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Compile Data Set for Download or QSAR

Found 26 hits Enz. Inhib. hit(s) with all data for entry = 50016324   
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 0.890n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitino of [3H]-17-beta-estradiol binding to human estrogen receptor alpha


Bioorg Med Chem Lett 15: 2891-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.111
BindingDB Entry DOI: 10.7270/Q2JW8DDX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 1.60n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of [3H]-17-beta-estradiol binding to human estrogen receptor beta


Bioorg Med Chem Lett 15: 2891-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.111
BindingDB Entry DOI: 10.7270/Q2JW8DDX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50167734
PNG
(10-[4-(2-Piperidin-1-yl-ethoxy)-benzyl]-10H-benzo[...)
Show SMILES Oc1ccc2c(c1)sc1c3cc(O)ccc3n(Cc3ccc(OCCN4CCCCC4)cc3)c21
Show InChI InChI=1S/C28H28N2O3S/c31-20-7-11-25-24(16-20)28-27(23-10-6-21(32)17-26(23)34-28)30(25)18-19-4-8-22(9-5-19)33-15-14-29-12-2-1-3-13-29/h4-11,16-17,31-32H,1-3,12-15,18H2
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n/an/a 2.84n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitino of [3H]-17-beta-estradiol binding to human estrogen receptor alpha


Bioorg Med Chem Lett 15: 2891-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.111
BindingDB Entry DOI: 10.7270/Q2JW8DDX
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50167736
PNG
(10-[4-(2-Azepan-1-yl-ethoxy)-benzyl]-10H-benzo[4,5...)
Show SMILES Oc1ccc2c(c1)sc1c3cc(O)ccc3n(Cc3ccc(OCCN4CCCCCC4)cc3)c21
Show InChI InChI=1S/C29H30N2O3S/c32-21-8-12-26-25(17-21)29-28(24-11-7-22(33)18-27(24)35-29)31(26)19-20-5-9-23(10-6-20)34-16-15-30-13-3-1-2-4-14-30/h5-12,17-18,32-33H,1-4,13-16,19H2
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n/an/a 3.34n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitino of [3H]-17-beta-estradiol binding to human estrogen receptor alpha


Bioorg Med Chem Lett 15: 2891-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.111
BindingDB Entry DOI: 10.7270/Q2JW8DDX
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50167735
PNG
(10-[4-(2-Pyrrolidin-1-yl-ethoxy)-benzyl]-10H-benzo...)
Show SMILES Oc1ccc2c(c1)sc1c3cc(O)ccc3n(Cc3ccc(OCCN4CCCC4)cc3)c21
Show InChI InChI=1S/C27H26N2O3S/c30-19-6-10-24-23(15-19)27-26(22-9-5-20(31)16-25(22)33-27)29(24)17-18-3-7-21(8-4-18)32-14-13-28-11-1-2-12-28/h3-10,15-16,30-31H,1-2,11-14,17H2
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n/an/a 6n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitino of [3H]-17-beta-estradiol binding to human estrogen receptor alpha


Bioorg Med Chem Lett 15: 2891-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.111
BindingDB Entry DOI: 10.7270/Q2JW8DDX
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50167736
PNG
(10-[4-(2-Azepan-1-yl-ethoxy)-benzyl]-10H-benzo[4,5...)
Show SMILES Oc1ccc2c(c1)sc1c3cc(O)ccc3n(Cc3ccc(OCCN4CCCCCC4)cc3)c21
Show InChI InChI=1S/C29H30N2O3S/c32-21-8-12-26-25(17-21)29-28(24-11-7-22(33)18-27(24)35-29)31(26)19-20-5-9-23(10-6-20)34-16-15-30-13-3-1-2-4-14-30/h5-12,17-18,32-33H,1-4,13-16,19H2
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n/an/a 7.26n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of [3H]-17-beta-estradiol binding to human estrogen receptor beta


Bioorg Med Chem Lett 15: 2891-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.111
BindingDB Entry DOI: 10.7270/Q2JW8DDX
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50167738
PNG
(10-[4-(2-Morpholin-4-yl-ethoxy)-benzyl]-10H-benzo[...)
Show SMILES Oc1ccc2c(c1)sc1c3cc(O)ccc3n(Cc3ccc(OCCN4CCOCC4)cc3)c21
Show InChI InChI=1S/C27H26N2O4S/c30-19-4-8-24-23(15-19)27-26(22-7-3-20(31)16-25(22)34-27)29(24)17-18-1-5-21(6-2-18)33-14-11-28-9-12-32-13-10-28/h1-8,15-16,30-31H,9-14,17H2
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n/an/a 10n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitino of [3H]-17-beta-estradiol binding to human estrogen receptor alpha


Bioorg Med Chem Lett 15: 2891-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.111
BindingDB Entry DOI: 10.7270/Q2JW8DDX
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50167734
PNG
(10-[4-(2-Piperidin-1-yl-ethoxy)-benzyl]-10H-benzo[...)
Show SMILES Oc1ccc2c(c1)sc1c3cc(O)ccc3n(Cc3ccc(OCCN4CCCCC4)cc3)c21
Show InChI InChI=1S/C28H28N2O3S/c31-20-7-11-25-24(16-20)28-27(23-10-6-21(32)17-26(23)34-28)30(25)18-19-4-8-22(9-5-19)33-15-14-29-12-2-1-3-13-29/h4-11,16-17,31-32H,1-3,12-15,18H2
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n/an/a 11n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of [3H]-17-beta-estradiol binding to human estrogen receptor beta


Bioorg Med Chem Lett 15: 2891-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.111
BindingDB Entry DOI: 10.7270/Q2JW8DDX
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50167741
PNG
(10-[4-(2-Diethylamino-ethoxy)-benzyl]-10H-benzo[4,...)
Show SMILES CCN(CC)CCOc1ccc(Cn2c3ccc(O)cc3c3sc4cc(O)ccc4c23)cc1
Show InChI InChI=1S/C27H28N2O3S/c1-3-28(4-2)13-14-32-21-9-5-18(6-10-21)17-29-24-12-8-19(30)15-23(24)27-26(29)22-11-7-20(31)16-25(22)33-27/h5-12,15-16,30-31H,3-4,13-14,17H2,1-2H3
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n/an/a 16.4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of [3H]-17-beta-estradiol binding to human estrogen receptor beta


Bioorg Med Chem Lett 15: 2891-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.111
BindingDB Entry DOI: 10.7270/Q2JW8DDX
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50167732
PNG
(10-[4-(2-Azepan-1-yl-ethoxy)-benzyl]-10H-benzo[4,5...)
Show SMILES Oc1ccc2c(c1)sc1c3ccccc3n(Cc3ccc(OCCN4CCCCCC4)cc3)c21
Show InChI InChI=1S/C29H30N2O2S/c32-22-11-14-25-27(19-22)34-29-24-7-3-4-8-26(24)31(28(25)29)20-21-9-12-23(13-10-21)33-18-17-30-15-5-1-2-6-16-30/h3-4,7-14,19,32H,1-2,5-6,15-18,20H2
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n/an/a 16.6n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of [3H]-17-beta-estradiol binding to human estrogen receptor beta


Bioorg Med Chem Lett 15: 2891-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.111
BindingDB Entry DOI: 10.7270/Q2JW8DDX
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50167739
PNG
(10-[4-(2-Dimethylamino-ethoxy)-benzyl]-10H-benzo[4...)
Show SMILES CN(C)CCOc1ccc(Cn2c3ccc(O)cc3c3sc4cc(O)ccc4c23)cc1
Show InChI InChI=1S/C25H24N2O3S/c1-26(2)11-12-30-19-7-3-16(4-8-19)15-27-22-10-6-17(28)13-21(22)25-24(27)20-9-5-18(29)14-23(20)31-25/h3-10,13-14,28-29H,11-12,15H2,1-2H3
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n/an/a 18n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitino of [3H]-17-beta-estradiol binding to human estrogen receptor alpha


Bioorg Med Chem Lett 15: 2891-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.111
BindingDB Entry DOI: 10.7270/Q2JW8DDX
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50167732
PNG
(10-[4-(2-Azepan-1-yl-ethoxy)-benzyl]-10H-benzo[4,5...)
Show SMILES Oc1ccc2c(c1)sc1c3ccccc3n(Cc3ccc(OCCN4CCCCCC4)cc3)c21
Show InChI InChI=1S/C29H30N2O2S/c32-22-11-14-25-27(19-22)34-29-24-7-3-4-8-26(24)31(28(25)29)20-21-9-12-23(13-10-21)33-18-17-30-15-5-1-2-6-16-30/h3-4,7-14,19,32H,1-2,5-6,15-18,20H2
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n/an/a 18n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitino of [3H]-17-beta-estradiol binding to human estrogen receptor alpha


Bioorg Med Chem Lett 15: 2891-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.111
BindingDB Entry DOI: 10.7270/Q2JW8DDX
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50167735
PNG
(10-[4-(2-Pyrrolidin-1-yl-ethoxy)-benzyl]-10H-benzo...)
Show SMILES Oc1ccc2c(c1)sc1c3cc(O)ccc3n(Cc3ccc(OCCN4CCCC4)cc3)c21
Show InChI InChI=1S/C27H26N2O3S/c30-19-6-10-24-23(15-19)27-26(22-9-5-20(31)16-25(22)33-27)29(24)17-18-3-7-21(8-4-18)32-14-13-28-11-1-2-12-28/h3-10,15-16,30-31H,1-2,11-14,17H2
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n/an/a 20.2n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of [3H]-17-beta-estradiol binding to human estrogen receptor beta


Bioorg Med Chem Lett 15: 2891-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.111
BindingDB Entry DOI: 10.7270/Q2JW8DDX
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50167738
PNG
(10-[4-(2-Morpholin-4-yl-ethoxy)-benzyl]-10H-benzo[...)
Show SMILES Oc1ccc2c(c1)sc1c3cc(O)ccc3n(Cc3ccc(OCCN4CCOCC4)cc3)c21
Show InChI InChI=1S/C27H26N2O4S/c30-19-4-8-24-23(15-19)27-26(22-7-3-20(31)16-25(22)34-27)29(24)17-18-1-5-21(6-2-18)33-14-11-28-9-12-32-13-10-28/h1-8,15-16,30-31H,9-14,17H2
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n/an/a 21.4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of [3H]-17-beta-estradiol binding to human estrogen receptor beta


Bioorg Med Chem Lett 15: 2891-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.111
BindingDB Entry DOI: 10.7270/Q2JW8DDX
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50167737
PNG
(10-[4-(2-Diethylamino-ethoxy)-benzyl]-10H-benzo[4,...)
Show SMILES CCN(CC)CCOc1ccc(Cn2c3ccccc3c3sc4cc(O)ccc4c23)cc1
Show InChI InChI=1S/C27H28N2O2S/c1-3-28(4-2)15-16-31-21-12-9-19(10-13-21)18-29-24-8-6-5-7-22(24)27-26(29)23-14-11-20(30)17-25(23)32-27/h5-14,17,30H,3-4,15-16,18H2,1-2H3
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n/an/a 25n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of [3H]-17-beta-estradiol binding to human estrogen receptor beta


Bioorg Med Chem Lett 15: 2891-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.111
BindingDB Entry DOI: 10.7270/Q2JW8DDX
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50167742
PNG
(10-[4-(2-Pyrrolidin-1-yl-ethoxy)-benzyl]-10H-benzo...)
Show SMILES Oc1ccc2c(c1)sc1c3ccccc3n(Cc3ccc(OCCN4CCCC4)cc3)c21
Show InChI InChI=1S/C27H26N2O2S/c30-20-9-12-23-25(17-20)32-27-22-5-1-2-6-24(22)29(26(23)27)18-19-7-10-21(11-8-19)31-16-15-28-13-3-4-14-28/h1-2,5-12,17,30H,3-4,13-16,18H2
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n/an/a 27.2n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitino of [3H]-17-beta-estradiol binding to human estrogen receptor alpha


Bioorg Med Chem Lett 15: 2891-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.111
BindingDB Entry DOI: 10.7270/Q2JW8DDX
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50167739
PNG
(10-[4-(2-Dimethylamino-ethoxy)-benzyl]-10H-benzo[4...)
Show SMILES CN(C)CCOc1ccc(Cn2c3ccc(O)cc3c3sc4cc(O)ccc4c23)cc1
Show InChI InChI=1S/C25H24N2O3S/c1-26(2)11-12-30-19-7-3-16(4-8-19)15-27-22-10-6-17(28)13-21(22)25-24(27)20-9-5-18(29)14-23(20)31-25/h3-10,13-14,28-29H,11-12,15H2,1-2H3
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n/an/a 31n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of [3H]-17-beta-estradiol binding to human estrogen receptor beta


Bioorg Med Chem Lett 15: 2891-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.111
BindingDB Entry DOI: 10.7270/Q2JW8DDX
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50167741
PNG
(10-[4-(2-Diethylamino-ethoxy)-benzyl]-10H-benzo[4,...)
Show SMILES CCN(CC)CCOc1ccc(Cn2c3ccc(O)cc3c3sc4cc(O)ccc4c23)cc1
Show InChI InChI=1S/C27H28N2O3S/c1-3-28(4-2)13-14-32-21-9-5-18(6-10-21)17-29-24-12-8-19(30)15-23(24)27-26(29)22-11-7-20(31)16-25(22)33-27/h5-12,15-16,30-31H,3-4,13-14,17H2,1-2H3
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n/an/a 31.2n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitino of [3H]-17-beta-estradiol binding to human estrogen receptor alpha


Bioorg Med Chem Lett 15: 2891-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.111
BindingDB Entry DOI: 10.7270/Q2JW8DDX
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50167733
PNG
(10-[4-(2-Piperidin-1-yl-ethoxy)-benzyl]-10H-benzo[...)
Show SMILES Oc1ccc2c(c1)sc1c3ccccc3n(Cc3ccc(OCCN4CCCCC4)cc3)c21
Show InChI InChI=1S/C28H28N2O2S/c31-21-10-13-24-26(18-21)33-28-23-6-2-3-7-25(23)30(27(24)28)19-20-8-11-22(12-9-20)32-17-16-29-14-4-1-5-15-29/h2-3,6-13,18,31H,1,4-5,14-17,19H2
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n/an/a 35n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of [3H]-17-beta-estradiol binding to human estrogen receptor beta


Bioorg Med Chem Lett 15: 2891-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.111
BindingDB Entry DOI: 10.7270/Q2JW8DDX
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50167733
PNG
(10-[4-(2-Piperidin-1-yl-ethoxy)-benzyl]-10H-benzo[...)
Show SMILES Oc1ccc2c(c1)sc1c3ccccc3n(Cc3ccc(OCCN4CCCCC4)cc3)c21
Show InChI InChI=1S/C28H28N2O2S/c31-21-10-13-24-26(18-21)33-28-23-6-2-3-7-25(23)30(27(24)28)19-20-8-11-22(12-9-20)32-17-16-29-14-4-1-5-15-29/h2-3,6-13,18,31H,1,4-5,14-17,19H2
PDB

UniProtKB/SwissProt

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n/an/a 39n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitino of [3H]-17-beta-estradiol binding to human estrogen receptor alpha


Bioorg Med Chem Lett 15: 2891-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.111
BindingDB Entry DOI: 10.7270/Q2JW8DDX
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50167740
PNG
(10-[4-(2-Dimethylamino-ethoxy)-benzyl]-10H-benzo[4...)
Show SMILES CN(C)CCOc1ccc(Cn2c3ccccc3c3sc4cc(O)ccc4c23)cc1
Show InChI InChI=1S/C25H24N2O2S/c1-26(2)13-14-29-19-10-7-17(8-11-19)16-27-22-6-4-3-5-20(22)25-24(27)21-12-9-18(28)15-23(21)30-25/h3-12,15,28H,13-14,16H2,1-2H3
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n/an/a 45.6n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of [3H]-17-beta-estradiol binding to human estrogen receptor beta


Bioorg Med Chem Lett 15: 2891-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.111
BindingDB Entry DOI: 10.7270/Q2JW8DDX
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50167740
PNG
(10-[4-(2-Dimethylamino-ethoxy)-benzyl]-10H-benzo[4...)
Show SMILES CN(C)CCOc1ccc(Cn2c3ccccc3c3sc4cc(O)ccc4c23)cc1
Show InChI InChI=1S/C25H24N2O2S/c1-26(2)13-14-29-19-10-7-17(8-11-19)16-27-22-6-4-3-5-20(22)25-24(27)21-12-9-18(28)15-23(21)30-25/h3-12,15,28H,13-14,16H2,1-2H3
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n/an/a 51.4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitino of [3H]-17-beta-estradiol binding to human estrogen receptor alpha


Bioorg Med Chem Lett 15: 2891-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.111
BindingDB Entry DOI: 10.7270/Q2JW8DDX
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50167742
PNG
(10-[4-(2-Pyrrolidin-1-yl-ethoxy)-benzyl]-10H-benzo...)
Show SMILES Oc1ccc2c(c1)sc1c3ccccc3n(Cc3ccc(OCCN4CCCC4)cc3)c21
Show InChI InChI=1S/C27H26N2O2S/c30-20-9-12-23-25(17-20)32-27-22-5-1-2-6-24(22)29(26(23)27)18-19-7-10-21(11-8-19)31-16-15-28-13-3-4-14-28/h1-2,5-12,17,30H,3-4,13-16,18H2
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n/an/a 53.9n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of [3H]-17-beta-estradiol binding to human estrogen receptor beta


Bioorg Med Chem Lett 15: 2891-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.111
BindingDB Entry DOI: 10.7270/Q2JW8DDX
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50167737
PNG
(10-[4-(2-Diethylamino-ethoxy)-benzyl]-10H-benzo[4,...)
Show SMILES CCN(CC)CCOc1ccc(Cn2c3ccccc3c3sc4cc(O)ccc4c23)cc1
Show InChI InChI=1S/C27H28N2O2S/c1-3-28(4-2)15-16-31-21-12-9-19(10-13-21)18-29-24-8-6-5-7-22(24)27-26(29)23-14-11-20(30)17-25(23)32-27/h5-14,17,30H,3-4,15-16,18H2,1-2H3
PDB

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n/an/a 57.4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitino of [3H]-17-beta-estradiol binding to human estrogen receptor alpha


Bioorg Med Chem Lett 15: 2891-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.111
BindingDB Entry DOI: 10.7270/Q2JW8DDX
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50167731
PNG
(10-[4-(2-Morpholin-4-yl-ethoxy)-benzyl]-10H-benzo[...)
Show SMILES Oc1ccc2c(c1)sc1c3ccccc3n(Cc3ccc(OCCN4CCOCC4)cc3)c21
Show InChI InChI=1S/C27H26N2O3S/c30-20-7-10-23-25(17-20)33-27-22-3-1-2-4-24(22)29(26(23)27)18-19-5-8-21(9-6-19)32-16-13-28-11-14-31-15-12-28/h1-10,17,30H,11-16,18H2
PDB

UniProtKB/SwissProt

antibodypedia
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n/an/a 126n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibitino of [3H]-17-beta-estradiol binding to human estrogen receptor alpha


Bioorg Med Chem Lett 15: 2891-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.111
BindingDB Entry DOI: 10.7270/Q2JW8DDX
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50167731
PNG
(10-[4-(2-Morpholin-4-yl-ethoxy)-benzyl]-10H-benzo[...)
Show SMILES Oc1ccc2c(c1)sc1c3ccccc3n(Cc3ccc(OCCN4CCOCC4)cc3)c21
Show InChI InChI=1S/C27H26N2O3S/c30-20-7-10-23-25(17-20)33-27-22-3-1-2-4-24(22)29(26(23)27)18-19-5-8-21(9-6-19)32-16-13-28-11-14-31-15-12-28/h1-10,17,30H,11-16,18H2
PDB

UniProtKB/SwissProt

antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 215n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of [3H]-17-beta-estradiol binding to human estrogen receptor beta


Bioorg Med Chem Lett 15: 2891-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.111
BindingDB Entry DOI: 10.7270/Q2JW8DDX
More data for this
Ligand-Target Pair