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Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with Target = 'Estrogen receptor' AND taxid = 10090   
Target
(Institution)
LigandTarget
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


(Mus musculus)
BDBM50303803
PNG
(1-((3aS,4R,9bR)-4-(6-bromobenzo[d][1,3]dioxol-5-yl...)
Show SMILES CC(=O)c1ccc2N[C@H]([C@H]3CC=C[C@H]3c2c1)c1cc2OCOc2cc1Br
Show InChI InChI=1S/C21H18BrNO3/c1-11(24)12-5-6-18-15(7-12)13-3-2-4-14(13)21(23-18)16-8-19-20(9-17(16)22)26-10-25-19/h2-3,5-9,13-14,21,23H,4,10H2,1H3/t13-,14+,21-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



University of New Mexico Health Sciences Center

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha receptor in mouse COS7 cells by competitive binding assay


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Mus musculus)
BDBM50303804
PNG
((3aS,4R,9bR)-4-(6-bromobenzo[d][1,3]dioxol-5-yl)-3...)
Show SMILES Brc1cc2OCOc2cc1[C@@H]1Nc2ccccc2[C@@H]2C=CC[C@H]12
Show InChI InChI=1S/C19H16BrNO2/c20-15-9-18-17(22-10-23-18)8-14(15)19-13-6-3-5-11(13)12-4-1-2-7-16(12)21-19/h1-5,7-9,11,13,19,21H,6,10H2/t11-,13-,19+/m0/s1
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0.300n/an/an/an/an/an/an/an/a



University of New Mexico Health Sciences Center

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta receptor in mouse COS7 cells by competitive binding assay


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Mus musculus)
BDBM50154088
PNG
(7-Bromo-2-(4-hydroxy-phenyl)-benzooxazol-5-ol | 7-...)
Show SMILES Oc1ccc(cc1)-c1nc2cc(O)cc(Br)c2o1
Show InChI InChI=1S/C13H8BrNO3/c14-10-5-9(17)6-11-12(10)18-13(15-11)7-1-3-8(16)4-2-7/h1-6,16-17H
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n/an/a 1.70n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]17-beta-estradiol binding to mouse ER beta expressed in Escherichia coli


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Mus musculus)
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
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 2.20n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]17-beta-estradiol binding to mouse ER alpha expressed in Escherichia coli


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Mus musculus)
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
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 2.30n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]17-beta-estradiol binding to mouse ER beta expressed in Escherichia coli


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Mus musculus)
BDBM50154084
PNG
(7-Bromo-2-(3-fluoro-4-hydroxy-phenyl)-benzooxazol-...)
Show SMILES Oc1cc(Br)c2oc(nc2c1)-c1ccc(O)c(F)c1
Show InChI InChI=1S/C13H7BrFNO3/c14-8-4-7(17)5-10-12(8)19-13(16-10)6-1-2-11(18)9(15)3-6/h1-5,17-18H
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n/an/a 2.70n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]17-beta-estradiol binding to mouse ER beta expressed in Escherichia coli


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Mus musculus)
BDBM50154055
PNG
(2-(3-FLUORO-4-HYDROXYPHENYL)-7-VINYL-1,3-BENZOXAZO...)
Show SMILES Oc1cc(C=C)c2oc(nc2c1)-c1ccc(O)c(F)c1
Show InChI InChI=1S/C15H10FNO3/c1-2-8-5-10(18)7-12-14(8)20-15(17-12)9-3-4-13(19)11(16)6-9/h2-7,18-19H,1H2
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n/an/a 3.70n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]17-beta-estradiol binding to mouse ER beta expressed in Escherichia coli


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Mus musculus)
BDBM50154045
PNG
(5-Hydroxy-2-(4-hydroxy-phenyl)-benzooxazole-7-carb...)
Show SMILES Oc1ccc(cc1)-c1nc2cc(O)cc(C#N)c2o1
Show InChI InChI=1S/C14H8N2O3/c15-7-9-5-11(18)6-12-13(9)19-14(16-12)8-1-3-10(17)4-2-8/h1-6,17-18H
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n/an/a 4.30n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]17-beta-estradiol binding to mouse ER beta expressed in Escherichia coli


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Mus musculus)
BDBM50154053
PNG
(2-(4-Hydroxy-phenyl)-benzooxazol-6-ol | 2-(4-hydro...)
Show SMILES Oc1ccc(cc1)-c1nc2ccc(O)cc2o1
Show InChI InChI=1S/C13H9NO3/c15-9-3-1-8(2-4-9)13-14-11-6-5-10(16)7-12(11)17-13/h1-7,15-16H
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n/an/a 9.5n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]17-beta-estradiol binding to mouse ER beta expressed in Escherichia coli


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Mus musculus)
BDBM50154057
PNG
(2-(4-Hydroxy-phenyl)-benzooxazol-5-ol | 2-(4-hydro...)
Show SMILES Oc1ccc(cc1)-c1nc2cc(O)ccc2o1
Show InChI InChI=1S/C13H9NO3/c15-9-3-1-8(2-4-9)13-14-11-7-10(16)5-6-12(11)17-13/h1-7,15-16H
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n/an/a 9.90n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]17-beta-estradiol binding to mouse ER beta expressed in Escherichia coli


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Mus musculus)
BDBM50154050
PNG
(3-(4-Hydroxy-phenyl)-benzo[d]isoxazol-6-ol | 3-(4-...)
Show SMILES Oc1ccc(cc1)-c1noc2cc(O)ccc12
Show InChI InChI=1S/C13H9NO3/c15-9-3-1-8(2-4-9)13-11-6-5-10(16)7-12(11)17-14-13/h1-7,15-16H
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n/an/a 13n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]17-beta-estradiol binding to mouse ER beta expressed in Escherichia coli


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Mus musculus)
BDBM50154110
PNG
(5-Hydroxy-2-(4-hydroxy-phenyl)-benzooxazole-7-carb...)
Show SMILES Oc1ccc(cc1)-c1nc2cc(O)cc(C=O)c2o1
Show InChI InChI=1S/C14H9NO4/c16-7-9-5-11(18)6-12-13(9)19-14(15-12)8-1-3-10(17)4-2-8/h1-7,17-18H
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n/an/a 17n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]17-beta-estradiol binding to mouse ER beta expressed in Escherichia coli


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Mus musculus)
BDBM50154088
PNG
(7-Bromo-2-(4-hydroxy-phenyl)-benzooxazol-5-ol | 7-...)
Show SMILES Oc1ccc(cc1)-c1nc2cc(O)cc(Br)c2o1
Show InChI InChI=1S/C13H8BrNO3/c14-10-5-9(17)6-11-12(10)18-13(15-11)7-1-3-8(16)4-2-7/h1-6,16-17H
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n/an/a 132n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]17-beta-estradiol binding to mouse ER alpha expressed in Escherichia coli


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Mus musculus)
BDBM50154084
PNG
(7-Bromo-2-(3-fluoro-4-hydroxy-phenyl)-benzooxazol-...)
Show SMILES Oc1cc(Br)c2oc(nc2c1)-c1ccc(O)c(F)c1
Show InChI InChI=1S/C13H7BrFNO3/c14-8-4-7(17)5-10-12(8)19-13(16-10)6-1-2-11(18)9(15)3-6/h1-5,17-18H
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n/an/a 199n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]17-beta-estradiol binding to mouse ER alpha expressed in Escherichia coli


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Mus musculus)
BDBM50154045
PNG
(5-Hydroxy-2-(4-hydroxy-phenyl)-benzooxazole-7-carb...)
Show SMILES Oc1ccc(cc1)-c1nc2cc(O)cc(C#N)c2o1
Show InChI InChI=1S/C14H8N2O3/c15-7-9-5-11(18)6-12-13(9)19-14(16-12)8-1-3-10(17)4-2-8/h1-6,17-18H
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n/an/a 423n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]17-beta-estradiol binding to mouse ER alpha expressed in Escherichia coli


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Mus musculus)
BDBM50154055
PNG
(2-(3-FLUORO-4-HYDROXYPHENYL)-7-VINYL-1,3-BENZOXAZO...)
Show SMILES Oc1cc(C=C)c2oc(nc2c1)-c1ccc(O)c(F)c1
Show InChI InChI=1S/C15H10FNO3/c1-2-8-5-10(18)7-12-14(8)20-15(17-12)9-3-4-13(19)11(16)6-9/h2-7,18-19H,1H2
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n/an/a 746n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]17-beta-estradiol binding to mouse ER alpha expressed in Escherichia coli


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Mus musculus)
BDBM50154050
PNG
(3-(4-Hydroxy-phenyl)-benzo[d]isoxazol-6-ol | 3-(4-...)
Show SMILES Oc1ccc(cc1)-c1noc2cc(O)ccc12
Show InChI InChI=1S/C13H9NO3/c15-9-3-1-8(2-4-9)13-11-6-5-10(16)7-12(11)17-14-13/h1-7,15-16H
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n/an/a 1.09E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]17-beta-estradiol binding to mouse ER alpha expressed in Escherichia coli


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Mus musculus)
BDBM50154053
PNG
(2-(4-Hydroxy-phenyl)-benzooxazol-6-ol | 2-(4-hydro...)
Show SMILES Oc1ccc(cc1)-c1nc2ccc(O)cc2o1
Show InChI InChI=1S/C13H9NO3/c15-9-3-1-8(2-4-9)13-14-11-6-5-10(16)7-12(11)17-13/h1-7,15-16H
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n/an/a 1.34E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]17-beta-estradiol binding to mouse ER alpha expressed in Escherichia coli


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Mus musculus)
BDBM50154057
PNG
(2-(4-Hydroxy-phenyl)-benzooxazol-5-ol | 2-(4-hydro...)
Show SMILES Oc1ccc(cc1)-c1nc2cc(O)ccc2o1
Show InChI InChI=1S/C13H9NO3/c15-9-3-1-8(2-4-9)13-14-11-7-10(16)5-6-12(11)17-13/h1-7,15-16H
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n/an/a 1.63E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]17-beta-estradiol binding to mouse ER alpha expressed in Escherichia coli


Citation and Details
More data for this
Ligand-Target Pair
Estrogen receptor


(Mus musculus)
BDBM50154110
PNG
(5-Hydroxy-2-(4-hydroxy-phenyl)-benzooxazole-7-carb...)
Show SMILES Oc1ccc(cc1)-c1nc2cc(O)cc(C=O)c2o1
Show InChI InChI=1S/C14H9NO4/c16-7-9-5-11(18)6-12-13(9)19-14(15-12)8-1-3-10(17)4-2-8/h1-7,17-18H
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n/an/a 2.60E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]17-beta-estradiol binding to mouse ER alpha expressed in Escherichia coli


Citation and Details
More data for this
Ligand-Target Pair