))		BDBM19441
PNG
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
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n/an/a 8.20n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta

J Med Chem 49: 3056-9 (2006)


Article DOI: 10.1021/jm060353u
BindingDB Entry DOI: 10.7270/Q2G73D9H
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM50310405
PNG
((R)-5-{4-[2-(4-Methyl-piperazin-1-yl)-ethoxy]-phen...)
Show SMILES CN1CCN(CCOc2ccc(cc2)[C@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)CC1 |r,c:25|
Show InChI InChI=1S/C30H32N2O5/c1-31-11-13-32(14-12-31)15-17-35-23-6-2-20(3-7-23)30-29-25(24-8-4-22(34)19-28(24)37-30)10-16-36-27-18-21(33)5-9-26(27)29/h2-9,18-19,30,33-34H,10-17H2,1H3/t30-/m1/s1
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n/an/a 8.70n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development LLC

Curated by ChEMBL


Assay Description
Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting

J Med Chem 52: 7544-69 (2009)


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


(Homo sapiens (Human))		BDBM50310373
PNG
((S)-5-[4-(2-Pyrrolidin-1-yl-ethoxy)-phenyl]-11,12-...)
Show SMILES Oc1ccc2C3=C([C@@H](Oc2c1)c1ccc(OCCN2CCCC2)cc1)c1ccc(O)cc1OCC3 |r,c:5|
Show InChI InChI=1S/C29H29NO5/c31-20-6-10-25-26(17-20)34-15-11-24-23-9-5-21(32)18-27(23)35-29(28(24)25)19-3-7-22(8-4-19)33-16-14-30-12-1-2-13-30/h3-10,17-18,29,31-32H,1-2,11-16H2/t29-/m0/s1
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n/an/a 8.70n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development LLC

Curated by ChEMBL


Assay Description
Inhibition of fluormone ES2 binding to estrogen receptor beta after 1 hr by fluorescence polarization assay

J Med Chem 52: 7544-69 (2009)


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


(Homo sapiens (Human))		BDBM50310395
PNG
(5S-(-)-[4-(2-diethylaminoethoxy)phenyl]-11,12-dihy...)
Show SMILES CCN(CC)CCOc1ccc(cc1)[C@@H]1Oc2ccccc2C2=C1c1ccc(O)cc1OCC2 |r,c:24|
Show InChI InChI=1S/C29H31NO4/c1-3-30(4-2)16-18-32-22-12-9-20(10-13-22)29-28-24(23-7-5-6-8-26(23)34-29)15-17-33-27-19-21(31)11-14-25(27)28/h5-14,19,29,31H,3-4,15-18H2,1-2H3/t29-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development LLC

Curated by ChEMBL


Assay Description
Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting

J Med Chem 52: 7544-69 (2009)


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


(Homo sapiens (Human))		BDBM50310372
PNG
((R)-8-Methoxy-5-[4-(2-piperidin-1-yl-ethoxy)-pheny...)
Show SMILES COc1ccc2C3=C([C@H](Oc2c1)c1ccc(OCCN2CCCCC2)cc1)c1ccc(O)cc1OCC3 |r,c:6|
Show InChI InChI=1S/C31H33NO5/c1-34-24-10-12-25-26-13-17-36-28-19-22(33)7-11-27(28)30(26)31(37-29(25)20-24)21-5-8-23(9-6-21)35-18-16-32-14-3-2-4-15-32/h5-12,19-20,31,33H,2-4,13-18H2,1H3/t31-/m1/s1
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n/an/a 9n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development LLC

Curated by ChEMBL


Assay Description
Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting

J Med Chem 52: 7544-69 (2009)


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


(Homo sapiens (Human))		BDBM50310380
PNG
((R)-5-[4-(2-Pyrrolidin-1-yl-ethoxy)-phenyl]-11,12-...)
Show SMILES Oc1ccc2C3=C([C@H](Oc2c1)c1ccc(OCCN2CCCC2)cc1)c1ccc(O)cc1OCC3 |r,c:5|
Show InChI InChI=1S/C29H29NO5/c31-20-6-10-25-26(17-20)34-15-11-24-23-9-5-21(32)18-27(23)35-29(28(24)25)19-3-7-22(8-4-19)33-16-14-30-12-1-2-13-30/h3-10,17-18,29,31-32H,1-2,11-16H2/t29-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development LLC

Curated by ChEMBL


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

J Med Chem 52: 7544-69 (2009)


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


(Homo sapiens (Human))		BDBM50310374
PNG
((S)-5-[4-(2-Morpholin-4-yl-ethoxy)-phenyl]-11,12-d...)
Show SMILES Oc1ccc2C3=C([C@@H](Oc2c1)c1ccc(OCCN2CCOCC2)cc1)c1ccc(O)cc1OCC3 |r,c:5|
Show InChI InChI=1S/C29H29NO6/c31-20-4-8-25-26(17-20)35-13-9-24-23-7-3-21(32)18-27(23)36-29(28(24)25)19-1-5-22(6-2-19)34-16-12-30-10-14-33-15-11-30/h1-8,17-18,29,31-32H,9-16H2/t29-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development LLC

Curated by ChEMBL


Assay Description
Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting

J Med Chem 52: 7544-69 (2009)


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


(Homo sapiens (Human))		BDBM50310372
PNG
((R)-8-Methoxy-5-[4-(2-piperidin-1-yl-ethoxy)-pheny...)
Show SMILES COc1ccc2C3=C([C@H](Oc2c1)c1ccc(OCCN2CCCCC2)cc1)c1ccc(O)cc1OCC3 |r,c:6|
Show InChI InChI=1S/C31H33NO5/c1-34-24-10-12-25-26-13-17-36-28-19-22(33)7-11-27(28)30(26)31(37-29(25)20-24)21-5-8-23(9-6-21)35-18-16-32-14-3-2-4-15-32/h5-12,19-20,31,33H,2-4,13-18H2,1H3/t31-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development LLC

Curated by ChEMBL


Assay Description
Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine i...

J Med Chem 52: 7544-69 (2009)


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


(Homo sapiens (Human))		BDBM50310414
PNG
((R)-5-[4-(2-Piperidin-1-yl-ethoxy)-phenyl]-11,12-d...)
Show SMILES Oc1ccc2C3=C([C@H](Oc2c1)c1ccc(OCCN2CCCCC2)cc1)c1ccccc1OCC3 |r,c:5|
Show InChI InChI=1S/C30H31NO4/c32-22-10-13-24-25-14-18-34-27-7-3-2-6-26(27)29(25)30(35-28(24)20-22)21-8-11-23(12-9-21)33-19-17-31-15-4-1-5-16-31/h2-3,6-13,20,30,32H,1,4-5,14-19H2/t30-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development LLC

Curated by ChEMBL


Assay Description
Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine i...

J Med Chem 52: 7544-69 (2009)


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