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Compile Data Set for Download or QSAR

Found 438 hits with Last Name = 'morgan' and Initial = 'jd'   
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))
BDBM50174926
PNG
((S)-(6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen...)
Show SMILES C[C@@H](COc1ccc(cc1)C(=O)c1c(sc2cc(O)ccc12)-c1ccc(O)cc1)N1CCCC1
Show InChI InChI=1S/C28H27NO4S/c1-18(29-14-2-3-15-29)17-33-23-11-6-19(7-12-23)27(32)26-24-13-10-22(31)16-25(24)34-28(26)20-4-8-21(30)9-5-20/h4-13,16,18,30-31H,2-3,14-15,17H2,1H3/t18-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of binding to recombinant human ERalpha by scintillation proximity assay


Bioorg Med Chem Lett 15: 5124-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.084
BindingDB Entry DOI: 10.7270/Q2BZ65MS
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50162799
PNG
((2R,3R,4S)-2-[4-(2-Azepan-1-yl-ethoxy)-phenyl]-5-f...)
Show SMILES C[C@H]1[C@@H]([C@@H](Oc2ccc(O)c(F)c12)c1ccc(OCCN2CCCCCC2)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C30H34FNO4/c1-20-27(21-6-10-23(33)11-7-21)30(36-26-15-14-25(34)29(31)28(20)26)22-8-12-24(13-9-22)35-19-18-32-16-4-2-3-5-17-32/h6-15,20,27,30,33-34H,2-5,16-19H2,1H3/t20-,27+,30-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor alpha


Bioorg Med Chem Lett 15: 1675-81 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.046
BindingDB Entry DOI: 10.7270/Q2S46RFB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50157151
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-(4-{2-[3-((R)-isopr...)
Show SMILES CC(C)[C@H]1CCN(CCOc2ccc(cc2)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)C1
Show InChI InChI=1S/C29H33NO4S/c1-19(2)22-13-14-30(18-22)15-16-33-25-10-5-20(6-11-25)28-29(21-3-7-23(31)8-4-21)35-27-17-24(32)9-12-26(27)34-28/h3-12,17,19,22,28-29,31-32H,13-16,18H2,1-2H3/t22-,28-,29+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50149491
PNG
((2S,3R)-2-{4-[(3aS,6aR)-2-(Hexahydro-cyclopenta[c]...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2C[C@@H]3CCC[C@@H]3C2)cc1
Show InChI InChI=1S/C29H31NO4S/c31-23-8-4-20(5-9-23)29-28(34-26-13-10-24(32)16-27(26)35-29)19-6-11-25(12-7-19)33-15-14-30-17-21-2-1-3-22(21)18-30/h4-13,16,21-22,28-29,31-32H,1-3,14-15,17-18H2/t21-,22+,28-,29+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding potency for human ER alpha


Bioorg Med Chem Lett 14: 3861-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.074
BindingDB Entry DOI: 10.7270/Q2C24VW7
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50157161
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-(4-{2-[3-((S)-isopr...)
Show SMILES CC(C)[C@@H]1CCN(CCOc2ccc(cc2)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)C1
Show InChI InChI=1S/C29H33NO4S/c1-19(2)22-13-14-30(18-22)15-16-33-25-10-5-20(6-11-25)28-29(21-3-7-23(31)8-4-21)35-27-17-24(32)9-12-26(27)34-28/h3-12,17,19,22,28-29,31-32H,13-16,18H2,1-2H3/t22-,28+,29-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50174924
PNG
((S)-1-(4-(2-(pyrrolidin-1-yl)propoxy)benzyl)-2-(4-...)
Show SMILES C[C@@H](COc1ccc(Cn2c(c(C)c3cc(O)ccc23)-c2ccc(O)cc2)cc1)N1CCCC1
Show InChI InChI=1S/C29H32N2O3/c1-20(30-15-3-4-16-30)19-34-26-12-5-22(6-13-26)18-31-28-14-11-25(33)17-27(28)21(2)29(31)23-7-9-24(32)10-8-23/h5-14,17,20,32-33H,3-4,15-16,18-19H2,1-2H3/t20-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of binding to recombinant human ERalpha by scintillation proximity assay


Bioorg Med Chem Lett 15: 5124-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.084
BindingDB Entry DOI: 10.7270/Q2BZ65MS
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50157160
PNG
((2S,3R)-2-(4-{2-[(3S,4S)-3,4-DIMETHYLPYRROLIDIN-1-...)
Show SMILES C[C@@H]1CN(CCOc2ccc(cc2)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)C[C@H]1C
Show InChI InChI=1S/C28H31NO4S/c1-18-16-29(17-19(18)2)13-14-32-24-10-5-20(6-11-24)27-28(21-3-7-22(30)8-4-21)34-26-15-23(31)9-12-25(26)33-27/h3-12,15,18-19,27-28,30-31H,13-14,16-17H2,1-2H3/t18-,19-,27+,28-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50149496
PNG
((2S,3R)-2-{4-[2-(2-Aza-spiro[3.3]hept-2-yl)-ethoxy...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CC3(CCC3)C2)cc1
Show InChI InChI=1S/C28H29NO4S/c30-21-6-2-20(3-7-21)27-26(33-24-11-8-22(31)16-25(24)34-27)19-4-9-23(10-5-19)32-15-14-29-17-28(18-29)12-1-13-28/h2-11,16,26-27,30-31H,1,12-15,17-18H2/t26-,27+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding potency for human ER alpha


Bioorg Med Chem Lett 14: 3861-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.074
BindingDB Entry DOI: 10.7270/Q2C24VW7
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50149488
PNG
((2S,3R)-2-{4-[(R)-2-(2-Aza-bicyclo[3.1.0]hex-2-yl)...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CC[C@@H]3C[C@H]23)cc1
Show InChI InChI=1S/C27H27NO4S/c29-20-5-1-18(2-6-20)27-26(32-24-10-7-21(30)16-25(24)33-27)17-3-8-22(9-4-17)31-14-13-28-12-11-19-15-23(19)28/h1-10,16,19,23,26-27,29-30H,11-15H2/t19-,23+,26+,27-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding potency for human ER alpha


Bioorg Med Chem Lett 14: 3861-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.074
BindingDB Entry DOI: 10.7270/Q2C24VW7
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50174922
PNG
((5R,6S)-5-(4-(2-((R)-3-methylpyrrolidin-1-yl)ethox...)
Show SMILES C[C@@H]1CCN(CCOc2ccc(cc2)[C@H]2[C@H](CCc3cc(O)ccc23)c2ccccc2)C1
Show InChI InChI=1S/C29H33NO2/c1-21-15-16-30(20-21)17-18-32-26-11-7-23(8-12-26)29-27(22-5-3-2-4-6-22)13-9-24-19-25(31)10-14-28(24)29/h2-8,10-12,14,19,21,27,29,31H,9,13,15-18,20H2,1H3/t21-,27-,29+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of binding to recombinant human ERalpha by scintillation proximity assay


Bioorg Med Chem Lett 15: 5124-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.084
BindingDB Entry DOI: 10.7270/Q2BZ65MS
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50157155
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-[4-((R)-3-methyl-2-...)
Show SMILES CC(C)[C@H](COc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2S[C@@H]1c1ccc(O)cc1)N1CCCC1
Show InChI InChI=1S/C29H33NO4S/c1-19(2)25(30-15-3-4-16-30)18-33-24-12-7-20(8-13-24)28-29(21-5-9-22(31)10-6-21)35-27-17-23(32)11-14-26(27)34-28/h5-14,17,19,25,28-29,31-32H,3-4,15-16,18H2,1-2H3/t25-,28-,29+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50157166
PNG
((2S,3R)-2-(4-{2-[(3R,4R)-3,4-DIMETHYLPYRROLIDIN-1-...)
Show SMILES C[C@H]1CN(CCOc2ccc(cc2)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)C[C@@H]1C
Show InChI InChI=1S/C28H31NO4S/c1-18-16-29(17-19(18)2)13-14-32-24-10-5-20(6-11-24)27-28(21-3-7-22(30)8-4-21)34-26-15-23(31)9-12-25(26)33-27/h3-12,15,18-19,27-28,30-31H,13-14,16-17H2,1-2H3/t18-,19-,27-,28+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50162804
PNG
((2R,3R,4S)-5-Fluoro-3-(4-hydroxy-phenyl)-4-methyl-...)
Show SMILES C[C@@H](COc1ccc(cc1)[C@@H]1Oc2ccc(O)c(F)c2[C@@H](C)[C@@H]1c1ccc(O)cc1)N1CCCC1
Show InChI InChI=1S/C29H32FNO4/c1-18(31-15-3-4-16-31)17-34-23-11-7-21(8-12-23)29-26(20-5-9-22(32)10-6-20)19(2)27-25(35-29)14-13-24(33)28(27)30/h5-14,18-19,26,29,32-33H,3-4,15-17H2,1-2H3/t18-,19-,26+,29-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor alpha


Bioorg Med Chem Lett 15: 1675-81 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.046
BindingDB Entry DOI: 10.7270/Q2S46RFB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50149508
PNG
((2S,3R)-2-{4-[2-((R)-3-Fluoro-pyrrolidin-1-yl)-eth...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CC[C@@H](F)C2)cc1
Show InChI InChI=1S/C26H26FNO4S/c27-19-11-12-28(16-19)13-14-31-22-8-3-17(4-9-22)25-26(18-1-5-20(29)6-2-18)33-24-15-21(30)7-10-23(24)32-25/h1-10,15,19,25-26,29-30H,11-14,16H2/t19-,25+,26-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding potency for human ER alpha


Bioorg Med Chem Lett 14: 3865-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.073
BindingDB Entry DOI: 10.7270/Q279444V
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50174927
PNG
((R)-1-(4-(2-(3-methylpyrrolidin-1-yl)ethoxy)benzyl...)
Show SMILES C[C@@H]1CCN(CCOc2ccc(Cn3c(c(C)c4cc(O)ccc34)-c3ccc(O)cc3)cc2)C1
Show InChI InChI=1S/C29H32N2O3/c1-20-13-14-30(18-20)15-16-34-26-10-3-22(4-11-26)19-31-28-12-9-25(33)17-27(28)21(2)29(31)23-5-7-24(32)8-6-23/h3-12,17,20,32-33H,13-16,18-19H2,1-2H3/t20-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of binding to recombinant human ERalpha by scintillation proximity assay


Bioorg Med Chem Lett 15: 5124-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.084
BindingDB Entry DOI: 10.7270/Q2BZ65MS
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50157143
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-[4-((S)-2-pyrrolidi...)
Show SMILES CC[C@@H](COc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2S[C@@H]1c1ccc(O)cc1)N1CCCC1
Show InChI InChI=1S/C28H31NO4S/c1-2-21(29-15-3-4-16-29)18-32-24-12-7-19(8-13-24)27-28(20-5-9-22(30)10-6-20)34-26-17-23(31)11-14-25(26)33-27/h5-14,17,21,27-28,30-31H,2-4,15-16,18H2,1H3/t21-,27-,28+/m0/s1
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Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50174925
PNG
((R)-(6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen...)
Show SMILES C[C@@H]1CCN(CCOc2ccc(cc2)C(=O)c2c(sc3cc(O)ccc23)-c2ccc(O)cc2)C1
Show InChI InChI=1S/C28H27NO4S/c1-18-12-13-29(17-18)14-15-33-23-9-4-19(5-10-23)27(32)26-24-11-8-22(31)16-25(24)34-28(26)20-2-6-21(30)7-3-20/h2-11,16,18,30-31H,12-15,17H2,1H3/t18-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of binding to recombinant human ERalpha by scintillation proximity assay


Bioorg Med Chem Lett 15: 5124-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.084
BindingDB Entry DOI: 10.7270/Q2BZ65MS
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50099585
PNG
(1-(4-(2-(azepan-1-yl)ethoxy)benzyl)-2-(4-hydroxyph...)
Show SMILES Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12
Show InChI InChI=1S/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of binding to recombinant human ERalpha by scintillation proximity assay


Bioorg Med Chem Lett 15: 5124-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.084
BindingDB Entry DOI: 10.7270/Q2BZ65MS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50174922
PNG
((5R,6S)-5-(4-(2-((R)-3-methylpyrrolidin-1-yl)ethox...)
Show SMILES C[C@@H]1CCN(CCOc2ccc(cc2)[C@H]2[C@H](CCc3cc(O)ccc23)c2ccccc2)C1
Show InChI InChI=1S/C29H33NO2/c1-21-15-16-30(20-21)17-18-32-26-11-7-23(8-12-26)29-27(22-5-3-2-4-6-22)13-9-24-19-25(31)10-14-28(24)29/h2-8,10-12,14,19,21,27,29,31H,9,13,15-18,20H2,1H3/t21-,27-,29+/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of binding to recombinant human ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 15: 5124-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.084
BindingDB Entry DOI: 10.7270/Q2BZ65MS
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50174923
PNG
((5R,6S)-6-phenyl-5-(4-((S)-2-(pyrrolidin-1-yl)prop...)
Show SMILES C[C@@H](COc1ccc(cc1)[C@H]1[C@H](CCc2cc(O)ccc12)c1ccccc1)N1CCCC1
Show InChI InChI=1S/C29H33NO2/c1-21(30-17-5-6-18-30)20-32-26-13-9-23(10-14-26)29-27(22-7-3-2-4-8-22)15-11-24-19-25(31)12-16-28(24)29/h2-4,7-10,12-14,16,19,21,27,29,31H,5-6,11,15,17-18,20H2,1H3/t21-,27+,29-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of binding to recombinant human ERalpha by scintillation proximity assay


Bioorg Med Chem Lett 15: 5124-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.084
BindingDB Entry DOI: 10.7270/Q2BZ65MS
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50149492
PNG
((2S,3R)-2-{4-[(1R,5S)-2-(2-Aza-bicyclo[3.1.0]hex-2...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CC[C@H]3C[C@@H]23)cc1
Show InChI InChI=1S/C27H27NO4S/c29-20-5-1-18(2-6-20)27-26(32-24-10-7-21(30)16-25(24)33-27)17-3-8-22(9-4-17)31-14-13-28-12-11-19-15-23(19)28/h1-10,16,19,23,26-27,29-30H,11-15H2/t19-,23+,26-,27+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding potency for human ER alpha


Bioorg Med Chem Lett 14: 3861-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.074
BindingDB Entry DOI: 10.7270/Q2C24VW7
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50149493
PNG
((2S,3R)-2-{4-[2-(9-Aza-bicyclo[3.3.1]non-9-yl)-eth...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2C3CCCC2CCC3)cc1 |THB:24:25:28.27.29:32.33.31|
Show InChI InChI=1S/C30H33NO4S/c32-24-11-7-21(8-12-24)30-29(35-27-16-13-25(33)19-28(27)36-30)20-9-14-26(15-10-20)34-18-17-31-22-3-1-4-23(31)6-2-5-22/h7-16,19,22-23,29-30,32-33H,1-6,17-18H2/t22?,23?,29-,30+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding potency for human ER alpha


Bioorg Med Chem Lett 14: 3861-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.074
BindingDB Entry DOI: 10.7270/Q2C24VW7
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50149484
PNG
((2S,3R)-2-{4-[2-(4-Aza-tricyclo[4.3.1.1*3,8*]undec...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CC3CC4CC(C3)CC2C4)cc1 |TLB:35:34:32:29.28.30,THB:35:29:25.34.26.33:32,25:34:27.28.32:30,26:27:34.33.35:30,24:25:32:29.28.30|
Show InChI InChI=1S/C32H35NO4S/c34-26-5-1-24(2-6-26)32-31(37-29-10-7-27(35)18-30(29)38-32)23-3-8-28(9-4-23)36-12-11-33-19-22-14-20-13-21(15-22)17-25(33)16-20/h1-10,18,20-22,25,31-32,34-35H,11-17,19H2/t20?,21?,22?,25?,31-,32+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding potency for human ER alpha


Bioorg Med Chem Lett 14: 3861-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.074
BindingDB Entry DOI: 10.7270/Q2C24VW7
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50149489
PNG
((2S,3R)-2-{4-[2-(8-Aza-bicyclo[3.2.1]oct-8-yl)-eth...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2C3CCC2CCC3)cc1 |TLB:24:25:27.28:31.30.32|
Show InChI InChI=1S/C29H31NO4S/c31-23-10-4-20(5-11-23)29-28(34-26-15-12-24(32)18-27(26)35-29)19-6-13-25(14-7-19)33-17-16-30-21-2-1-3-22(30)9-8-21/h4-7,10-15,18,21-22,28-29,31-32H,1-3,8-9,16-17H2/t21?,22?,28-,29+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding potency for human ER alpha


Bioorg Med Chem Lett 14: 3861-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.074
BindingDB Entry DOI: 10.7270/Q2C24VW7
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50162794
PNG
((2R,3R,4S)-3-(4-Hydroxy-phenyl)-4-methyl-2-[4-(2-p...)
Show SMILES C[C@H]1[C@@H]([C@@H](Oc2cc(O)ccc12)c1ccc(OCCN2CCCCC2)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C29H33NO4/c1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30/h5-14,19-20,28-29,31-32H,2-4,15-18H2,1H3/t20-,28-,29+/m1/s1
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n/an/a 0.660n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor alpha


Bioorg Med Chem Lett 15: 1675-81 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.046
BindingDB Entry DOI: 10.7270/Q2S46RFB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50157142
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-{4-[2-((R)-2-methyl...)
Show SMILES C[C@@H]1CCCN1CCOc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2S[C@@H]1c1ccc(O)cc1
Show InChI InChI=1S/C27H29NO4S/c1-18-3-2-14-28(18)15-16-31-23-11-6-19(7-12-23)26-27(20-4-8-21(29)9-5-20)33-25-17-22(30)10-13-24(25)32-26/h4-13,17-18,26-27,29-30H,2-3,14-16H2,1H3/t18-,26+,27-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50157149
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-[4-((S)-3-methyl-2-...)
Show SMILES CC(C)[C@@H](COc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2S[C@@H]1c1ccc(O)cc1)N1CCCC1
Show InChI InChI=1S/C29H33NO4S/c1-19(2)25(30-15-3-4-16-30)18-33-24-12-7-20(8-13-24)28-29(21-5-9-22(31)10-6-21)35-27-17-23(32)11-14-26(27)34-28/h5-14,17,19,25,28-29,31-32H,3-4,15-16,18H2,1-2H3/t25-,28+,29-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50157144
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-[4-((R)-2-pyrrolidi...)
Show SMILES CC[C@H](COc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2S[C@@H]1c1ccc(O)cc1)N1CCCC1
Show InChI InChI=1S/C28H31NO4S/c1-2-21(29-15-3-4-16-29)18-32-24-12-7-19(8-13-24)27-28(20-5-9-22(30)10-6-20)34-26-17-23(31)11-14-25(26)33-27/h5-14,17,21,27-28,30-31H,2-4,15-16,18H2,1H3/t21-,27+,28-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50157159
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-[4-(2-methyl-2-pyrr...)
Show SMILES CC(C)(COc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2S[C@@H]1c1ccc(O)cc1)N1CCCC1
Show InChI InChI=1S/C28H31NO4S/c1-28(2,29-15-3-4-16-29)18-32-23-12-7-19(8-13-23)26-27(20-5-9-21(30)10-6-20)34-25-17-22(31)11-14-24(25)33-26/h5-14,17,26-27,30-31H,3-4,15-16,18H2,1-2H3/t26-,27+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50157162
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-{4-[2-((R)-methyl-4...)
Show SMILES C[C@H]1CN(CCOc2ccc(cc2)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)C[C@H]1C
Show InChI InChI=1S/C28H31NO4S/c1-18-16-29(17-19(18)2)13-14-32-24-10-5-20(6-11-24)27-28(21-3-7-22(30)8-4-21)34-26-15-23(31)9-12-25(26)33-27/h3-12,15,18-19,27-28,30-31H,13-14,16-17H2,1-2H3/t18-,19+,27-,28+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50149497
PNG
((2S,3R)-2-{4-[2-(3-Aza-bicyclo[3.1.0]hex-3-yl)-eth...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CC3CC3C2)cc1
Show InChI InChI=1S/C27H27NO4S/c29-21-5-1-18(2-6-21)27-26(32-24-10-7-22(30)14-25(24)33-27)17-3-8-23(9-4-17)31-12-11-28-15-19-13-20(19)16-28/h1-10,14,19-20,26-27,29-30H,11-13,15-16H2/t19?,20?,26-,27+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding potency for human ER alpha


Bioorg Med Chem Lett 14: 3861-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.074
BindingDB Entry DOI: 10.7270/Q2C24VW7
More data for this
Ligand-Target Pair
Estrogen receptor


(RAT)
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 0.700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for Rat Estrogen receptor-alpha


Bioorg Med Chem Lett 13: 479-83 (2003)


BindingDB Entry DOI: 10.7270/Q2F76BXK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50149490
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-{4-[2-(2-oxa-5-aza-...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CC3CC2CO3)cc1 |THB:24:25:28:31.30|
Show InChI InChI=1S/C27H27NO5S/c29-20-5-1-18(2-6-20)27-26(33-24-10-7-21(30)14-25(24)34-27)17-3-8-22(9-4-17)31-12-11-28-15-23-13-19(28)16-32-23/h1-10,14,19,23,26-27,29-30H,11-13,15-16H2/t19?,23?,26-,27+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding potency for human ER alpha


Bioorg Med Chem Lett 14: 3861-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.074
BindingDB Entry DOI: 10.7270/Q2C24VW7
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50162807
PNG
((2R,3R,4S)-5-Fluoro-3-(4-hydroxy-phenyl)-4-methyl-...)
Show SMILES C[C@@H](COc1ccc(cc1)[C@@H]1Oc2ccc(O)c(F)c2[C@@H](C)[C@@H]1c1ccc(O)cc1)N1CCC[C@H]1C
Show InChI InChI=1S/C30H34FNO4/c1-18-5-4-16-32(18)19(2)17-35-24-12-8-22(9-13-24)30-27(21-6-10-23(33)11-7-21)20(3)28-26(36-30)15-14-25(34)29(28)31/h6-15,18-20,27,30,33-34H,4-5,16-17H2,1-3H3/t18-,19+,20+,27-,30+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor alpha


Bioorg Med Chem Lett 15: 1675-81 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.046
BindingDB Entry DOI: 10.7270/Q2S46RFB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50162801
PNG
((2R,3R,4S)-5-Fluoro-3-(4-hydroxy-phenyl)-4-methyl-...)
Show SMILES C[C@H]1CCN(CCOc2ccc(cc2)[C@@H]2Oc3ccc(O)c(F)c3[C@@H](C)[C@@H]2c2ccc(O)cc2)C1
Show InChI InChI=1S/C29H32FNO4/c1-18-13-14-31(17-18)15-16-34-23-9-5-21(6-10-23)29-26(20-3-7-22(32)8-4-20)19(2)27-25(35-29)12-11-24(33)28(27)30/h3-12,18-19,26,29,32-33H,13-17H2,1-2H3/t18-,19-,26+,29-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor alpha


Bioorg Med Chem Lett 15: 1675-81 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.046
BindingDB Entry DOI: 10.7270/Q2S46RFB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50144849
PNG
((2S,3R)-2-(4-(2-(PIPERIDIN-1-YL)ETHOXY)PHENYL)-2,3...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2/t26-,27+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor alpha


Bioorg Med Chem Lett 15: 1675-81 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.046
BindingDB Entry DOI: 10.7270/Q2S46RFB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50157164
PNG
(CHEMBL183092 | i(2S,3R)-3-(4-Hydroxy-phenyl)-2-[4-...)
Show SMILES CC[C@@H](CN1CCCC1)Oc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2S[C@@H]1c1ccc(O)cc1
Show InChI InChI=1S/C28H31NO4S/c1-2-23(18-29-15-3-4-16-29)32-24-12-7-19(8-13-24)27-28(20-5-9-21(30)10-6-20)34-26-17-22(31)11-14-25(26)33-27/h5-14,17,23,27-28,30-31H,2-4,15-16,18H2,1H3/t23-,27-,28+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50149487
PNG
((2S,3R)-2-{4-[2-(3-Aza-bicyclo[3.2.0]hept-3-yl)-et...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CC3CCC3C2)cc1
Show InChI InChI=1S/C28H29NO4S/c30-22-7-3-19(4-8-22)28-27(33-25-12-9-23(31)15-26(25)34-28)18-5-10-24(11-6-18)32-14-13-29-16-20-1-2-21(20)17-29/h3-12,15,20-21,27-28,30-31H,1-2,13-14,16-17H2/t20?,21?,27-,28+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding potency for human ER alpha


Bioorg Med Chem Lett 14: 3861-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.074
BindingDB Entry DOI: 10.7270/Q2C24VW7
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50144849
PNG
((2S,3R)-2-(4-(2-(PIPERIDIN-1-YL)ETHOXY)PHENYL)-2,3...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2/t26-,27+/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding potency for human ER alpha


Bioorg Med Chem Lett 14: 3861-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.074
BindingDB Entry DOI: 10.7270/Q2C24VW7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50144849
PNG
((2S,3R)-2-(4-(2-(PIPERIDIN-1-YL)ETHOXY)PHENYL)-2,3...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2/t26-,27+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding potency for human ER alpha


Bioorg Med Chem Lett 14: 3865-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.073
BindingDB Entry DOI: 10.7270/Q279444V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50144849
PNG
((2S,3R)-2-(4-(2-(PIPERIDIN-1-YL)ETHOXY)PHENYL)-2,3...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2/t26-,27+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50162809
PNG
((2R,3R,4S)-5-Fluoro-3-(4-hydroxy-phenyl)-4-methyl-...)
Show SMILES C[C@@H]1CCN(CCOc2ccc(cc2)[C@@H]2Oc3ccc(O)c(F)c3[C@@H](C)[C@@H]2c2ccc(O)cc2)C1
Show InChI InChI=1S/C29H32FNO4/c1-18-13-14-31(17-18)15-16-34-23-9-5-21(6-10-23)29-26(20-3-7-22(32)8-4-20)19(2)27-25(35-29)12-11-24(33)28(27)30/h3-12,18-19,26,29,32-33H,13-17H2,1-2H3/t18-,19+,26-,29+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor alpha


Bioorg Med Chem Lett 15: 1675-81 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.046
BindingDB Entry DOI: 10.7270/Q2S46RFB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50162812
PNG
((2R,3R,4S)-5-FLUORO-3-(4-HYDROXYPHENYL)-4-METHYL-2...)
Show SMILES C[C@H]1[C@@H]([C@@H](Oc2ccc(O)c(F)c12)c1ccc(OCCN2CCCCC2)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C29H32FNO4/c1-19-26(20-5-9-22(32)10-6-20)29(35-25-14-13-24(33)28(30)27(19)25)21-7-11-23(12-8-21)34-18-17-31-15-3-2-4-16-31/h5-14,19,26,29,32-33H,2-4,15-18H2,1H3/t19-,26+,29-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor alpha


Bioorg Med Chem Lett 15: 1675-81 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.046
BindingDB Entry DOI: 10.7270/Q2S46RFB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50157146
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-{4-[2-((S)-2-methyl...)
Show SMILES C[C@H]1CCCN1CCOc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2S[C@@H]1c1ccc(O)cc1
Show InChI InChI=1S/C27H29NO4S/c1-18-3-2-14-28(18)15-16-31-23-11-6-19(7-12-23)26-27(20-4-8-21(29)9-5-20)33-25-17-22(30)10-13-24(25)32-26/h4-13,17-18,26-27,29-30H,2-3,14-16H2,1H3/t18-,26-,27+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50174923
PNG
((5R,6S)-6-phenyl-5-(4-((S)-2-(pyrrolidin-1-yl)prop...)
Show SMILES C[C@@H](COc1ccc(cc1)[C@H]1[C@H](CCc2cc(O)ccc12)c1ccccc1)N1CCCC1
Show InChI InChI=1S/C29H33NO2/c1-21(30-17-5-6-18-30)20-32-26-13-9-23(10-14-26)29-27(22-7-3-2-4-8-22)15-11-24-19-25(31)12-16-28(24)29/h2-4,7-10,12-14,16,19,21,27,29,31H,5-6,11,15,17-18,20H2,1H3/t21-,27+,29-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of binding to recombinant human ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 15: 5124-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.084
BindingDB Entry DOI: 10.7270/Q2BZ65MS
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50157147
PNG
((2S,3R)-2-{4-[2-(2,2-Dimethyl-pyrrolidin-1-yl)-eth...)
Show SMILES CC1(C)CCCN1CCOc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2S[C@@H]1c1ccc(O)cc1
Show InChI InChI=1S/C28H31NO4S/c1-28(2)14-3-15-29(28)16-17-32-23-11-6-19(7-12-23)26-27(20-4-8-21(30)9-5-20)34-25-18-22(31)10-13-24(25)33-26/h4-13,18,26-27,30-31H,3,14-17H2,1-2H3/t26-,27+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50162805
PNG
((2R,3R,4S)-5-Fluoro-3-(4-hydroxy-phenyl)-4-methyl-...)
Show SMILES C[C@H]1[C@@H]([C@@H](Oc2ccc(O)c(F)c12)c1ccc(OCCN2CCCC2)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C28H30FNO4/c1-18-25(19-4-8-21(31)9-5-19)28(34-24-13-12-23(32)27(29)26(18)24)20-6-10-22(11-7-20)33-17-16-30-14-2-3-15-30/h4-13,18,25,28,31-32H,2-3,14-17H2,1H3/t18-,25+,28-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor alpha


Bioorg Med Chem Lett 15: 1675-81 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.046
BindingDB Entry DOI: 10.7270/Q2S46RFB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50149494
PNG
((2S,3R)-2-{4-[2-(7-Aza-bicyclo[2.2.1]hept-7-yl)-et...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2C3CCC2CC3)cc1 |TLB:24:25:27.28:31.30|
Show InChI InChI=1S/C28H29NO4S/c30-22-9-1-19(2-10-22)28-27(33-25-14-11-23(31)17-26(25)34-28)18-3-12-24(13-4-18)32-16-15-29-20-5-6-21(29)8-7-20/h1-4,9-14,17,20-21,27-28,30-31H,5-8,15-16H2/t20?,21?,27-,28+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding potency for human ER alpha


Bioorg Med Chem Lett 14: 3861-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.074
BindingDB Entry DOI: 10.7270/Q2C24VW7
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50162796
PNG
((2R,3R,4S)-5-Fluoro-3-(4-hydroxy-phenyl)-4-methyl-...)
Show SMILES C[C@@H](COc1ccc(cc1)[C@@H]1Oc2ccc(O)c(F)c2[C@@H](C)[C@@H]1c1ccc(O)cc1)N1CC[C@@H](C)C1
Show InChI InChI=1S/C30H34FNO4/c1-18-14-15-32(16-18)19(2)17-35-24-10-6-22(7-11-24)30-27(21-4-8-23(33)9-5-21)20(3)28-26(36-30)13-12-25(34)29(28)31/h4-13,18-20,27,30,33-34H,14-17H2,1-3H3/t18-,19+,20+,27-,30+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor alpha


Bioorg Med Chem Lett 15: 1675-81 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.046
BindingDB Entry DOI: 10.7270/Q2S46RFB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50157157
PNG
((2S,3R)-2-{4-[2-((R)-3-Ethyl-pyrrolidin-1-yl)-etho...)
Show SMILES CC[C@@H]1CCN(CCOc2ccc(cc2)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)C1
Show InChI InChI=1S/C28H31NO4S/c1-2-19-13-14-29(18-19)15-16-32-24-10-5-20(6-11-24)27-28(21-3-7-22(30)8-4-21)34-26-17-23(31)9-12-25(26)33-27/h3-12,17,19,27-28,30-31H,2,13-16,18H2,1H3/t19-,27+,28-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
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