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Compile Data Set for Download or QSAR

Found 24 hits Enz. Inhib. hit(s) with all data for entry = 50033208   
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))
BDBM50341433
PNG
(2-(trifluoromethylsulfonyl)-1,2,3,4-tetrahydroisoq...)
Show SMILES Oc1ccc2CN(CCc2c1)S(=O)(=O)C(F)(F)F
Show InChI InChI=1S/C10H10F3NO3S/c11-10(12,13)18(16,17)14-4-3-7-5-9(15)2-1-8(7)6-14/h1-2,5,15H,3-4,6H2
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n/an/an/an/a 1.87E+3n/an/an/an/a



Technische Universiteit Eindhoven

Curated by ChEMBL


Assay Description
Transcriptional activation of human ERalpha receptor transfected in human U2OS cells assessed as increase of luciferase activity by estrogen response...


J Med Chem 54: 2005-11 (2011)


Article DOI: 10.1021/jm1011116
BindingDB Entry DOI: 10.7270/Q2R49R3P
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50323701
PNG
(2-(Trifluoroacetyl)-1,2,3,4-tetrahydro-6-isoquinol...)
Show SMILES Oc1ccc2CN(CCc2c1)C(=O)C(F)(F)F
Show InChI InChI=1S/C11H10F3NO2/c12-11(13,14)10(17)15-4-3-7-5-9(16)2-1-8(7)6-15/h1-2,5,16H,3-4,6H2
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n/an/an/an/a 5.20E+3n/an/an/an/a



Technische Universiteit Eindhoven

Curated by ChEMBL


Assay Description
Agonist activity at human N-terminal His6-tagged ERalpha receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide ...


J Med Chem 54: 2005-11 (2011)


Article DOI: 10.1021/jm1011116
BindingDB Entry DOI: 10.7270/Q2R49R3P
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
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/an/an/a 280n/an/an/an/a



Technische Universiteit Eindhoven

Curated by ChEMBL


Assay Description
Agonist activity at human N-terminal His6-tagged ERbeta receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide r...


J Med Chem 54: 2005-11 (2011)


Article DOI: 10.1021/jm1011116
BindingDB Entry DOI: 10.7270/Q2R49R3P
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50341433
PNG
(2-(trifluoromethylsulfonyl)-1,2,3,4-tetrahydroisoq...)
Show SMILES Oc1ccc2CN(CCc2c1)S(=O)(=O)C(F)(F)F
Show InChI InChI=1S/C10H10F3NO3S/c11-10(12,13)18(16,17)14-4-3-7-5-9(15)2-1-8(7)6-14/h1-2,5,15H,3-4,6H2
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n/an/an/an/a 600n/an/an/an/a



Technische Universiteit Eindhoven

Curated by ChEMBL


Assay Description
Agonist activity at human N-terminal His6-tagged ERbeta receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide r...


J Med Chem 54: 2005-11 (2011)


Article DOI: 10.1021/jm1011116
BindingDB Entry DOI: 10.7270/Q2R49R3P
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50341434
PNG
(CHEMBL1766978 | tert-Butyl-6-hydroxy-3,4-dihydro-2...)
Show SMILES CC(C)(C)OC(=O)N1CCc2cc(O)ccc2C1
Show InChI InChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-7-6-10-8-12(16)5-4-11(10)9-15/h4-5,8,16H,6-7,9H2,1-3H3
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n/an/an/an/a 1.10E+3n/an/an/an/a



Technische Universiteit Eindhoven

Curated by ChEMBL


Assay Description
Agonist activity at human N-terminal His6-tagged ERbeta receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide r...


J Med Chem 54: 2005-11 (2011)


Article DOI: 10.1021/jm1011116
BindingDB Entry DOI: 10.7270/Q2R49R3P
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50341435
PNG
(2-(Phenylsulfonyl)-1,2,3,4-tetrahydro-6-isoquinoli...)
Show SMILES Oc1ccc2CN(CCc2c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C15H15NO3S/c17-14-7-6-13-11-16(9-8-12(13)10-14)20(18,19)15-4-2-1-3-5-15/h1-7,10,17H,8-9,11H2
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n/an/an/an/a 1.00E+3n/an/an/an/a



Technische Universiteit Eindhoven

Curated by ChEMBL


Assay Description
Agonist activity at human N-terminal His6-tagged ERbeta receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide r...


J Med Chem 54: 2005-11 (2011)


Article DOI: 10.1021/jm1011116
BindingDB Entry DOI: 10.7270/Q2R49R3P
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50341436
PNG
(2-(1-Naphthylsulfonyl)-1,2,3,4-tetrahydro-7-isoqui...)
Show SMILES Oc1ccc2CCN(Cc2c1)S(=O)(=O)c1cccc2ccccc12
Show InChI InChI=1S/C19H17NO3S/c21-17-9-8-14-10-11-20(13-16(14)12-17)24(22,23)19-7-3-5-15-4-1-2-6-18(15)19/h1-9,12,21H,10-11,13H2
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n/an/an/an/a 3.00E+4n/an/an/an/a



Technische Universiteit Eindhoven

Curated by ChEMBL


Assay Description
Agonist activity at human N-terminal His6-tagged ERbeta receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide r...


J Med Chem 54: 2005-11 (2011)


Article DOI: 10.1021/jm1011116
BindingDB Entry DOI: 10.7270/Q2R49R3P
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50341437
PNG
(2-(1-Naphthylsulfonyl)-1,2,3,4-tetrahydro-6-isoqui...)
Show SMILES Oc1ccc2CN(CCc2c1)S(=O)(=O)c1cccc2ccccc12
Show InChI InChI=1S/C19H17NO3S/c21-17-9-8-16-13-20(11-10-15(16)12-17)24(22,23)19-7-3-5-14-4-1-2-6-18(14)19/h1-9,12,21H,10-11,13H2
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n/an/an/an/a 6.00E+4n/an/an/an/a



Technische Universiteit Eindhoven

Curated by ChEMBL


Assay Description
Agonist activity at human N-terminal His6-tagged ERbeta receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide r...


J Med Chem 54: 2005-11 (2011)


Article DOI: 10.1021/jm1011116
BindingDB Entry DOI: 10.7270/Q2R49R3P
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50341438
PNG
(2-(methylsulfonyl)-1,2,3,4-tetrahydroisoquinolin-6...)
Show SMILES CS(=O)(=O)N1CCc2cc(O)ccc2C1
Show InChI InChI=1S/C10H13NO3S/c1-15(13,14)11-5-4-8-6-10(12)3-2-9(8)7-11/h2-3,6,12H,4-5,7H2,1H3
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n/an/an/an/a 2.00E+4n/an/an/an/a



Technische Universiteit Eindhoven

Curated by ChEMBL


Assay Description
Agonist activity at human N-terminal His6-tagged ERbeta receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide r...


J Med Chem 54: 2005-11 (2011)


Article DOI: 10.1021/jm1011116
BindingDB Entry DOI: 10.7270/Q2R49R3P
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50341439
PNG
(2,2,2-Trichloro-1-(6-hydroxy-3,4-dihydroisoquinoli...)
Show SMILES Oc1ccc2CN(CCc2c1)C(=O)C(Cl)(Cl)Cl
Show InChI InChI=1S/C11H10Cl3NO2/c12-11(13,14)10(17)15-4-3-7-5-9(16)2-1-8(7)6-15/h1-2,5,16H,3-4,6H2
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n/an/an/an/a 3.20E+3n/an/an/an/a



Technische Universiteit Eindhoven

Curated by ChEMBL


Assay Description
Agonist activity at human N-terminal His6-tagged ERbeta receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide r...


J Med Chem 54: 2005-11 (2011)


Article DOI: 10.1021/jm1011116
BindingDB Entry DOI: 10.7270/Q2R49R3P
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50341440
PNG
(2-Chloro-2,2-difluoro-1-(6-hydroxy-3,4-dihydroisoq...)
Show SMILES Oc1ccc2CN(CCc2c1)C(=O)C(F)(F)Cl
Show InChI InChI=1S/C11H10ClF2NO2/c12-11(13,14)10(17)15-4-3-7-5-9(16)2-1-8(7)6-15/h1-2,5,16H,3-4,6H2
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n/an/an/an/a 1.60E+3n/an/an/an/a



Technische Universiteit Eindhoven

Curated by ChEMBL


Assay Description
Agonist activity at human N-terminal His6-tagged ERbeta receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide r...


J Med Chem 54: 2005-11 (2011)


Article DOI: 10.1021/jm1011116
BindingDB Entry DOI: 10.7270/Q2R49R3P
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50341441
PNG
(2,2,2-Trifluoro-1-(7-hydroxy-3,4-dihydroisoquinoli...)
Show SMILES Oc1ccc2CCN(Cc2c1)C(=O)C(F)(F)F
Show InChI InChI=1S/C11H10F3NO2/c12-11(13,14)10(17)15-4-3-7-1-2-9(16)5-8(7)6-15/h1-2,5,16H,3-4,6H2
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n/an/an/an/a 3.80E+3n/an/an/an/a



Technische Universiteit Eindhoven

Curated by ChEMBL


Assay Description
Agonist activity at human N-terminal His6-tagged ERbeta receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide r...


J Med Chem 54: 2005-11 (2011)


Article DOI: 10.1021/jm1011116
BindingDB Entry DOI: 10.7270/Q2R49R3P
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50341442
PNG
(2,2,2-Trifluoro-1-(6-methoxy-3,4-dihydroisoquinoli...)
Show SMILES COc1ccc2CN(CCc2c1)C(=O)C(F)(F)F
Show InChI InChI=1S/C12H12F3NO2/c1-18-10-3-2-9-7-16(5-4-8(9)6-10)11(17)12(13,14)15/h2-3,6H,4-5,7H2,1H3
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n/an/an/an/a 2.27E+5n/an/an/an/a



Technische Universiteit Eindhoven

Curated by ChEMBL


Assay Description
Agonist activity at human N-terminal His6-tagged ERbeta receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide r...


J Med Chem 54: 2005-11 (2011)


Article DOI: 10.1021/jm1011116
BindingDB Entry DOI: 10.7270/Q2R49R3P
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50323701
PNG
(2-(Trifluoroacetyl)-1,2,3,4-tetrahydro-6-isoquinol...)
Show SMILES Oc1ccc2CN(CCc2c1)C(=O)C(F)(F)F
Show InChI InChI=1S/C11H10F3NO2/c12-11(13,14)10(17)15-4-3-7-5-9(16)2-1-8(7)6-15/h1-2,5,16H,3-4,6H2
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n/an/an/an/a 900n/an/an/an/a



Technische Universiteit Eindhoven

Curated by ChEMBL


Assay Description
Agonist activity at human N-terminal His6-tagged ERbeta receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide r...


J Med Chem 54: 2005-11 (2011)


Article DOI: 10.1021/jm1011116
BindingDB Entry DOI: 10.7270/Q2R49R3P
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
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/an/an/a 130n/an/an/an/a



Technische Universiteit Eindhoven

Curated by ChEMBL


Assay Description
Agonist activity at human N-terminal His6-tagged ERalpha receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide ...


J Med Chem 54: 2005-11 (2011)


Article DOI: 10.1021/jm1011116
BindingDB Entry DOI: 10.7270/Q2R49R3P
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50341433
PNG
(2-(trifluoromethylsulfonyl)-1,2,3,4-tetrahydroisoq...)
Show SMILES Oc1ccc2CN(CCc2c1)S(=O)(=O)C(F)(F)F
Show InChI InChI=1S/C10H10F3NO3S/c11-10(12,13)18(16,17)14-4-3-7-5-9(15)2-1-8(7)6-14/h1-2,5,15H,3-4,6H2
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n/an/an/an/a 3.00E+3n/an/an/an/a



Technische Universiteit Eindhoven

Curated by ChEMBL


Assay Description
Agonist activity at human N-terminal His6-tagged ERalpha receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide ...


J Med Chem 54: 2005-11 (2011)


Article DOI: 10.1021/jm1011116
BindingDB Entry DOI: 10.7270/Q2R49R3P
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50341436
PNG
(2-(1-Naphthylsulfonyl)-1,2,3,4-tetrahydro-7-isoqui...)
Show SMILES Oc1ccc2CCN(Cc2c1)S(=O)(=O)c1cccc2ccccc12
Show InChI InChI=1S/C19H17NO3S/c21-17-9-8-14-10-11-20(13-16(14)12-17)24(22,23)19-7-3-5-15-4-1-2-6-18(15)19/h1-9,12,21H,10-11,13H2
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n/an/an/an/a 6.00E+5n/an/an/an/a



Technische Universiteit Eindhoven

Curated by ChEMBL


Assay Description
Agonist activity at human N-terminal His6-tagged ERalpha receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide ...


J Med Chem 54: 2005-11 (2011)


Article DOI: 10.1021/jm1011116
BindingDB Entry DOI: 10.7270/Q2R49R3P
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50341437
PNG
(2-(1-Naphthylsulfonyl)-1,2,3,4-tetrahydro-6-isoqui...)
Show SMILES Oc1ccc2CN(CCc2c1)S(=O)(=O)c1cccc2ccccc12
Show InChI InChI=1S/C19H17NO3S/c21-17-9-8-16-13-20(11-10-15(16)12-17)24(22,23)19-7-3-5-14-4-1-2-6-18(14)19/h1-9,12,21H,10-11,13H2
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n/an/an/an/a 7.00E+5n/an/an/an/a



Technische Universiteit Eindhoven

Curated by ChEMBL


Assay Description
Agonist activity at human N-terminal His6-tagged ERalpha receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide ...


J Med Chem 54: 2005-11 (2011)


Article DOI: 10.1021/jm1011116
BindingDB Entry DOI: 10.7270/Q2R49R3P
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50341438
PNG
(2-(methylsulfonyl)-1,2,3,4-tetrahydroisoquinolin-6...)
Show SMILES CS(=O)(=O)N1CCc2cc(O)ccc2C1
Show InChI InChI=1S/C10H13NO3S/c1-15(13,14)11-5-4-8-6-10(12)3-2-9(8)7-11/h2-3,6,12H,4-5,7H2,1H3
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n/an/an/an/a 1.70E+5n/an/an/an/a



Technische Universiteit Eindhoven

Curated by ChEMBL


Assay Description
Agonist activity at human N-terminal His6-tagged ERalpha receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide ...


J Med Chem 54: 2005-11 (2011)


Article DOI: 10.1021/jm1011116
BindingDB Entry DOI: 10.7270/Q2R49R3P
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50341439
PNG
(2,2,2-Trichloro-1-(6-hydroxy-3,4-dihydroisoquinoli...)
Show SMILES Oc1ccc2CN(CCc2c1)C(=O)C(Cl)(Cl)Cl
Show InChI InChI=1S/C11H10Cl3NO2/c12-11(13,14)10(17)15-4-3-7-5-9(16)2-1-8(7)6-15/h1-2,5,16H,3-4,6H2
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n/an/an/an/a 6.20E+3n/an/an/an/a



Technische Universiteit Eindhoven

Curated by ChEMBL


Assay Description
Agonist activity at human N-terminal His6-tagged ERalpha receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide ...


J Med Chem 54: 2005-11 (2011)


Article DOI: 10.1021/jm1011116
BindingDB Entry DOI: 10.7270/Q2R49R3P
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50341440
PNG
(2-Chloro-2,2-difluoro-1-(6-hydroxy-3,4-dihydroisoq...)
Show SMILES Oc1ccc2CN(CCc2c1)C(=O)C(F)(F)Cl
Show InChI InChI=1S/C11H10ClF2NO2/c12-11(13,14)10(17)15-4-3-7-5-9(16)2-1-8(7)6-15/h1-2,5,16H,3-4,6H2
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n/an/an/an/a 2.30E+3n/an/an/an/a



Technische Universiteit Eindhoven

Curated by ChEMBL


Assay Description
Agonist activity at human N-terminal His6-tagged ERalpha receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide ...


J Med Chem 54: 2005-11 (2011)


Article DOI: 10.1021/jm1011116
BindingDB Entry DOI: 10.7270/Q2R49R3P
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50341441
PNG
(2,2,2-Trifluoro-1-(7-hydroxy-3,4-dihydroisoquinoli...)
Show SMILES Oc1ccc2CCN(Cc2c1)C(=O)C(F)(F)F
Show InChI InChI=1S/C11H10F3NO2/c12-11(13,14)10(17)15-4-3-7-1-2-9(16)5-8(7)6-15/h1-2,5,16H,3-4,6H2
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n/an/an/an/a 2.00E+4n/an/an/an/a



Technische Universiteit Eindhoven

Curated by ChEMBL


Assay Description
Agonist activity at human N-terminal His6-tagged ERalpha receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide ...


J Med Chem 54: 2005-11 (2011)


Article DOI: 10.1021/jm1011116
BindingDB Entry DOI: 10.7270/Q2R49R3P
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50341442
PNG
(2,2,2-Trifluoro-1-(6-methoxy-3,4-dihydroisoquinoli...)
Show SMILES COc1ccc2CN(CCc2c1)C(=O)C(F)(F)F
Show InChI InChI=1S/C12H12F3NO2/c1-18-10-3-2-9-7-16(5-4-8(9)6-10)11(17)12(13,14)15/h2-3,6H,4-5,7H2,1H3
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n/an/an/an/a 3.40E+5n/an/an/an/a



Technische Universiteit Eindhoven

Curated by ChEMBL


Assay Description
Agonist activity at human N-terminal His6-tagged ERalpha receptor LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of SRC1 peptide ...


J Med Chem 54: 2005-11 (2011)


Article DOI: 10.1021/jm1011116
BindingDB Entry DOI: 10.7270/Q2R49R3P
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50341433
PNG
(2-(trifluoromethylsulfonyl)-1,2,3,4-tetrahydroisoq...)
Show SMILES Oc1ccc2CN(CCc2c1)S(=O)(=O)C(F)(F)F
Show InChI InChI=1S/C10H10F3NO3S/c11-10(12,13)18(16,17)14-4-3-7-5-9(15)2-1-8(7)6-14/h1-2,5,15H,3-4,6H2
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n/an/an/an/a 310n/an/an/an/a



Technische Universiteit Eindhoven

Curated by ChEMBL


Assay Description
Transcriptional activation of human ERbeta receptor transfected in human U2OS cells assessed as increase of luciferase activity by estrogen response ...


J Med Chem 54: 2005-11 (2011)


Article DOI: 10.1021/jm1011116
BindingDB Entry DOI: 10.7270/Q2R49R3P
More data for this
Ligand-Target Pair