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Compile Data Set for Download or QSAR

Found 541 hits of ki for UniProtKB: P03372   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Estrogen receptor


(Homo sapiens (Human))
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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0.0300n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Antagonistic activity against estrogen receptor alpha in presence of 0.1 nM estradiol


J Med Chem 48: 5989-6003 (2005)


Article DOI: 10.1021/jm050226i
BindingDB Entry DOI: 10.7270/Q2B857P7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM20608
PNG
(4-Hydroxytamoxifen | 4-Hydroxytamoxifen (9) | 4-[(...)
Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
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0.0400n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Antagonistic activity against estrogen receptor alpha in presence of 0.1 nM estradiol


J Med Chem 48: 5989-6003 (2005)


Article DOI: 10.1021/jm050226i
BindingDB Entry DOI: 10.7270/Q2B857P7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50212159
PNG
(2-(4-isopropylphenyl)-3-(4-(2-(piperidin-1-yl)etho...)
Show SMILES CC(C)c1ccc(cc1)-c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C30H33NO3S/c1-21(2)22-6-8-23(9-7-22)30-29(27-15-10-24(32)20-28(27)35-30)34-26-13-11-25(12-14-26)33-19-18-31-16-4-3-5-17-31/h6-15,20-21,32H,3-5,16-19H2,1-2H3
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0.0910n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from human recombinant ERalpha


Bioorg Med Chem Lett 17: 3544-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.044
BindingDB Entry DOI: 10.7270/Q2ZS2W6F
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50076331
PNG
(1-(hydroxymethyl)-12-(4-hydroxyphenyl)-1,12-dicarb...)
Show SMILES C[B]1234[B]567[B]89%10[B]%11%12%13[B]%14%15%16[B]15([B]2%141[B]%11%152=[C]311(CO)[B]8%122[B]4691)[C]7%10%13%16c1ccc(O)cc1
Show InChI InChI=1S/C10H11B10O2/c1-20-9(6-21)11-12(9)13(11)10(7-2-4-8(22)5-3-7)14(11,13)16(9,11,20)18(10,14,20)19(10,20)15(10,12,13)17(9,12,19)20/h2-5,21-22H,6H2,1H3
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0.100n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
In vitro inhibition of [6,7-3H]-17beta-estradiol binding to human estrogen receptor alpha


J Med Chem 42: 1501-4 (1999)


Article DOI: 10.1021/jm9900725
BindingDB Entry DOI: 10.7270/Q2H1316V
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50238727
PNG
(CHEMBL4065838)
Show SMILES OCCN(CCO)C(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1
Show InChI InChI=1S/C30H35NO4/c32-13-11-31(12-14-33)28(35)10-3-20-1-4-23(5-2-20)29(24-6-8-27(34)9-7-24)30-25-16-21-15-22(18-25)19-26(30)17-21/h1-10,21-22,25-26,32-34H,11-19H2/b10-3+,30-29-
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0.130n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting


J Med Chem 60: 6321-6336 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50133070
PNG
(CHEMBL335465 | [1,1';2',1'']Terphenyl-4'-carbaldeh...)
Show SMILES O=NCc1ccc(-c2ccccc2)c(c1)-c1ccccc1
Show InChI InChI=1S/C19H15NO/c21-20-14-15-11-12-18(16-7-3-1-4-8-16)19(13-15)17-9-5-2-6-10-17/h1-13H,14H2
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0.150n/an/an/an/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Relative binding affinity for human estrogen receptor alpha compared to [3H]-estradiol


J Med Chem 46: 4032-42 (2003)


Article DOI: 10.1021/jm0308390
BindingDB Entry DOI: 10.7270/Q27W6BKS
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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0.160n/an/an/an/an/an/an/an/a



Instituto Politécnico Nacional 2508

Curated by ChEMBL


Assay Description
Displacement of [2,4,6,7-3H]estradiol from human ERalpha expressed in HeLa cells after 18 hrs by liquid scintillation counting


Bioorg Med Chem 18: 5593-601 (2010)


Article DOI: 10.1016/j.bmc.2010.06.039
BindingDB Entry DOI: 10.7270/Q2NG4QT9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50212148
PNG
(6-(3-fluorophenyl)-5-(4-(2-(piperidin-1-yl)ethoxy)...)
Show SMILES Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(ccc2c1)-c1cccc(F)c1
Show InChI InChI=1S/C29H28FNO3/c30-23-6-4-5-21(19-23)27-13-7-22-20-24(32)8-14-28(22)29(27)34-26-11-9-25(10-12-26)33-18-17-31-15-2-1-3-16-31/h4-14,19-20,32H,1-3,15-18H2
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0.180n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from human recombinant ERalpha


Bioorg Med Chem Lett 17: 3544-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.044
BindingDB Entry DOI: 10.7270/Q2ZS2W6F
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50238724
PNG
(CHEMBL4060067)
Show SMILES OCCNC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1
Show InChI InChI=1S/C28H31NO3/c30-12-11-29-26(32)10-3-18-1-4-21(5-2-18)27(22-6-8-25(31)9-7-22)28-23-14-19-13-20(16-23)17-24(28)15-19/h1-10,19-20,23-24,30-31H,11-17H2,(H,29,32)/b10-3+,28-27-
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0.180n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting


J Med Chem 60: 6321-6336 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50212157
PNG
(6-(3,4-difluorophenyl)-5-(4-(2-(piperidin-1-yl)eth...)
Show SMILES Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(ccc2c1)-c1ccc(F)c(F)c1
Show InChI InChI=1S/C29H27F2NO3/c30-27-13-5-21(19-28(27)31)25-11-4-20-18-22(33)6-12-26(20)29(25)35-24-9-7-23(8-10-24)34-17-16-32-14-2-1-3-15-32/h4-13,18-19,33H,1-3,14-17H2
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0.200n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from human recombinant ERalpha


Bioorg Med Chem Lett 17: 3544-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.044
BindingDB Entry DOI: 10.7270/Q2ZS2W6F
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM19964
PNG
(6-(4-hydroxyphenyl)-5-({4-[2-(piperidin-1-yl)ethox...)
Show SMILES Oc1ccc(cc1)-c1ccc2cc(O)ccc2c1Cc1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C30H31NO3/c32-25-9-6-23(7-10-25)28-14-8-24-21-26(33)11-15-29(24)30(28)20-22-4-12-27(13-5-22)34-19-18-31-16-2-1-3-17-31/h4-15,21,32-33H,1-3,16-20H2
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0.200 -13.1n/an/a 1.14n/an/a7.522



Eli Lilly and Company



Assay Description
The binding affinities were determined by a competitive radiometric binding assay using [3H]estradiol as tracer. The Kd for 3H-estradiol was determin...


J Med Chem 48: 6772-5 (2005)


Article DOI: 10.1021/jm050723z
BindingDB Entry DOI: 10.7270/Q2RR1WHW
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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US Patent
0.210 -13.2n/an/an/an/an/a7.525



Pantarhei Bioscience B.V.

US Patent


Assay Description
The method employed was adapted from the scientific literature and described in detail by Osbourn et al. (1993, Biochemistry, 32, 6229-6236). Recombi...


US Patent US9034854 (2015)


BindingDB Entry DOI: 10.7270/Q2W66JJT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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0.210n/an/an/an/an/an/a7.5n/a



Donesta Bioscience B.V.

US Patent


Assay Description
The method employed was adapted from the scientific literature and described in detail by Osbourn et al. (1993, Biochemistry, 32, 6229-6236). Recombi...


US Patent US9561238 (2017)


BindingDB Entry DOI: 10.7270/Q2B56MR1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50212149
PNG
(6-(3-hydroxyphenyl)-5-(4-(2-(piperidin-1-yl)ethoxy...)
Show SMILES Oc1cccc(c1)-c1ccc2cc(O)ccc2c1Oc1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C29H29NO4/c31-23-6-4-5-21(19-23)27-13-7-22-20-24(32)8-14-28(22)29(27)34-26-11-9-25(10-12-26)33-18-17-30-15-2-1-3-16-30/h4-14,19-20,31-32H,1-3,15-18H2
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0.210n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from human recombinant ERalpha


Bioorg Med Chem Lett 17: 3544-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.044
BindingDB Entry DOI: 10.7270/Q2ZS2W6F
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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0.210 -13.2n/an/an/an/an/a7.525



Pantarhei Bioscience B.V.

US Patent


Assay Description
The method employed was adapted from the scientific literature and described in detail by Osboum et al. (1993, Biochemistry, 32, 6229-6236). Recombin...


US Patent US9040509 (2015)


BindingDB Entry DOI: 10.7270/Q2Z036WK
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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0.220n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Ability to displace [3H]-17-beta-estradiol from Estrogen receptor alpha by scintillation proximity assay.


Bioorg Med Chem Lett 11: 1939-42 (2001)


Article DOI: 10.1016/s0960-894x(01)00321-3
BindingDB Entry DOI: 10.7270/Q2ZK5FZ0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM158504
PNG
(US9034854, EE | US9040509, EE | US9561238, EE)
Show SMILES CC12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C
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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0.230 -13.1n/an/an/an/an/a7.525



Pantarhei Bioscience B.V.

US Patent


Assay Description
The method employed was adapted from the scientific literature and described in detail by Osbourn et al. (1993, Biochemistry, 32, 6229-6236). Recombi...


US Patent US9034854 (2015)


BindingDB Entry DOI: 10.7270/Q2W66JJT
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM158504
PNG
(US9034854, EE | US9040509, EE | US9561238, EE)
Show SMILES CC12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C
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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0.230n/an/an/an/an/an/a7.5n/a



Donesta Bioscience B.V.

US Patent


Assay Description
The method employed was adapted from the scientific literature and described in detail by Osbourn et al. (1993, Biochemistry, 32, 6229-6236). Recombi...


US Patent US9561238 (2017)


BindingDB Entry DOI: 10.7270/Q2B56MR1
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM158504
PNG
(US9034854, EE | US9040509, EE | US9561238, EE)
Show SMILES CC12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C
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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0.230 -13.1n/an/an/an/an/a7.525



Pantarhei Bioscience B.V.

US Patent


Assay Description
The method employed was adapted from the scientific literature and described in detail by Osboum et al. (1993, Biochemistry, 32, 6229-6236). Recombin...


US Patent US9040509 (2015)


BindingDB Entry DOI: 10.7270/Q2Z036WK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM19967
PNG
(6-(4-fluorophenyl)-5-{4-[2-(piperidin-1-yl)ethoxy]...)
Show SMILES Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(ccc2c1)-c1ccc(F)cc1
Show InChI InChI=1S/C29H28FNO3/c30-23-7-4-21(5-8-23)27-14-6-22-20-24(32)9-15-28(22)29(27)34-26-12-10-25(11-13-26)33-19-18-31-16-2-1-3-17-31/h4-15,20,32H,1-3,16-19H2
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0.240n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from human recombinant ERalpha


Bioorg Med Chem Lett 17: 3544-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.044
BindingDB Entry DOI: 10.7270/Q2ZS2W6F
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50212160
PNG
(3-(6-hydroxy-1-(4-(2-(piperidin-1-yl)ethoxy)phenox...)
Show SMILES Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(ccc2c1)-c1cccc(c1)C#N
Show InChI InChI=1S/C30H28N2O3/c31-21-22-5-4-6-23(19-22)28-13-7-24-20-25(33)8-14-29(24)30(28)35-27-11-9-26(10-12-27)34-18-17-32-15-2-1-3-16-32/h4-14,19-20,33H,1-3,15-18H2
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0.240n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from human recombinant ERalpha


Bioorg Med Chem Lett 17: 3544-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.044
BindingDB Entry DOI: 10.7270/Q2ZS2W6F
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM19967
PNG
(6-(4-fluorophenyl)-5-{4-[2-(piperidin-1-yl)ethoxy]...)
Show SMILES Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(ccc2c1)-c1ccc(F)cc1
Show InChI InChI=1S/C29H28FNO3/c30-23-7-4-21(5-8-23)27-14-6-22-20-24(32)9-15-28(22)29(27)34-26-12-10-25(11-13-26)33-19-18-31-16-2-1-3-17-31/h4-15,20,32H,1-3,16-19H2
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0.25 -13.0n/an/a 3.18n/an/a7.522



Eli Lilly and Company



Assay Description
The binding affinities were determined by a competitive radiometric binding assay using [3H]estradiol as tracer. The Kd for 3H-estradiol was determin...


J Med Chem 48: 6772-5 (2005)


Article DOI: 10.1021/jm050723z
BindingDB Entry DOI: 10.7270/Q2RR1WHW
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50055569
PNG
(CHEMBL46937 | [2-(4-Butyl-phenyl)-6-hydroxy-benzo[...)
Show SMILES CCCCc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C32H35NO3S/c1-2-3-7-23-8-10-25(11-9-23)32-30(28-17-14-26(34)22-29(28)37-32)31(35)24-12-15-27(16-13-24)36-21-20-33-18-5-4-6-19-33/h8-17,22,34H,2-7,18-21H2,1H3
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0.25n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from ERalpha after 4 hrs by scintillation counting


ACS Med Chem Lett 3: 207-210 (2012)


Article DOI: 10.1021/ml2002532
BindingDB Entry DOI: 10.7270/Q23F4QP6
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50055569
PNG
(CHEMBL46937 | [2-(4-Butyl-phenyl)-6-hydroxy-benzo[...)
Show SMILES CCCCc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C32H35NO3S/c1-2-3-7-23-8-10-25(11-9-23)32-30(28-17-14-26(34)22-29(28)37-32)31(35)24-12-15-27(16-13-24)36-21-20-33-18-5-4-6-19-33/h8-17,22,34H,2-7,18-21H2,1H3
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0.25n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha ligand binding domain


ACS Med Chem Lett 3: 207-210 (2012)


Article DOI: 10.1021/ml2002532
BindingDB Entry DOI: 10.7270/Q23F4QP6
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM20608
PNG
(4-Hydroxytamoxifen | 4-Hydroxytamoxifen (9) | 4-[(...)
Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
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0.25n/an/an/an/an/an/an/an/a



SignalGene Inc.

Curated by ChEMBL


Assay Description
In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor alpha


J Med Chem 46: 1408-18 (2003)


Article DOI: 10.1021/jm020536q
BindingDB Entry DOI: 10.7270/Q20R9Q5J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50238716
PNG
(CHEMBL4079530)
Show SMILES NC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1
Show InChI InChI=1S/C26H27NO2/c27-24(29)10-3-16-1-4-19(5-2-16)25(20-6-8-23(28)9-7-20)26-21-12-17-11-18(14-21)15-22(26)13-17/h1-10,17-18,21-22,28H,11-15H2,(H2,27,29)/b10-3+,26-25-
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0.270n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting


J Med Chem 60: 6321-6336 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50102902
PNG
(5-[4-(2-Piperidin-1-yl-ethoxy)-phenyl]-5,6-dihydro...)
Show SMILES Oc1ccc-2c(CN(c3ccc(OCCN4CCCCC4)cc3)c3c-2ccc2cc(O)ccc32)c1
Show InChI InChI=1S/C30H30N2O3/c33-24-8-13-28-21(18-24)4-11-29-27-12-7-25(34)19-22(27)20-32(30(28)29)23-5-9-26(10-6-23)35-17-16-31-14-2-1-3-15-31/h4-13,18-19,33-34H,1-3,14-17,20H2
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0.280n/an/an/an/an/an/an/an/a



The Feinberg School of Medicine of Northwestern University

Curated by ChEMBL


Assay Description
Binding affinity for Estrogen receptor alpha


J Med Chem 46: 1081-111 (2003)


Article DOI: 10.1021/jm020450x
BindingDB Entry DOI: 10.7270/Q2ZS2VVJ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50181362
PNG
((R)-(+)-7,9-difluoro-5-[4-(2-piperidin-1-ylethoxy)...)
Show SMILES Oc1ccc2c3[C@H](Oc4c(F)cc(F)cc4-c3ccc2c1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C30H27F2NO3/c31-21-17-26-25-10-6-20-16-22(34)7-11-24(20)28(25)29(36-30(26)27(32)18-21)19-4-8-23(9-5-19)35-15-14-33-12-2-1-3-13-33/h4-11,16-18,29,34H,1-3,12-15H2/t29-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Displacement of [3H]17beta-estradiol from ERalpha


J Med Chem 49: 843-6 (2006)


Article DOI: 10.1021/jm0509795
BindingDB Entry DOI: 10.7270/Q20R9Q60
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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0.300n/an/an/an/an/an/an/an/a



University of New Mexico Health Sciences Center

Curated by ChEMBL


Assay Description
Displacement of E2-Alexa633 from GFP-tagged ERalpha expressed in COS7 cells by FACS


Nat Chem Biol 2: 207-12 (2006)


Article DOI: 10.1038/nchembio775
BindingDB Entry DOI: 10.7270/Q2ZK5GV2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50212147
PNG
(6-(4-hydroxyphenyl)-5-(4-(2-(piperidin-1-yl)ethoxy...)
Show SMILES Oc1ccc(cc1)-c1ccc2cc(O)ccc2c1Oc1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C29H29NO4/c31-23-7-4-21(5-8-23)27-14-6-22-20-24(32)9-15-28(22)29(27)34-26-12-10-25(11-13-26)33-19-18-30-16-2-1-3-17-30/h4-15,20,31-32H,1-3,16-19H2
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0.320n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from human recombinant ERalpha


Bioorg Med Chem Lett 17: 3544-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.044
BindingDB Entry DOI: 10.7270/Q2ZS2W6F
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50238726
PNG
(CHEMBL4083780)
Show SMILES NCCCCNC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1
Show InChI InChI=1S/C30H36N2O2/c31-13-1-2-14-32-28(34)12-5-20-3-6-23(7-4-20)29(24-8-10-27(33)11-9-24)30-25-16-21-15-22(18-25)19-26(30)17-21/h3-12,21-22,25-26,33H,1-2,13-19,31H2,(H,32,34)/b12-5+,30-29-
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0.320n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting


J Med Chem 60: 6321-6336 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM19977
PNG
((2R,6S,7R)-7-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0...)
Show SMILES Oc1ccc(cc1)[C@@H]1Oc2cccc(O)c2[C@@H]2CCC[C@H]12
Show InChI InChI=1/C18H18O3/c19-12-9-7-11(8-10-12)18-14-4-1-3-13(14)17-15(20)5-2-6-16(17)21-18/h2,5-10,13-14,18-20H,1,3-4H2/t13-,14+,18+/s2
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0.350 -12.8n/an/an/an/an/a7.522



Eli Lilly and Company



Assay Description
The binding affinities were determined by a competitive radiometric binding assay using [3H]estradiol as tracer. The Kd for 3H-estradiol was determin...


Bioorg Med Chem Lett 17: 3570-4 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.051
BindingDB Entry DOI: 10.7270/Q2H70D30
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50238743
PNG
(CHEMBL4070669)
Show SMILES CN(C)CCNC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1
Show InChI InChI=1S/C30H36N2O2/c1-32(2)14-13-31-28(34)12-5-20-3-6-23(7-4-20)29(24-8-10-27(33)11-9-24)30-25-16-21-15-22(18-25)19-26(30)17-21/h3-12,21-22,25-26,33H,13-19H2,1-2H3,(H,31,34)/b12-5+,30-29-
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0.350n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting


J Med Chem 60: 6321-6336 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50238720
PNG
(CHEMBL4102857)
Show SMILES OCCCCNC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1
Show InChI InChI=1S/C30H35NO3/c32-14-2-1-13-31-28(34)12-5-20-3-6-23(7-4-20)29(24-8-10-27(33)11-9-24)30-25-16-21-15-22(18-25)19-26(30)17-21/h3-12,21-22,25-26,32-33H,1-2,13-19H2,(H,31,34)/b12-5+,30-29-
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0.360n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting


J Med Chem 60: 6321-6336 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50104326
PNG
(4-{3-(4-hydroxy-phenyl)-4-ethyl-5-[4-(2-piperidin-...)
Show SMILES CCc1c(oc(c1-c1ccc(O)cc1)-c1ccc(O)cc1)-c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C31H33NO4/c1-2-28-29(22-6-12-25(33)13-7-22)31(24-8-14-26(34)15-9-24)36-30(28)23-10-16-27(17-11-23)35-21-20-32-18-4-3-5-19-32/h6-17,33-34H,2-5,18-21H2,1H3
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0.360n/an/an/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Displacement of [3H]-estradiol from Estrogen receptor alpha


Bioorg Med Chem Lett 11: 2521-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00488-7
BindingDB Entry DOI: 10.7270/Q2PV6JNV
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50238739
PNG
(CHEMBL4079644)
Show SMILES OCCOC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1
Show InChI InChI=1S/C28H30O4/c29-11-12-32-26(31)10-3-18-1-4-21(5-2-18)27(22-6-8-25(30)9-7-22)28-23-14-19-13-20(16-23)17-24(28)15-19/h1-10,19-20,23-24,29-30H,11-17H2/b10-3+,28-27-
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0.370n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition constant was evaluated against Histamine N-methyl-transferase


J Med Chem 60: 6321-6336 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7
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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0.370 -12.7n/an/a 4.32n/an/a7.522



Eli Lilly and Company



Assay Description
The binding affinities were determined by a competitive radiometric binding assay using [3H]estradiol as tracer. The Kd for 3H-estradiol was determin...


J Med Chem 48: 6772-5 (2005)


Article DOI: 10.1021/jm050723z
BindingDB Entry DOI: 10.7270/Q2RR1WHW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50238742
PNG
(CHEMBL4062045)
Show SMILES NCCCNC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1
Show InChI InChI=1S/C29H34N2O2/c30-12-1-13-31-27(33)11-4-19-2-5-22(6-3-19)28(23-7-9-26(32)10-8-23)29-24-15-20-14-21(17-24)18-25(29)16-20/h2-11,20-21,24-25,32H,1,12-18,30H2,(H,31,33)/b11-4+,29-28-
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0.370n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting


J Med Chem 60: 6321-6336 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50090462
PNG
(CHEMBL3581693)
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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0.370n/an/an/an/an/an/an/an/a



University of Illinois College of Pharmacy

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length recombinant human ESR1 expressed in insect cells by radiometric assay


J Med Chem 60: 1325-1342 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01355
BindingDB Entry DOI: 10.7270/Q29P33WB
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50238733
PNG
(CHEMBL4099302)
Show SMILES CN(CCO)C(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1
Show InChI InChI=1S/C29H33NO3/c1-30(12-13-31)27(33)11-4-19-2-5-22(6-3-19)28(23-7-9-26(32)10-8-23)29-24-15-20-14-21(17-24)18-25(29)16-20/h2-11,20-21,24-25,31-32H,12-18H2,1H3/b11-4+,29-28-
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0.370n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting


J Med Chem 60: 6321-6336 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7
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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0.370n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from ERalpha after 4 hrs by scintillation counting


ACS Med Chem Lett 3: 207-210 (2012)


Article DOI: 10.1021/ml2002532
BindingDB Entry DOI: 10.7270/Q23F4QP6
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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0.380n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha ligand binding domain


ACS Med Chem Lett 3: 207-210 (2012)


Article DOI: 10.1021/ml2002532
BindingDB Entry DOI: 10.7270/Q23F4QP6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50238717
PNG
(CHEMBL4097562)
Show SMILES CCCNS(=O)(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1
Show InChI InChI=1S/C28H33NO3S/c1-2-12-29-33(31,32)13-11-19-3-5-22(6-4-19)27(23-7-9-26(30)10-8-23)28-24-15-20-14-21(17-24)18-25(28)16-20/h3-11,13,20-21,24-25,29-30H,2,12,14-18H2,1H3/b13-11+,28-27-
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0.380n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting


J Med Chem 60: 6321-6336 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM20608
PNG
(4-Hydroxytamoxifen | 4-Hydroxytamoxifen (9) | 4-[(...)
Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
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0.390n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from ERalpha after 4 hrs by scintillation counting


ACS Med Chem Lett 3: 207-210 (2012)


Article DOI: 10.1021/ml2002532
BindingDB Entry DOI: 10.7270/Q23F4QP6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50238737
PNG
(CHEMBL4083658)
Show SMILES OC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1
Show InChI InChI=1S/C26H26O3/c27-23-8-6-20(7-9-23)25(19-4-1-16(2-5-19)3-10-24(28)29)26-21-12-17-11-18(14-21)15-22(26)13-17/h1-10,17-18,21-22,27H,11-15H2,(H,28,29)/b10-3+,26-25-
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0.400n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting


J Med Chem 60: 6321-6336 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50212153
PNG
(4-(6-hydroxy-1-(4-(2-(piperidin-1-yl)ethoxy)phenox...)
Show SMILES CN(C)S(=O)(=O)c1ccc(cc1)-c1ccc2cc(O)ccc2c1Oc1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C31H34N2O5S/c1-32(2)39(35,36)28-14-6-23(7-15-28)29-16-8-24-22-25(34)9-17-30(24)31(29)38-27-12-10-26(11-13-27)37-21-20-33-18-4-3-5-19-33/h6-17,22,34H,3-5,18-21H2,1-2H3
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0.400n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from human recombinant ERalpha


Bioorg Med Chem Lett 17: 3544-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.044
BindingDB Entry DOI: 10.7270/Q2ZS2W6F
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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0.400n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Binding affinity for estrogen receptor alpha


Bioorg Med Chem Lett 13: 1907-10 (2003)


Article DOI: 10.1016/s0960-894x(03)00306-8
BindingDB Entry DOI: 10.7270/Q2K35T16
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50076330
PNG
(1-(4-hydroxyphenyl)-1,12-dicarba-closo-dodecaboran...)
Show SMILES C[B]1234[B]567[B]89%10[B]55%11[B]88%12[B]%13%14%15[B]11([B]2%132[B]365[C]%118%142c2ccc(O)cc2)[B]9%12%15=[C]47%101
Show InChI InChI=1S/C9H8B10O/c1-19-8-10-11(8)13(8,19)16(11)9(6-2-4-7(20)5-3-6)14(10,11,16)15(9,10)12(8,10,19)17(9,15,19)18(9,13,16)19/h2-5,20H,1H3
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0.400n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
In vitro inhibition of [6,7-3H]-17beta-estradiol binding to human estrogen receptor alpha


J Med Chem 42: 1501-4 (1999)


Article DOI: 10.1021/jm9900725
BindingDB Entry DOI: 10.7270/Q2H1316V
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50238738
PNG
(CHEMBL4060817)
Show SMILES COC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1
Show InChI InChI=1S/C27H28O3/c1-30-25(29)11-4-17-2-5-20(6-3-17)26(21-7-9-24(28)10-8-21)27-22-13-18-12-19(15-22)16-23(27)14-18/h2-11,18-19,22-23,28H,12-16H2,1H3/b11-4+,27-26-
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0.430n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting


J Med Chem 60: 6321-6336 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50238740
PNG
(CHEMBL4078577)
Show SMILES OCCCNC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1
Show InChI InChI=1S/C29H33NO3/c31-13-1-12-30-27(33)11-4-19-2-5-22(6-3-19)28(23-7-9-26(32)10-8-23)29-24-15-20-14-21(17-24)18-25(29)16-20/h2-11,20-21,24-25,31-32H,1,12-18H2,(H,30,33)/b11-4+,29-28-
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0.430n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting


J Med Chem 60: 6321-6336 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7
More data for this
Ligand-Target Pair
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