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PubMed code 15006374

Compile data set for download or QSAR
Found 54 hits of Enzyme Inhibition Constant Data   
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 beta


(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 against human estrogen receptor beta (ER beta) in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [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 1.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor alpha in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


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



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor alpha in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor beta


(Homo sapiens (Human))		BDBM23451
PNG
(5,14-dihydroxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}....)
Show SMILES Oc1ccc2c(c1)oc1c2c(=O)oc2cc(O)ccc12
Show InChI InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
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n/an/a 2n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM50141155
PNG
((2S,3S)-3-(4-Hydroxy-phenyl)-2-[4-(2-piperidin-1-y...)
Show SMILES Oc1ccc(cc1)[C@@H]1Cc2ccc(O)cc2O[C@@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H31NO4/c30-23-9-4-20(5-10-23)26-18-22-6-11-24(31)19-27(22)33-28(26)21-7-12-25(13-8-21)32-17-16-29-14-2-1-3-15-29/h4-13,19,26,28,30-31H,1-3,14-18H2/t26-,28+/m0/s1
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n/an/a 6.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor alpha in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50141155
PNG
((2S,3S)-3-(4-Hydroxy-phenyl)-2-[4-(2-piperidin-1-y...)
Show SMILES Oc1ccc(cc1)[C@@H]1Cc2ccc(O)cc2O[C@@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H31NO4/c30-23-9-4-20(5-10-23)26-18-22-6-11-24(31)19-27(22)33-28(26)21-7-12-25(13-8-21)32-17-16-29-14-2-1-3-15-29/h4-13,19,26,28,30-31H,1-3,14-18H2/t26-,28+/m0/s1
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n/an/a 8.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM23451
PNG
(5,14-dihydroxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}....)
Show SMILES Oc1ccc2c(c1)oc1c2c(=O)oc2cc(O)ccc12
Show InChI InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor alpha in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor beta


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



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM50141158
PNG
((2S,3S)-7-Hydroxy-3-(4-hydroxy-phenyl)-5-methyl-2-...)
Show SMILES Cc1cc(O)cc2O[C@@H]([C@@H](C(=O)c12)c1ccc(O)cc1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C29H31NO5/c1-19-17-23(32)18-25-26(19)28(33)27(20-5-9-22(31)10-6-20)29(35-25)21-7-11-24(12-8-21)34-16-15-30-13-3-2-4-14-30/h5-12,17-18,27,29,31-32H,2-4,13-16H2,1H3/t27-,29-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor alpha in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50141163
PNG
((2S,3S)-7-Hydroxy-3-(4-hydroxy-phenyl)-2-[4-(2-pip...)
Show SMILES Oc1ccc(cc1)[C@H]1[C@H](Oc2cc(O)ccc2C1=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H29NO5/c30-21-8-4-19(5-9-21)26-27(32)24-13-10-22(31)18-25(24)34-28(26)20-6-11-23(12-7-20)33-17-16-29-14-2-1-3-15-29/h4-13,18,26,28,30-31H,1-3,14-17H2/t26-,28-/m1/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 against human estrogen receptor alpha in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50141154
PNG
((2S,3R)-7-Hydroxy-3-(4-hydroxy-phenyl)-2-[4-(2-pip...)
Show SMILES Oc1ccc(cc1)[C@@H]1[C@H](Oc2cc(O)ccc2C1=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H29NO5/c30-21-8-4-19(5-9-21)26-27(32)24-13-10-22(31)18-25(24)34-28(26)20-6-11-23(12-7-20)33-17-16-29-14-2-1-3-15-29/h4-13,18,26,28,30-31H,1-3,14-17H2/t26-,28+/m0/s1
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n/an/a 49n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor alpha in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50141164
PNG
((2S,3S)-5-Chloro-7-hydroxy-3-(4-hydroxy-phenyl)-2-...)
Show SMILES Oc1ccc(cc1)[C@H]1[C@H](Oc2cc(O)cc(Cl)c2C1=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H28ClNO5/c29-23-16-21(32)17-24-26(23)27(33)25(18-4-8-20(31)9-5-18)28(35-24)19-6-10-22(11-7-19)34-15-14-30-12-2-1-3-13-30/h4-11,16-17,25,28,31-32H,1-3,12-15H2/t25-,28-/m1/s1
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n/an/a 58n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor alpha in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50141165
PNG
((2S,3S)-5-Ethyl-7-hydroxy-3-(4-hydroxy-phenyl)-2-[...)
Show SMILES CCc1cc(O)cc2O[C@@H]([C@@H](C(=O)c12)c1ccc(O)cc1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C30H33NO5/c1-2-20-18-24(33)19-26-27(20)29(34)28(21-6-10-23(32)11-7-21)30(36-26)22-8-12-25(13-9-22)35-17-16-31-14-4-3-5-15-31/h6-13,18-19,28,30,32-33H,2-5,14-17H2,1H3/t28-,30-/m1/s1
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n/an/a 68n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor alpha in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50141160
PNG
((2S,3S)-7-Hydroxy-3-(4-hydroxy-phenyl)-5-pentyl-2-...)
Show SMILES CCCCCc1cc(O)cc2O[C@@H]([C@@H](C(=O)c12)c1ccc(O)cc1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C33H39NO5/c1-2-3-5-8-25-21-27(36)22-29-30(25)32(37)31(23-9-13-26(35)14-10-23)33(39-29)24-11-15-28(16-12-24)38-20-19-34-17-6-4-7-18-34/h9-16,21-22,31,33,35-36H,2-8,17-20H2,1H3/t31-,33-/m1/s1
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n/an/a 71n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor alpha in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50141156
PNG
((2S,3S)-7-Hydroxy-3-isopropyl-2-[4-(2-piperidin-1-...)
Show SMILES CC(C)[C@H]1[C@H](Oc2cc(O)ccc2C1=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C25H31NO4/c1-17(2)23-24(28)21-11-8-19(27)16-22(21)30-25(23)18-6-9-20(10-7-18)29-15-14-26-12-4-3-5-13-26/h6-11,16-17,23,25,27H,3-5,12-15H2,1-2H3/t23-,25-/m1/s1
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n/an/a 89n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor alpha in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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n/an/a 92n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor alpha in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM50141162
PNG
((2S,3S)-5-Fluoro-7-hydroxy-3-(4-hydroxy-phenyl)-2-...)
Show SMILES Oc1ccc(cc1)[C@H]1[C@H](Oc2cc(O)cc(F)c2C1=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H28FNO5/c29-23-16-21(32)17-24-26(23)27(33)25(18-4-8-20(31)9-5-18)28(35-24)19-6-10-22(11-7-19)34-15-14-30-12-2-1-3-13-30/h4-11,16-17,25,28,31-32H,1-3,12-15H2/t25-,28-/m1/s1
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n/an/a 105n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor alpha in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50141153
PNG
((2S,3R)-7-Hydroxy-3-isopropyl-2-[4-(2-piperidin-1-...)
Show SMILES CC(C)[C@@H]1[C@H](Oc2cc(O)ccc2C1=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C25H31NO4/c1-17(2)23-24(28)21-11-8-19(27)16-22(21)30-25(23)18-6-9-20(10-7-18)29-15-14-26-12-4-3-5-13-26/h6-11,16-17,23,25,27H,3-5,12-15H2,1-2H3/t23-,25+/m0/s1
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n/an/a 109n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor alpha in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50141174
PNG
((2S,3S)-7-Hydroxy-3-(4-hydroxy-2-methoxy-phenyl)-2...)
Show SMILES COc1cc(O)ccc1[C@H]1[C@H](Oc2cc(O)ccc2C1=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C29H31NO6/c1-34-25-17-20(31)7-11-23(25)27-28(33)24-12-8-21(32)18-26(24)36-29(27)19-5-9-22(10-6-19)35-16-15-30-13-3-2-4-14-30/h5-12,17-18,27,29,31-32H,2-4,13-16H2,1H3/t27-,29-/m1/s1
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n/an/a 149n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor alpha in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50141165
PNG
((2S,3S)-5-Ethyl-7-hydroxy-3-(4-hydroxy-phenyl)-2-[...)
Show SMILES CCc1cc(O)cc2O[C@@H]([C@@H](C(=O)c12)c1ccc(O)cc1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C30H33NO5/c1-2-20-18-24(33)19-26-27(20)29(34)28(21-6-10-23(32)11-7-21)30(36-26)22-8-12-25(13-9-22)35-17-16-31-14-4-3-5-15-31/h6-13,18-19,28,30,32-33H,2-5,14-17H2,1H3/t28-,30-/m1/s1
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n/an/a 152n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50141173
PNG
((2S,3S)-3-(4-Hydroxy-phenyl)-2-[4-(2-piperidin-1-y...)
Show SMILES Oc1ccc(cc1)[C@H]1[C@H](Oc2ccccc2C1=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H29NO4/c30-22-12-8-20(9-13-22)26-27(31)24-6-2-3-7-25(24)33-28(26)21-10-14-23(15-11-21)32-19-18-29-16-4-1-5-17-29/h2-3,6-15,26,28,30H,1,4-5,16-19H2/t26-,28-/m1/s1
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n/an/a 179n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor alpha in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50141172
PNG
((2S,3S)-7-Hydroxy-3-(4-hydroxy-phenyl)-2-[4-(2-pip...)
Show SMILES CCCc1cc(O)cc2O[C@@H]([C@@H](C(=O)c12)c1ccc(O)cc1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C31H35NO5/c1-2-6-23-19-25(34)20-27-28(23)30(35)29(21-7-11-24(33)12-8-21)31(37-27)22-9-13-26(14-10-22)36-18-17-32-15-4-3-5-16-32/h7-14,19-20,29,31,33-34H,2-6,15-18H2,1H3/t29-,31-/m1/s1
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n/an/a 207n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM23420
PNG
(7,4′-Dihydroxy-isoflavone (3a) | 7-hydroxy-3...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)ccc2c1=O
Show InChI InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
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n/an/a 303n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50141168
PNG
((2S,3S)-7-Hydroxy-3-(4-hydroxy-3-methoxy-phenyl)-2...)
Show SMILES COc1cc(ccc1O)[C@H]1[C@H](Oc2cc(O)ccc2C1=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C29H31NO6/c1-34-26-17-20(7-12-24(26)32)27-28(33)23-11-8-21(31)18-25(23)36-29(27)19-5-9-22(10-6-19)35-16-15-30-13-3-2-4-14-30/h5-12,17-18,27,29,31-32H,2-4,13-16H2,1H3/t27-,29-/m1/s1
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n/an/a 413n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor alpha in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50141160
PNG
((2S,3S)-7-Hydroxy-3-(4-hydroxy-phenyl)-5-pentyl-2-...)
Show SMILES CCCCCc1cc(O)cc2O[C@@H]([C@@H](C(=O)c12)c1ccc(O)cc1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C33H39NO5/c1-2-3-5-8-25-21-27(36)22-29-30(25)32(37)31(23-9-13-26(35)14-10-23)33(39-29)24-11-15-28(16-12-24)38-20-19-34-17-6-4-7-18-34/h9-16,21-22,31,33,35-36H,2-8,17-20H2,1H3/t31-,33-/m1/s1
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n/an/a 454n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50141170
PNG
((2S,3S)-7-Hydroxy-2,3-bis-(4-hydroxy-phenyl)-chrom...)
Show SMILES Oc1ccc(cc1)[C@H]1Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(O)cc1
Show InChI InChI=1S/C21H16O5/c22-14-5-1-12(2-6-14)19-20(25)17-10-9-16(24)11-18(17)26-21(19)13-3-7-15(23)8-4-13/h1-11,19,21-24H/t19-,21-/m1/s1
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n/an/a 490n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor alpha in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50141173
PNG
((2S,3S)-3-(4-Hydroxy-phenyl)-2-[4-(2-piperidin-1-y...)
Show SMILES Oc1ccc(cc1)[C@H]1[C@H](Oc2ccccc2C1=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H29NO4/c30-22-12-8-20(9-13-22)26-27(31)24-6-2-3-7-25(24)33-28(26)21-10-14-23(15-11-21)32-19-18-29-16-4-1-5-17-29/h2-3,6-15,26,28,30H,1,4-5,16-19H2/t26-,28-/m1/s1
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n/an/a 510n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50141167
PNG
((2S,3S)-7-Hydroxy-3-phenyl-2-[4-(2-piperidin-1-yl-...)
Show SMILES Oc1ccc2C(=O)[C@H]([C@H](Oc2c1)c1ccc(OCCN2CCCCC2)cc1)c1ccccc1
Show InChI InChI=1S/C28H29NO4/c30-22-11-14-24-25(19-22)33-28(26(27(24)31)20-7-3-1-4-8-20)21-9-12-23(13-10-21)32-18-17-29-15-5-2-6-16-29/h1,3-4,7-14,19,26,28,30H,2,5-6,15-18H2/t26-,28-/m1/s1
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n/an/a 531n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor alpha in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50141158
PNG
((2S,3S)-7-Hydroxy-3-(4-hydroxy-phenyl)-5-methyl-2-...)
Show SMILES Cc1cc(O)cc2O[C@@H]([C@@H](C(=O)c12)c1ccc(O)cc1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C29H31NO5/c1-19-17-23(32)18-25-26(19)28(33)27(20-5-9-22(31)10-6-20)29(35-25)21-7-11-24(12-8-21)34-16-15-30-13-3-2-4-14-30/h5-12,17-18,27,29,31-32H,2-4,13-16H2,1H3/t27-,29-/m1/s1
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n/an/a 546n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50141161
PNG
((2S,3S)-5,7-Dihydroxy-3-methyl-2-[4-(2-piperidin-1...)
Show SMILES C[C@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C23H27NO5/c1-15-22(27)21-19(26)13-17(25)14-20(21)29-23(15)16-5-7-18(8-6-16)28-12-11-24-9-3-2-4-10-24/h5-8,13-15,23,25-26H,2-4,9-12H2,1H3/t15-,23+/m1/s1
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n/an/a 551n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor alpha in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50141170
PNG
((2S,3S)-7-Hydroxy-2,3-bis-(4-hydroxy-phenyl)-chrom...)
Show SMILES Oc1ccc(cc1)[C@H]1Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(O)cc1
Show InChI InChI=1S/C21H16O5/c22-14-5-1-12(2-6-14)19-20(25)17-10-9-16(24)11-18(17)26-21(19)13-3-7-15(23)8-4-13/h1-11,19,21-24H/t19-,21-/m1/s1
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n/an/a 598n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50141172
PNG
((2S,3S)-7-Hydroxy-3-(4-hydroxy-phenyl)-2-[4-(2-pip...)
Show SMILES CCCc1cc(O)cc2O[C@@H]([C@@H](C(=O)c12)c1ccc(O)cc1)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C31H35NO5/c1-2-6-23-19-25(34)20-27-28(23)30(35)29(21-7-11-24(33)12-8-21)31(37-27)22-9-13-26(14-10-22)36-18-17-32-15-4-3-5-16-32/h7-14,19-20,29,31,33-34H,2-6,15-18H2,1H3/t29-,31-/m1/s1
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n/an/a 652n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor alpha in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50141159
PNG
((2S,3R,4R)-3-(4-Hydroxy-phenyl)-2-[4-(2-piperidin-...)
Show SMILES O[C@@H]1[C@H]([C@H](Oc2cc(O)ccc12)c1ccc(OCCN2CCCCC2)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C28H31NO5/c30-21-8-4-19(5-9-21)26-27(32)24-13-10-22(31)18-25(24)34-28(26)20-6-11-23(12-7-20)33-17-16-29-14-2-1-3-15-29/h4-13,18,26-28,30-32H,1-3,14-17H2/t26-,27+,28-/m1/s1
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n/an/a 929n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor alpha in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50141153
PNG
((2S,3R)-7-Hydroxy-3-isopropyl-2-[4-(2-piperidin-1-...)
Show SMILES CC(C)[C@@H]1[C@H](Oc2cc(O)ccc2C1=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C25H31NO4/c1-17(2)23-24(28)21-11-8-19(27)16-22(21)30-25(23)18-6-9-20(10-7-18)29-15-14-26-12-4-3-5-13-26/h6-11,16-17,23,25,27H,3-5,12-15H2,1-2H3/t23-,25+/m0/s1
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n/an/a 930n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50141166
PNG
((2S,3R)-7-Hydroxy-3-(4-hydroxy-phenyl)-2-[4-(2-pip...)
Show SMILES Oc1ccc(cc1)[C@H]1[C@H](Oc2cc(O)ccc2C1N=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H30N2O5/c31-21-8-4-19(5-9-21)26-27(29-33)24-13-10-22(32)18-25(24)35-28(26)20-6-11-23(12-7-20)34-17-16-30-14-2-1-3-15-30/h4-13,18,26-28,31-32H,1-3,14-17H2/t26-,27?,28-/m1/s1
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n/an/a 1.04E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor alpha in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50141157
PNG
((2S,3S)-7-Hydroxy-3-(4-hydroxy-3,5-dimethyl-phenyl...)
Show SMILES Cc1cc(cc(C)c1O)[C@H]1[C@H](Oc2cc(O)ccc2C1=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C30H33NO5/c1-19-16-22(17-20(2)28(19)33)27-29(34)25-11-8-23(32)18-26(25)36-30(27)21-6-9-24(10-7-21)35-15-14-31-12-4-3-5-13-31/h6-11,16-18,27,30,32-33H,3-5,12-15H2,1-2H3/t27-,30-/m1/s1
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n/an/a 1.05E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor alpha in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50141156
PNG
((2S,3S)-7-Hydroxy-3-isopropyl-2-[4-(2-piperidin-1-...)
Show SMILES CC(C)[C@H]1[C@H](Oc2cc(O)ccc2C1=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C25H31NO4/c1-17(2)23-24(28)21-11-8-19(27)16-22(21)30-25(23)18-6-9-20(10-7-18)29-15-14-26-12-4-3-5-13-26/h6-11,16-17,23,25,27H,3-5,12-15H2,1-2H3/t23-,25-/m1/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50141161
PNG
((2S,3S)-5,7-Dihydroxy-3-methyl-2-[4-(2-piperidin-1...)
Show SMILES C[C@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C23H27NO5/c1-15-22(27)21-19(26)13-17(25)14-20(21)29-23(15)16-5-7-18(8-6-16)28-12-11-24-9-3-2-4-10-24/h5-8,13-15,23,25-26H,2-4,9-12H2,1H3/t15-,23+/m1/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50141164
PNG
((2S,3S)-5-Chloro-7-hydroxy-3-(4-hydroxy-phenyl)-2-...)
Show SMILES Oc1ccc(cc1)[C@H]1[C@H](Oc2cc(O)cc(Cl)c2C1=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H28ClNO5/c29-23-16-21(32)17-24-26(23)27(33)25(18-4-8-20(31)9-5-18)28(35-24)19-6-10-22(11-7-19)34-15-14-30-12-2-1-3-13-30/h4-11,16-17,25,28,31-32H,1-3,12-15H2/t25-,28-/m1/s1
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n/an/a 1.27E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50141174
PNG
((2S,3S)-7-Hydroxy-3-(4-hydroxy-2-methoxy-phenyl)-2...)
Show SMILES COc1cc(O)ccc1[C@H]1[C@H](Oc2cc(O)ccc2C1=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C29H31NO6/c1-34-25-17-20(31)7-11-23(25)27-28(33)24-12-8-21(32)18-26(24)36-29(27)19-5-9-22(10-6-19)35-16-15-30-13-3-2-4-14-30/h5-12,17-18,27,29,31-32H,2-4,13-16H2,1H3/t27-,29-/m1/s1
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n/an/a 1.36E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50141171
PNG
((2S,3R)-7-Hydroxy-3-methyl-2-[4-(2-piperidin-1-yl-...)
Show SMILES C[C@@H]1[C@H](Oc2cc(O)ccc2C1=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C23H27NO4/c1-16-22(26)20-10-7-18(25)15-21(20)28-23(16)17-5-8-19(9-6-17)27-14-13-24-11-3-2-4-12-24/h5-10,15-16,23,25H,2-4,11-14H2,1H3/t16-,23-/m0/s1
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n/an/a 1.42E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor alpha in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50141154
PNG
((2S,3R)-7-Hydroxy-3-(4-hydroxy-phenyl)-2-[4-(2-pip...)
Show SMILES Oc1ccc(cc1)[C@@H]1[C@H](Oc2cc(O)ccc2C1=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H29NO5/c30-21-8-4-19(5-9-21)26-27(32)24-13-10-22(31)18-25(24)34-28(26)20-6-11-23(12-7-20)33-17-16-29-14-2-1-3-15-29/h4-13,18,26,28,30-31H,1-3,14-17H2/t26-,28+/m0/s1
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n/an/a 1.95E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50141163
PNG
((2S,3S)-7-Hydroxy-3-(4-hydroxy-phenyl)-2-[4-(2-pip...)
Show SMILES Oc1ccc(cc1)[C@H]1[C@H](Oc2cc(O)ccc2C1=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H29NO5/c30-21-8-4-19(5-9-21)26-27(32)24-13-10-22(31)18-25(24)34-28(26)20-6-11-23(12-7-20)33-17-16-29-14-2-1-3-15-29/h4-13,18,26,28,30-31H,1-3,14-17H2/t26-,28-/m1/s1
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n/an/a 2.05E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM23420
PNG
(7,4′-Dihydroxy-isoflavone (3a) | 7-hydroxy-3...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)ccc2c1=O
Show InChI InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
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n/an/a 2.16E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor alpha in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50141169
PNG
((2S,3S)-7-Hydroxy-3-methyl-2-[4-(2-piperidin-1-yl-...)
Show SMILES C[C@H]1[C@H](Oc2cc(O)ccc2C1=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C23H27NO4/c1-16-22(26)20-10-7-18(25)15-21(20)28-23(16)17-5-8-19(9-6-17)27-14-13-24-11-3-2-4-12-24/h5-10,15-16,23,25H,2-4,11-14H2,1H3/t16-,23+/m1/s1
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n/an/a 3.56E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor alpha in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50141162
PNG
((2S,3S)-5-Fluoro-7-hydroxy-3-(4-hydroxy-phenyl)-2-...)
Show SMILES Oc1ccc(cc1)[C@H]1[C@H](Oc2cc(O)cc(F)c2C1=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H28FNO5/c29-23-16-21(32)17-24-26(23)27(33)25(18-4-8-20(31)9-5-18)28(35-24)19-6-10-22(11-7-19)34-15-14-30-12-2-1-3-13-30/h4-11,16-17,25,28,31-32H,1-3,12-15H2/t25-,28-/m1/s1
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n/an/a 5.39E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50141169
PNG
((2S,3S)-7-Hydroxy-3-methyl-2-[4-(2-piperidin-1-yl-...)
Show SMILES C[C@H]1[C@H](Oc2cc(O)ccc2C1=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C23H27NO4/c1-16-22(26)20-10-7-18(25)15-21(20)28-23(16)17-5-8-19(9-6-17)27-14-13-24-11-3-2-4-12-24/h5-10,15-16,23,25H,2-4,11-14H2,1H3/t16-,23+/m1/s1
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n/an/a 5.65E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50141159
PNG
((2S,3R,4R)-3-(4-Hydroxy-phenyl)-2-[4-(2-piperidin-...)
Show SMILES O[C@@H]1[C@H]([C@H](Oc2cc(O)ccc12)c1ccc(OCCN2CCCCC2)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C28H31NO5/c30-21-8-4-19(5-9-21)26-27(32)24-13-10-22(31)18-25(24)34-28(26)20-6-11-23(12-7-20)33-17-16-29-14-2-1-3-15-29/h4-13,18,26-28,30-32H,1-3,14-17H2/t26-,27+,28-/m1/s1
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n/an/a 7.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50141166
PNG
((2S,3R)-7-Hydroxy-3-(4-hydroxy-phenyl)-2-[4-(2-pip...)
Show SMILES Oc1ccc(cc1)[C@H]1[C@H](Oc2cc(O)ccc2C1N=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H30N2O5/c31-21-8-4-19(5-9-21)26-27(29-33)24-13-10-22(32)18-25(24)35-28(26)20-6-11-23(12-7-20)34-17-16-30-14-2-1-3-15-30/h4-13,18,26-28,31-32H,1-3,14-17H2/t26-,27?,28-/m1/s1
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n/an/a 8.61E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50141157
PNG
((2S,3S)-7-Hydroxy-3-(4-hydroxy-3,5-dimethyl-phenyl...)
Show SMILES Cc1cc(cc(C)c1O)[C@H]1[C@H](Oc2cc(O)ccc2C1=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C30H33NO5/c1-19-16-22(17-20(2)28(19)33)27-29(34)25-11-8-23(32)18-26(25)36-30(27)21-6-9-24(10-7-21)35-15-14-31-12-4-3-5-13-31/h6-11,16-18,27,30,32-33H,3-5,12-15H2,1-2H3/t27-,30-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50141167
PNG
((2S,3S)-7-Hydroxy-3-phenyl-2-[4-(2-piperidin-1-yl-...)
Show SMILES Oc1ccc2C(=O)[C@H]([C@H](Oc2c1)c1ccc(OCCN2CCCCC2)cc1)c1ccccc1
Show InChI InChI=1S/C28H29NO4/c30-22-11-14-24-25(19-22)33-28(26(27(24)31)20-7-3-1-4-8-20)21-9-12-23(13-10-21)32-18-17-29-15-5-2-6-16-29/h1,3-4,7-14,19,26,28,30H,2,5-6,15-18H2/t26-,28-/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50141168
PNG
((2S,3S)-7-Hydroxy-3-(4-hydroxy-3-methoxy-phenyl)-2...)
Show SMILES COc1cc(ccc1O)[C@H]1[C@H](Oc2cc(O)ccc2C1=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C29H31NO6/c1-34-26-17-20(7-12-24(26)32)27-28(33)23-11-8-21(31)18-25(23)36-29(27)19-5-9-22(10-6-19)35-16-15-30-13-3-2-4-14-30/h5-12,17-18,27,29,31-32H,2-4,13-16H2,1H3/t27-,29-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50141171
PNG
((2S,3R)-7-Hydroxy-3-methyl-2-[4-(2-piperidin-1-yl-...)
Show SMILES C[C@@H]1[C@H](Oc2cc(O)ccc2C1=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C23H27NO4/c1-16-22(26)20-10-7-18(25)15-21(20)28-23(16)17-5-8-19(9-6-17)27-14-13-24-11-3-2-4-12-24/h5-10,15-16,23,25H,2-4,11-14H2,1H3/t16-,23-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay

Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%