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Compile Data Set for Download or QSAR

Found 44 hits Enz. Inhib. hit(s) with all data for entry = 50014634   
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))
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
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))
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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n/an/a 2.5n/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))
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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n/an/a 2.60n/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))
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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n/an/a 2.70n/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))
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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n/an/a 3n/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))
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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n/an/a 3n/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))
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))
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))
BDBM50145491
PNG
((2S,3R)-3-Isopropyl-2-[4-(2-piperidin-1-yl-ethoxy)...)
Show SMILES CC(C)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C24H31NO3S/c1-17(2)24-23(28-21-11-8-19(26)16-22(21)29-24)18-6-9-20(10-7-18)27-15-14-25-12-4-3-5-13-25/h6-11,16-17,23-24,26H,3-5,12-15H2,1-2H3/t23-,24+/m0/s1
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n/an/a 7n/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))
BDBM50145485
PNG
((2S,3R)-3-Benzyl-2-[4-(2-piperidin-1-yl-ethoxy)-ph...)
Show SMILES Oc1ccc2O[C@H]([C@@H](Cc3ccccc3)Sc2c1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H31NO3S/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/h1,3-4,7-14,20,27-28,30H,2,5-6,15-19H2/t27-,28+/m1/s1
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n/an/a 7.40n/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))
BDBM50145498
PNG
((2S,3R)-3-Cycloheptyl-2-[4-(2-piperidin-1-yl-ethox...)
Show SMILES Oc1ccc2O[C@H]([C@H](Sc2c1)C1CCCCCC1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H37NO3S/c30-23-12-15-25-26(20-23)33-28(22-8-4-1-2-5-9-22)27(32-25)21-10-13-24(14-11-21)31-19-18-29-16-6-3-7-17-29/h10-15,20,22,27-28,30H,1-9,16-19H2/t27-,28+/m0/s1
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n/an/a 7.5n/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))
BDBM50145487
PNG
((2S,3S)-2-[4-(2-Piperidin-1-yl-ethoxy)-phenyl]-3-t...)
Show SMILES Oc1ccc2O[C@H]([C@H](Sc2c1)c1cccs1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C25H27NO3S2/c27-19-8-11-21-23(17-19)31-25(22-5-4-16-30-22)24(29-21)18-6-9-20(10-7-18)28-15-14-26-12-2-1-3-13-26/h4-11,16-17,24-25,27H,1-3,12-15H2/t24-,25+/m0/s1
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n/an/a 8.80n/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))
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 9.60n/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))
BDBM50145497
PNG
((2S,3R)-3-tert-Butyl-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/c1-25(2,3)24-23(29-21-12-9-19(27)17-22(21)30-24)18-7-10-20(11-8-18)28-16-15-26-13-5-4-6-14-26/h7-12,17,23-24,27H,4-6,13-16H2,1-3H3/t23-,24-/m0/s1
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n/an/a 11n/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
Estradiol receptor beta (ERβ)


(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 12n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human estrogen receptor beta (ERbeta)


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))
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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n/an/a 14n/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
Estradiol receptor beta (ERβ)


(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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n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human estrogen receptor beta (ERbeta)


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))
BDBM50145498
PNG
((2S,3R)-3-Cycloheptyl-2-[4-(2-piperidin-1-yl-ethox...)
Show SMILES Oc1ccc2O[C@H]([C@H](Sc2c1)C1CCCCCC1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H37NO3S/c30-23-12-15-25-26(20-23)33-28(22-8-4-1-2-5-9-22)27(32-25)21-10-13-24(14-11-21)31-19-18-29-16-6-3-7-17-29/h10-15,20,22,27-28,30H,1-9,16-19H2/t27-,28+/m0/s1
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n/an/a 21n/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
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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n/an/a 22n/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
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50145498
PNG
((2S,3R)-3-Cycloheptyl-2-[4-(2-piperidin-1-yl-ethox...)
Show SMILES Oc1ccc2O[C@H]([C@H](Sc2c1)C1CCCCCC1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H37NO3S/c30-23-12-15-25-26(20-23)33-28(22-8-4-1-2-5-9-22)27(32-25)21-10-13-24(14-11-21)31-19-18-29-16-6-3-7-17-29/h10-15,20,22,27-28,30H,1-9,16-19H2/t27-,28+/m0/s1
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n/an/a 28n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human estrogen receptor beta (ERbeta)


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
Estradiol receptor beta (ERβ)


(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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n/an/a 31n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human estrogen receptor beta (ERbeta)


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
Estradiol receptor beta (ERβ)


(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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n/an/a 34n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human estrogen receptor beta (ERbeta)


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))
BDBM50145488
PNG
((2S,3S)-3-Furan-2-yl-2-[4-(2-piperidin-1-yl-ethoxy...)
Show SMILES Oc1ccc2O[C@H]([C@H](Sc2c1)c1ccco1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C25H27NO4S/c27-19-8-11-21-23(17-19)31-25(22-5-4-15-29-22)24(30-21)18-6-9-20(10-7-18)28-16-14-26-12-2-1-3-13-26/h4-11,15,17,24-25,27H,1-3,12-14,16H2/t24-,25+/m0/s1
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n/an/a 35n/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
Estradiol receptor beta (ERβ)


(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 beta (ERbeta)


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
Estradiol receptor beta (ERβ)


(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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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human estrogen receptor beta (ERbeta)


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
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50145497
PNG
((2S,3R)-3-tert-Butyl-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/c1-25(2,3)24-23(29-21-12-9-19(27)17-22(21)30-24)18-7-10-20(11-8-18)28-16-15-26-13-5-4-6-14-26/h7-12,17,23-24,27H,4-6,13-16H2,1-3H3/t23-,24-/m0/s1
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n/an/a 43n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human estrogen receptor beta (ERbeta)


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
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50145485
PNG
((2S,3R)-3-Benzyl-2-[4-(2-piperidin-1-yl-ethoxy)-ph...)
Show SMILES Oc1ccc2O[C@H]([C@@H](Cc3ccccc3)Sc2c1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H31NO3S/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/h1,3-4,7-14,20,27-28,30H,2,5-6,15-19H2/t27-,28+/m1/s1
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n/an/a 60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human estrogen receptor beta (ERbeta)


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))
BDBM50145485
PNG
((2S,3R)-3-Benzyl-2-[4-(2-piperidin-1-yl-ethoxy)-ph...)
Show SMILES Oc1ccc2O[C@H]([C@@H](Cc3ccccc3)Sc2c1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H31NO3S/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/h1,3-4,7-14,20,27-28,30H,2,5-6,15-19H2/t27-,28+/m1/s1
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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
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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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
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




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




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
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50145491
PNG
((2S,3R)-3-Isopropyl-2-[4-(2-piperidin-1-yl-ethoxy)...)
Show SMILES CC(C)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C24H31NO3S/c1-17(2)24-23(28-21-11-8-19(26)16-22(21)29-24)18-6-9-20(10-7-18)27-15-14-25-12-4-3-5-13-25/h6-11,16-17,23-24,26H,3-5,12-15H2,1-2H3/t23-,24+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human estrogen receptor beta (ERbeta)


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))
BDBM50145491
PNG
((2S,3R)-3-Isopropyl-2-[4-(2-piperidin-1-yl-ethoxy)...)
Show SMILES CC(C)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C24H31NO3S/c1-17(2)24-23(28-21-11-8-19(26)16-22(21)29-24)18-6-9-20(10-7-18)27-15-14-25-12-4-3-5-13-25/h6-11,16-17,23-24,26H,3-5,12-15H2,1-2H3/t23-,24+/m0/s1
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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
Estrogen receptor


(Homo sapiens (Human))
BDBM50145497
PNG
((2S,3R)-3-tert-Butyl-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/c1-25(2,3)24-23(29-21-12-9-19(27)17-22(21)30-24)18-7-10-20(11-8-18)28-16-15-26-13-5-4-6-14-26/h7-12,17,23-24,27H,4-6,13-16H2,1-3H3/t23-,24-/m0/s1
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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
Estradiol receptor beta (ERβ)


(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 estrogen receptor beta (ERbeta)


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
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50145487
PNG
((2S,3S)-2-[4-(2-Piperidin-1-yl-ethoxy)-phenyl]-3-t...)
Show SMILES Oc1ccc2O[C@H]([C@H](Sc2c1)c1cccs1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C25H27NO3S2/c27-19-8-11-21-23(17-19)31-25(22-5-4-16-30-22)24(29-21)18-6-9-20(10-7-18)28-15-14-26-12-2-1-3-13-26/h4-11,16-17,24-25,27H,1-3,12-15H2/t24-,25+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human estrogen receptor beta (ERbeta)


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))
BDBM50145488
PNG
((2S,3S)-3-Furan-2-yl-2-[4-(2-piperidin-1-yl-ethoxy...)
Show SMILES Oc1ccc2O[C@H]([C@H](Sc2c1)c1ccco1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C25H27NO4S/c27-19-8-11-21-23(17-19)31-25(22-5-4-15-29-22)24(30-21)18-6-9-20(10-7-18)28-16-14-26-12-2-1-3-13-26/h4-11,15,17,24-25,27H,1-3,12-14,16H2/t24-,25+/m0/s1
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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
Estradiol receptor beta (ERβ)


(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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Curated by ChEMBL


Assay Description
Binding affinity towards human estrogen receptor beta (ERbeta)


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
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50145488
PNG
((2S,3S)-3-Furan-2-yl-2-[4-(2-piperidin-1-yl-ethoxy...)
Show SMILES Oc1ccc2O[C@H]([C@H](Sc2c1)c1ccco1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C25H27NO4S/c27-19-8-11-21-23(17-19)31-25(22-5-4-15-29-22)24(30-21)18-6-9-20(10-7-18)28-16-14-26-12-2-1-3-13-26/h4-11,15,17,24-25,27H,1-3,12-14,16H2/t24-,25+/m0/s1
PDB

UniProtKB/SwissProt

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n/an/a 361n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human estrogen receptor beta (ERbeta)


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))
BDBM50145494
PNG
((2S,3R)-2-[4-(2-Piperidin-1-yl-ethoxy)-phenyl]-3-p...)
Show SMILES Oc1ccc2O[C@H]([C@H](Sc2c1)c1ccncc1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C26H28N2O3S/c29-21-6-9-23-24(18-21)32-26(20-10-12-27-13-11-20)25(31-23)19-4-7-22(8-5-19)30-17-16-28-14-2-1-3-15-28/h4-13,18,25-26,29H,1-3,14-17H2/t25-,26+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
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n/an/a 490n/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))
BDBM50145495
PNG
((2S,3R)-2-[4-(2-Piperidin-1-yl-ethoxy)-phenyl]-3-p...)
Show SMILES Oc1ccc2O[C@H]([C@H](Sc2c1)c1cccnc1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C26H28N2O3S/c29-21-8-11-23-24(17-21)32-26(20-5-4-12-27-18-20)25(31-23)19-6-9-22(10-7-19)30-16-15-28-13-2-1-3-14-28/h4-12,17-18,25-26,29H,1-3,13-16H2/t25-,26+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
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n/an/a 542n/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
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50145494
PNG
((2S,3R)-2-[4-(2-Piperidin-1-yl-ethoxy)-phenyl]-3-p...)
Show SMILES Oc1ccc2O[C@H]([C@H](Sc2c1)c1ccncc1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C26H28N2O3S/c29-21-6-9-23-24(18-21)32-26(20-10-12-27-13-11-20)25(31-23)19-4-7-22(8-5-19)30-17-16-28-14-2-1-3-15-28/h4-13,18,25-26,29H,1-3,14-17H2/t25-,26+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
UniChem
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n/an/a 8.20E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human estrogen receptor beta (ERbeta)


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
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50145495
PNG
((2S,3R)-2-[4-(2-Piperidin-1-yl-ethoxy)-phenyl]-3-p...)
Show SMILES Oc1ccc2O[C@H]([C@H](Sc2c1)c1cccnc1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C26H28N2O3S/c29-21-8-11-23-24(17-21)32-26(20-5-4-12-27-18-20)25(31-23)19-6-9-22(10-7-19)30-16-15-28-13-2-1-3-14-28/h4-12,17-18,25-26,29H,1-3,13-16H2/t25-,26+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8.25E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human estrogen receptor beta (ERbeta)


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