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Compile Data Set for Download or QSAR

Found 186 hits with Last Name = 'dahllund' and Initial = 'j'   
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))
BDBM50146277
PNG
((2R,3S)-5-Fluoro-3-(4-hydroxy-phenyl)-2-[4-(2-pipe...)
Show SMILES Oc1ccc(cc1)[C@@H]1Sc2c(F)cc(O)cc2O[C@@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H28FNO4S/c28-23-16-21(31)17-24-27(23)34-26(19-4-8-20(30)9-5-19)25(33-24)18-6-10-22(11-7-18)32-15-14-29-12-2-1-3-13-29/h4-11,16-17,25-26,30-31H,1-3,12-15H2/t25-,26+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-17-beta-estradiol from full length human estrogen receptor beta


Bioorg Med Chem Lett 14: 2741-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.074
BindingDB Entry DOI: 10.7270/Q28P5ZZ1
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50146269
PNG
((2R,3S)-5-Chloro-3-(4-hydroxy-phenyl)-2-[4-(2-pipe...)
Show SMILES Oc1ccc(cc1)[C@@H]1Sc2c(Cl)cc(O)cc2O[C@@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H28ClNO4S/c28-23-16-21(31)17-24-27(23)34-26(19-4-8-20(30)9-5-19)25(33-24)18-6-10-22(11-7-18)32-15-14-29-12-2-1-3-13-29/h4-11,16-17,25-26,30-31H,1-3,12-15H2/t25-,26+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-17-beta-estradiol from full length human estrogen receptor alpha


Bioorg Med Chem Lett 14: 2741-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.074
BindingDB Entry DOI: 10.7270/Q28P5ZZ1
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50146262
PNG
((2S,3R)-3-(3-Hydroxy-phenyl)-2-{4-[2-(4-methyl-pip...)
Show SMILES CC1CCN(CCOc2ccc(cc2)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c2cccc(O)c2)CC1
Show InChI InChI=1S/C28H31NO4S/c1-19-11-13-29(14-12-19)15-16-32-24-8-5-20(6-9-24)27-28(21-3-2-4-22(30)17-21)34-26-18-23(31)7-10-25(26)33-27/h2-10,17-19,27-28,30-31H,11-16H2,1H3/t27-,28+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-17-beta-estradiol from full length human estrogen receptor alpha


Bioorg Med Chem Lett 14: 2741-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.074
BindingDB Entry DOI: 10.7270/Q28P5ZZ1
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50146267
PNG
((2R,3S)-5-Fluoro-3-(4-hydroxy-phenyl)-2-[4-(2-pipe...)
Show SMILES Oc1ccc(cc1)[C@@H]1Sc2c(F)c(O)ccc2O[C@@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H28FNO4S/c28-24-22(31)12-13-23-27(24)34-26(19-4-8-20(30)9-5-19)25(33-23)18-6-10-21(11-7-18)32-17-16-29-14-2-1-3-15-29/h4-13,25-26,30-31H,1-3,14-17H2/t25-,26+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-17-beta-estradiol from full length human estrogen receptor beta


Bioorg Med Chem Lett 14: 2741-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.074
BindingDB Entry DOI: 10.7270/Q28P5ZZ1
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
Displacement of [3H]-17-beta-estradiol from full length human estrogen receptor alpha


Bioorg Med Chem Lett 14: 2741-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.074
BindingDB Entry DOI: 10.7270/Q28P5ZZ1
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
In vitro binding affinity for Estrogen receptor alpha in HEK-293 cells


J Med Chem 47: 2171-5 (2004)


Article DOI: 10.1021/jm034243o
BindingDB Entry DOI: 10.7270/Q2XK8F08
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 affinity towards human recombinant Estrogen receptor alpha was determined


J Med Chem 47: 2171-5 (2004)


Article DOI: 10.1021/jm034243o
BindingDB Entry DOI: 10.7270/Q2XK8F08
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50146272
PNG
((2S,3R)-3-(3-Hydroxy-phenyl)-2-[4-(2-pyrrolidin-1-...)
Show SMILES Oc1cccc(c1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C26H27NO4S/c28-20-5-3-4-19(16-20)26-25(31-23-11-8-21(29)17-24(23)32-26)18-6-9-22(10-7-18)30-15-14-27-12-1-2-13-27/h3-11,16-17,25-26,28-29H,1-2,12-15H2/t25-,26+/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-17-beta-estradiol from full length human estrogen receptor alpha


Bioorg Med Chem Lett 14: 2741-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.074
BindingDB Entry DOI: 10.7270/Q28P5ZZ1
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50146261
PNG
((2R,3S)-5-Chloro-3-(4-hydroxy-phenyl)-2-[4-(2-pipe...)
Show SMILES Oc1ccc(cc1)[C@@H]1Sc2c(Cl)c(O)ccc2O[C@@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H28ClNO4S/c28-24-22(31)12-13-23-27(24)34-26(19-4-8-20(30)9-5-19)25(33-23)18-6-10-21(11-7-18)32-17-16-29-14-2-1-3-15-29/h4-13,25-26,30-31H,1-3,14-17H2/t25-,26+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-17-beta-estradiol from full length human estrogen receptor beta


Bioorg Med Chem Lett 14: 2741-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.074
BindingDB Entry DOI: 10.7270/Q28P5ZZ1
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50146264
PNG
((2S,3R)-5-Fluoro-3-(4-hydroxy-phenyl)-2-[4-(2-pipe...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2c(F)c(O)ccc2O[C@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H28FNO4S/c28-24-22(31)12-13-23-27(24)34-26(19-4-8-20(30)9-5-19)25(33-23)18-6-10-21(11-7-18)32-17-16-29-14-2-1-3-15-29/h4-13,25-26,30-31H,1-3,14-17H2/t25-,26+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-17-beta-estradiol from full length human estrogen receptor alpha


Bioorg Med Chem Lett 14: 2741-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.074
BindingDB Entry DOI: 10.7270/Q28P5ZZ1
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
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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n/an/a 1.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant Estrogen receptor beta was determined


J Med Chem 47: 2171-5 (2004)


Article DOI: 10.1021/jm034243o
BindingDB Entry DOI: 10.7270/Q2XK8F08
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50146281
PNG
((2R,3S)-3-(2-Hydroxy-phenyl)-2-[4-(2-piperidin-1-y...)
Show SMILES Oc1ccc2O[C@@H]([C@@H](Sc2c1)c1ccccc1O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H29NO4S/c29-20-10-13-24-25(18-20)33-27(22-6-2-3-7-23(22)30)26(32-24)19-8-11-21(12-9-19)31-17-16-28-14-4-1-5-15-28/h2-3,6-13,18,26-27,29-30H,1,4-5,14-17H2/t26-,27+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-17-beta-estradiol from full length human estrogen receptor beta


Bioorg Med Chem Lett 14: 2741-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.074
BindingDB Entry DOI: 10.7270/Q28P5ZZ1
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50146271
PNG
((2S,3R)-2-[4-(2-Cycloheptylamino-ethoxy)-phenyl]-3...)
Show SMILES Oc1cccc(c1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCNC2CCCCCC2)cc1
Show InChI InChI=1S/C29H33NO4S/c31-23-9-5-6-21(18-23)29-28(34-26-15-12-24(32)19-27(26)35-29)20-10-13-25(14-11-20)33-17-16-30-22-7-3-1-2-4-8-22/h5-6,9-15,18-19,22,28-32H,1-4,7-8,16-17H2/t28-,29+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-17-beta-estradiol from full length human estrogen receptor alpha


Bioorg Med Chem Lett 14: 2741-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.074
BindingDB Entry DOI: 10.7270/Q28P5ZZ1
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50146256
PNG
((2R,3S)-3-(4-Hydroxy-phenyl)-8-methyl-2-[4-(2-pipe...)
Show SMILES Cc1c(O)ccc2S[C@H]([C@H](Oc12)c1ccc(OCCN2CCCCC2)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C28H31NO4S/c1-19-24(31)13-14-25-26(19)33-27(28(34-25)21-5-9-22(30)10-6-21)20-7-11-23(12-8-20)32-18-17-29-15-3-2-4-16-29/h5-14,27-28,30-31H,2-4,15-18H2,1H3/t27-,28+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-17-beta-estradiol from full length human estrogen receptor alpha


Bioorg Med Chem Lett 14: 2741-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.074
BindingDB Entry DOI: 10.7270/Q28P5ZZ1
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 [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
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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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant Estrogen receptor alpha was determined


J Med Chem 47: 2171-5 (2004)


Article DOI: 10.1021/jm034243o
BindingDB Entry DOI: 10.7270/Q2XK8F08
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50146281
PNG
((2R,3S)-3-(2-Hydroxy-phenyl)-2-[4-(2-piperidin-1-y...)
Show SMILES Oc1ccc2O[C@@H]([C@@H](Sc2c1)c1ccccc1O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H29NO4S/c29-20-10-13-24-25(18-20)33-27(22-6-2-3-7-23(22)30)26(32-24)19-8-11-21(12-9-19)31-17-16-28-14-4-1-5-15-28/h2-3,6-13,18,26-27,29-30H,1,4-5,14-17H2/t26-,27+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-17-beta-estradiol from full length human estrogen receptor alpha


Bioorg Med Chem Lett 14: 2741-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.074
BindingDB Entry DOI: 10.7270/Q28P5ZZ1
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50146257
PNG
((2S,3R)-2-[4-(2-Dimethylamino-ethoxy)-phenyl]-3-(3...)
Show SMILES CN(C)CCOc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2S[C@@H]1c1cccc(O)c1
Show InChI InChI=1S/C24H25NO4S/c1-25(2)12-13-28-20-9-6-16(7-10-20)23-24(17-4-3-5-18(26)14-17)30-22-15-19(27)8-11-21(22)29-23/h3-11,14-15,23-24,26-27H,12-13H2,1-2H3/t23-,24+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Potency in cellular transactivation assay utilizing HEK-293 cells stably co-transfected with human estrogen receptor beta and the alkaline phosphatas...


Bioorg Med Chem Lett 14: 2741-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.074
BindingDB Entry DOI: 10.7270/Q28P5ZZ1
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50144850
PNG
(3-(4-Hydroxy-phenyl)-2-[4-(2-piperidin-1-yl-ethoxy...)
Show SMILES Oc1ccc(cc1)C1=C(Oc2ccc(O)cc2S1)c1ccc(OCCN2CCCCC2)cc1 |t:8|
Show InChI InChI=1S/C27H27NO4S/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/h4-13,18,29-30H,1-3,14-17H2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant Estrogen receptor alpha was determined


J Med Chem 47: 2171-5 (2004)


Article DOI: 10.1021/jm034243o
BindingDB Entry DOI: 10.7270/Q2XK8F08
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50144847
PNG
((2R,3S)-3-(4-Hydroxy-phenyl)-2-[4-(2-piperidin-1-y...)
Show SMILES Oc1ccc(cc1)[C@@H]1Sc2ccc(O)cc2O[C@@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-18-22(30)10-13-25(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+/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant Estrogen receptor alpha was determined


J Med Chem 47: 2171-5 (2004)


Article DOI: 10.1021/jm034243o
BindingDB Entry DOI: 10.7270/Q2XK8F08
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50146272
PNG
((2S,3R)-3-(3-Hydroxy-phenyl)-2-[4-(2-pyrrolidin-1-...)
Show SMILES Oc1cccc(c1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C26H27NO4S/c28-20-5-3-4-19(16-20)26-25(31-23-11-8-21(29)17-24(23)32-26)18-6-9-22(10-7-18)30-15-14-27-12-1-2-13-27/h3-11,16-17,25-26,28-29H,1-2,12-15H2/t25-,26+/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Potency in cellular transactivation assay utilizing HEK-293 cells stably co-transfected with human estrogen receptor alpha and the alkaline phosphata...


Bioorg Med Chem Lett 14: 2741-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.074
BindingDB Entry DOI: 10.7270/Q28P5ZZ1
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



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-17-beta-estradiol from full length human estrogen receptor alpha


Bioorg Med Chem Lett 14: 2741-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.074
BindingDB Entry DOI: 10.7270/Q28P5ZZ1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50144847
PNG
((2R,3S)-3-(4-Hydroxy-phenyl)-2-[4-(2-piperidin-1-y...)
Show SMILES Oc1ccc(cc1)[C@@H]1Sc2ccc(O)cc2O[C@@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-18-22(30)10-13-25(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+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-17-beta-estradiol from full length human estrogen receptor beta


Bioorg Med Chem Lett 14: 2741-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.074
BindingDB Entry DOI: 10.7270/Q28P5ZZ1
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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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human estrogen receptor alpha


Bioorg Med Chem Lett 14: 2551-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.084
BindingDB Entry DOI: 10.7270/Q27W6BM7
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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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant Estrogen receptor alpha was determined


J Med Chem 47: 2171-5 (2004)


Article DOI: 10.1021/jm034243o
BindingDB Entry DOI: 10.7270/Q2XK8F08
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50146273
PNG
((2R,3S)-3-(4-Hydroxy-phenyl)-5-methyl-2-[4-(2-pipe...)
Show SMILES Cc1cc(O)cc2O[C@@H]([C@@H](Sc12)c1ccc(O)cc1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H31NO4S/c1-19-17-23(31)18-25-27(19)34-28(21-5-9-22(30)10-6-21)26(33-25)20-7-11-24(12-8-20)32-16-15-29-13-3-2-4-14-29/h5-12,17-18,26,28,30-31H,2-4,13-16H2,1H3/t26-,28+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-17-beta-estradiol from full length human estrogen receptor alpha


Bioorg Med Chem Lett 14: 2741-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.074
BindingDB Entry DOI: 10.7270/Q28P5ZZ1
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50146257
PNG
((2S,3R)-2-[4-(2-Dimethylamino-ethoxy)-phenyl]-3-(3...)
Show SMILES CN(C)CCOc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2S[C@@H]1c1cccc(O)c1
Show InChI InChI=1S/C24H25NO4S/c1-25(2)12-13-28-20-9-6-16(7-10-20)23-24(17-4-3-5-18(26)14-17)30-22-15-19(27)8-11-21(22)29-23/h3-11,14-15,23-24,26-27H,12-13H2,1-2H3/t23-,24+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Potency in cellular transactivation assay utilizing HEK-293 cells stably co-transfected with human estrogen receptor alpha and the alkaline phosphata...


Bioorg Med Chem Lett 14: 2741-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.074
BindingDB Entry DOI: 10.7270/Q28P5ZZ1
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50146261
PNG
((2R,3S)-5-Chloro-3-(4-hydroxy-phenyl)-2-[4-(2-pipe...)
Show SMILES Oc1ccc(cc1)[C@@H]1Sc2c(Cl)c(O)ccc2O[C@@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H28ClNO4S/c28-24-22(31)12-13-23-27(24)34-26(19-4-8-20(30)9-5-19)25(33-23)18-6-10-21(11-7-18)32-17-16-29-14-2-1-3-15-29/h4-13,25-26,30-31H,1-3,14-17H2/t25-,26+/m1/s1
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n/an/a 2.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-17-beta-estradiol from full length human estrogen receptor alpha


Bioorg Med Chem Lett 14: 2741-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.074
BindingDB Entry DOI: 10.7270/Q28P5ZZ1
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50146267
PNG
((2R,3S)-5-Fluoro-3-(4-hydroxy-phenyl)-2-[4-(2-pipe...)
Show SMILES Oc1ccc(cc1)[C@@H]1Sc2c(F)c(O)ccc2O[C@@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H28FNO4S/c28-24-22(31)12-13-23-27(24)34-26(19-4-8-20(30)9-5-19)25(33-23)18-6-10-21(11-7-18)32-17-16-29-14-2-1-3-15-29/h4-13,25-26,30-31H,1-3,14-17H2/t25-,26+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Potency in cellular transactivation assay utilizing HEK-293 cells stably co-transfected with human estrogen receptor alpha and the alkaline phosphata...


Bioorg Med Chem Lett 14: 2741-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.074
BindingDB Entry DOI: 10.7270/Q28P5ZZ1
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50145492
PNG
((2S,3R)-3-Cyclopentyl-2-[4-(2-piperidin-1-yl-ethox...)
Show SMILES Oc1ccc2O[C@H]([C@H](Sc2c1)C1CCCC1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C26H33NO3S/c28-21-10-13-23-24(18-21)31-26(20-6-2-3-7-20)25(30-23)19-8-11-22(12-9-19)29-17-16-27-14-4-1-5-15-27/h8-13,18,20,25-26,28H,1-7,14-17H2/t25-,26+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human estrogen receptor alpha


Bioorg Med Chem Lett 14: 2551-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.084
BindingDB Entry DOI: 10.7270/Q27W6BM7
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50145489
PNG
((2S,3R)-3-Cyclohexyl-2-[4-(2-piperidin-1-yl-ethoxy...)
Show SMILES Oc1ccc2O[C@H]([C@H](Sc2c1)C1CCCCC1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H35NO3S/c29-22-11-14-24-25(19-22)32-27(21-7-3-1-4-8-21)26(31-24)20-9-12-23(13-10-20)30-18-17-28-15-5-2-6-16-28/h9-14,19,21,26-27,29H,1-8,15-18H2/t26-,27+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human estrogen receptor alpha


Bioorg Med Chem Lett 14: 2551-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.084
BindingDB Entry DOI: 10.7270/Q27W6BM7
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50145490
PNG
((2S,3R)-3-(4-Hydroxy-benzyl)-2-[4-(2-piperidin-1-y...)
Show SMILES Oc1ccc(C[C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
Show InChI InChI=1S/C28H31NO4S/c30-22-8-4-20(5-9-22)18-27-28(33-25-13-10-23(31)19-26(25)34-27)21-6-11-24(12-7-21)32-17-16-29-14-2-1-3-15-29/h4-13,19,27-28,30-31H,1-3,14-18H2/t27-,28+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human estrogen receptor alpha


Bioorg Med Chem Lett 14: 2551-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.084
BindingDB Entry DOI: 10.7270/Q27W6BM7
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50144851
PNG
((2R,3S)-3-(4-Hydroxy-phenyl)-2-[4-(2-piperidin-1-y...)
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+/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-17-beta-estradiol from full length human estrogen receptor alpha


Bioorg Med Chem Lett 14: 2741-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.074
BindingDB Entry DOI: 10.7270/Q28P5ZZ1
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50146260
PNG
(3-(3-Hydroxy-phenyl)-2-[4-(2-piperidin-1-yl-ethoxy...)
Show SMILES Oc1cccc(c1)C1Sc2cc(O)ccc2OC1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H29NO4S/c29-21-6-4-5-20(17-21)27-26(32-24-12-9-22(30)18-25(24)33-27)19-7-10-23(11-8-19)31-16-15-28-13-2-1-3-14-28/h4-12,17-18,26-27,29-30H,1-3,13-16H2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-17-beta-estradiol from full length human estrogen receptor beta


Bioorg Med Chem Lett 14: 2741-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.074
BindingDB Entry DOI: 10.7270/Q28P5ZZ1
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50144851
PNG
((2R,3S)-3-(4-Hydroxy-phenyl)-2-[4-(2-piperidin-1-y...)
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+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant Estrogen receptor alpha was determined


J Med Chem 47: 2171-5 (2004)


Article DOI: 10.1021/jm034243o
BindingDB Entry DOI: 10.7270/Q2XK8F08
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50145486
PNG
((2S,3R)-3-Cyclopentylmethyl-2-[4-(2-piperidin-1-yl...)
Show SMILES Oc1ccc2O[C@H]([C@@H](CC3CCCC3)Sc2c1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H35NO3S/c29-22-10-13-24-25(19-22)32-26(18-20-6-2-3-7-20)27(31-24)21-8-11-23(12-9-21)30-17-16-28-14-4-1-5-15-28/h8-13,19-20,26-27,29H,1-7,14-18H2/t26-,27+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human estrogen receptor alpha


Bioorg Med Chem Lett 14: 2551-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.084
BindingDB Entry DOI: 10.7270/Q27W6BM7
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50145496
PNG
((2S,3R)-3-Isobutyl-2-[4-(2-piperidin-1-yl-ethoxy)-...)
Show SMILES CC(C)C[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C25H33NO3S/c1-18(2)16-24-25(29-22-11-8-20(27)17-23(22)30-24)19-6-9-21(10-7-19)28-15-14-26-12-4-3-5-13-26/h6-11,17-18,24-25,27H,3-5,12-16H2,1-2H3/t24-,25+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human estrogen receptor alpha


Bioorg Med Chem Lett 14: 2551-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.084
BindingDB Entry DOI: 10.7270/Q27W6BM7
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50144851
PNG
((2R,3S)-3-(4-Hydroxy-phenyl)-2-[4-(2-piperidin-1-y...)
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+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant Estrogen receptor alpha was determined


J Med Chem 47: 2171-5 (2004)


Article DOI: 10.1021/jm034243o
BindingDB Entry DOI: 10.7270/Q2XK8F08
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 3.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human estrogen receptor alpha


Bioorg Med Chem Lett 14: 2551-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.084
BindingDB Entry DOI: 10.7270/Q27W6BM7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50146269
PNG
((2R,3S)-5-Chloro-3-(4-hydroxy-phenyl)-2-[4-(2-pipe...)
Show SMILES Oc1ccc(cc1)[C@@H]1Sc2c(Cl)cc(O)cc2O[C@@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H28ClNO4S/c28-23-16-21(31)17-24-27(23)34-26(19-4-8-20(30)9-5-19)25(33-24)18-6-10-22(11-7-18)32-15-14-29-12-2-1-3-13-29/h4-11,16-17,25-26,30-31H,1-3,12-15H2/t25-,26+/m1/s1
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n/an/a 3.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Potency in cellular transactivation assay utilizing HEK-293 cells stably co-transfected with human estrogen receptor alpha and the alkaline phosphata...


Bioorg Med Chem Lett 14: 2741-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.074
BindingDB Entry DOI: 10.7270/Q28P5ZZ1
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50146276
PNG
((2S,3R)-2-{4-[2-(2,6-Dimethyl-piperidin-1-yl)-etho...)
Show SMILES CC1CCCC(C)N1CCOc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2S[C@@H]1c1cccc(O)c1
Show InChI InChI=1S/C29H33NO4S/c1-19-5-3-6-20(2)30(19)15-16-33-25-12-9-21(10-13-25)28-29(22-7-4-8-23(31)17-22)35-27-18-24(32)11-14-26(27)34-28/h4,7-14,17-20,28-29,31-32H,3,5-6,15-16H2,1-2H3/t19?,20?,28-,29+/m0/s1
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n/an/a 3.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-17-beta-estradiol from full length human estrogen receptor alpha


Bioorg Med Chem Lett 14: 2741-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.074
BindingDB Entry DOI: 10.7270/Q28P5ZZ1
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50146271
PNG
((2S,3R)-2-[4-(2-Cycloheptylamino-ethoxy)-phenyl]-3...)
Show SMILES Oc1cccc(c1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCNC2CCCCCC2)cc1
Show InChI InChI=1S/C29H33NO4S/c31-23-9-5-6-21(18-23)29-28(34-26-15-12-24(32)19-27(26)35-29)20-10-13-25(14-11-20)33-17-16-30-22-7-3-1-2-4-8-22/h5-6,9-15,18-19,22,28-32H,1-4,7-8,16-17H2/t28-,29+/m0/s1
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n/an/a 3.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Potency in cellular transactivation assay utilizing HEK-293 cells stably co-transfected with human estrogen receptor alpha and the alkaline phosphata...


Bioorg Med Chem Lett 14: 2741-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.074
BindingDB Entry DOI: 10.7270/Q28P5ZZ1
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50146260
PNG
(3-(3-Hydroxy-phenyl)-2-[4-(2-piperidin-1-yl-ethoxy...)
Show SMILES Oc1cccc(c1)C1Sc2cc(O)ccc2OC1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H29NO4S/c29-21-6-4-5-20(17-21)27-26(32-24-12-9-22(30)18-25(24)33-27)19-7-10-23(11-8-19)31-16-15-28-13-2-1-3-14-28/h4-12,17-18,26-27,29-30H,1-3,13-16H2
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n/an/a 3.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Potency in cellular transactivation assay utilizing HEK-293 cells stably co-transfected with human estrogen receptor alpha and the alkaline phosphata...


Bioorg Med Chem Lett 14: 2741-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.074
BindingDB Entry DOI: 10.7270/Q28P5ZZ1
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50146263
PNG
((2S,3R)-3-(3-Hydroxy-phenyl)-2-[4-(2-morpholin-4-y...)
Show SMILES Oc1cccc(c1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CCOCC2)cc1
Show InChI InChI=1S/C26H27NO5S/c28-20-3-1-2-19(16-20)26-25(32-23-9-6-21(29)17-24(23)33-26)18-4-7-22(8-5-18)31-15-12-27-10-13-30-14-11-27/h1-9,16-17,25-26,28-29H,10-15H2/t25-,26+/m0/s1
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n/an/a 3.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Potency in cellular transactivation assay utilizing HEK-293 cells stably co-transfected with human estrogen receptor beta and the alkaline phosphatas...


Bioorg Med Chem Lett 14: 2741-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.074
BindingDB Entry DOI: 10.7270/Q28P5ZZ1
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50146265
PNG
(3-(4-Fluoro-phenyl)-2-[4-(2-piperidin-1-yl-ethoxy)...)
Show SMILES Oc1ccc2OC(C(Sc2c1)c1ccc(F)cc1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H28FNO3S/c28-21-8-4-20(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)19-6-11-23(12-7-19)31-17-16-29-14-2-1-3-15-29/h4-13,18,26-27,30H,1-3,14-17H2
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n/an/a 3.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-17-beta-estradiol from full length human estrogen receptor alpha


Bioorg Med Chem Lett 14: 2741-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.074
BindingDB Entry DOI: 10.7270/Q28P5ZZ1
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50145493
PNG
((2S,3R)-3-Cyclohexylmethyl-2-[4-(2-piperidin-1-yl-...)
Show SMILES Oc1ccc2O[C@H]([C@@H](CC3CCCCC3)Sc2c1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H37NO3S/c30-23-11-14-25-26(20-23)33-27(19-21-7-3-1-4-8-21)28(32-25)22-9-12-24(13-10-22)31-18-17-29-15-5-2-6-16-29/h9-14,20-21,27-28,30H,1-8,15-19H2/t27-,28+/m1/s1
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n/an/a 3.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human estrogen receptor alpha


Bioorg Med Chem Lett 14: 2551-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.084
BindingDB Entry DOI: 10.7270/Q27W6BM7
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 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL




Bioorg Med Chem Lett 14: 2551-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.084
BindingDB Entry DOI: 10.7270/Q27W6BM7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50146262
PNG
((2S,3R)-3-(3-Hydroxy-phenyl)-2-{4-[2-(4-methyl-pip...)
Show SMILES CC1CCN(CCOc2ccc(cc2)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c2cccc(O)c2)CC1
Show InChI InChI=1S/C28H31NO4S/c1-19-11-13-29(14-12-19)15-16-32-24-8-5-20(6-9-24)27-28(21-3-2-4-22(30)17-21)34-26-18-23(31)7-10-25(26)33-27/h2-10,17-19,27-28,30-31H,11-16H2,1H3/t27-,28+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Potency in cellular transactivation assay utilizing HEK-293 cells stably co-transfected with human estrogen receptor alpha and the alkaline phosphata...


Bioorg Med Chem Lett 14: 2741-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.074
BindingDB Entry DOI: 10.7270/Q28P5ZZ1
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50146270
PNG
((2S,3R)-3-(3-Hydroxy-phenyl)-2-[4-(2-piperidin-1-y...)
Show SMILES Oc1cccc(c1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H29NO4S/c29-21-6-4-5-20(17-21)27-26(32-24-12-9-22(30)18-25(24)33-27)19-7-10-23(11-8-19)31-16-15-28-13-2-1-3-14-28/h4-12,17-18,26-27,29-30H,1-3,13-16H2/t26-,27+/m0/s1
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n/an/a 4.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-17-beta-estradiol from full length human estrogen receptor alpha


Bioorg Med Chem Lett 14: 2741-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.074
BindingDB Entry DOI: 10.7270/Q28P5ZZ1
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50146268
PNG
((2R,3S)-8-Ethyl-3-(4-hydroxy-phenyl)-2-[4-(2-piper...)
Show SMILES CCc1c(O)ccc2S[C@H]([C@H](Oc12)c1ccc(OCCN2CCCCC2)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C29H33NO4S/c1-2-24-25(32)14-15-26-28(24)34-27(29(35-26)21-6-10-22(31)11-7-21)20-8-12-23(13-9-20)33-19-18-30-16-4-3-5-17-30/h6-15,27,29,31-32H,2-5,16-19H2,1H3/t27-,29+/m1/s1
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n/an/a 4.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-17-beta-estradiol from full length human estrogen receptor alpha


Bioorg Med Chem Lett 14: 2741-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.074
BindingDB Entry DOI: 10.7270/Q28P5ZZ1
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50146263
PNG
((2S,3R)-3-(3-Hydroxy-phenyl)-2-[4-(2-morpholin-4-y...)
Show SMILES Oc1cccc(c1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CCOCC2)cc1
Show InChI InChI=1S/C26H27NO5S/c28-20-3-1-2-19(16-20)26-25(32-23-9-6-21(29)17-24(23)33-26)18-4-7-22(8-5-18)31-15-12-27-10-13-30-14-11-27/h1-9,16-17,25-26,28-29H,10-15H2/t25-,26+/m0/s1
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n/an/a 4.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Potency in cellular transactivation assay utilizing HEK-293 cells stably co-transfected with human estrogen receptor alpha and the alkaline phosphata...


Bioorg Med Chem Lett 14: 2741-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.074
BindingDB Entry DOI: 10.7270/Q28P5ZZ1
More data for this
Ligand-Target Pair
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