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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


Nat Chem Biol 5: 421-7 (2009)

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


Nat Chem Biol 5: 421-7 (2009)

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


J Med Chem 47: 5021-40 (2004)

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


J Med Chem 47: 5021-40 (2004)

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


J Med Chem 47: 5021-40 (2004)

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


J Med Chem 47: 5021-40 (2004)

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


J Med Chem 47: 5021-40 (2004)

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


J Med Chem 47: 5021-40 (2004)

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


J Med Chem 47: 5021-40 (2004)

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


J Med Chem 47: 5021-40 (2004)

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


J Med Chem 47: 5021-40 (2004)

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


J Med Chem 47: 5021-40 (2004)

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


J Med Chem 47: 5021-40 (2004)

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


J Med Chem 47: 5021-40 (2004)

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


J Med Chem 47: 5021-40 (2004)

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


J Med Chem 47: 5021-40 (2004)

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


J Med Chem 47: 5021-40 (2004)

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


J Med Chem 47: 5021-40 (2004)

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


J Med Chem 47: 5021-40 (2004)

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


J Med Chem 47: 5021-40 (2004)

More data for this
Ligand-Target Pair