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Compile Data Set for Download or QSAR

Found 43 hits with Last Name = 'stossi' and Initial = 'f'   
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))
BDBM50234790
PNG
((E)-2-chloro-3,4'-dihydroxybiphenyl-4-carbaldehyde...)
Show SMILES Oc1ccc(cc1)-c1ccc(CN=O)c(O)c1Cl
Show InChI InChI=1S/C13H10ClNO3/c14-12-11(8-1-4-10(16)5-2-8)6-3-9(7-15-18)13(12)17/h1-6,16-17H,7H2
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12n/an/an/an/an/an/an/an/a



Universita di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from purified full length human ERbeta receptor


J Med Chem 51: 1344-51 (2008)


Article DOI: 10.1021/jm701396g
BindingDB Entry DOI: 10.7270/Q2HQ40SB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50234790
PNG
((E)-2-chloro-3,4'-dihydroxybiphenyl-4-carbaldehyde...)
Show SMILES Oc1ccc(cc1)-c1ccc(CN=O)c(O)c1Cl
Show InChI InChI=1S/C13H10ClNO3/c14-12-11(8-1-4-10(16)5-2-8)6-3-9(7-15-18)13(12)17/h1-6,16-17H,7H2
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310n/an/an/an/an/an/an/an/a



Universita di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from purified full length human ERalpha receptor


J Med Chem 51: 1344-51 (2008)


Article DOI: 10.1021/jm701396g
BindingDB Entry DOI: 10.7270/Q2HQ40SB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50254947
PNG
(CHEMBL481189 | MPrP)
Show SMILES Cc1c(nn(c1-c1ccc(CCCN2CCCCC2)cc1)-c1ccc(O)cc1)-c1ccc(O)cc1
Show InChI InChI=1S/C30H33N3O2/c1-22-29(24-11-15-27(34)16-12-24)31-33(26-13-17-28(35)18-14-26)30(22)25-9-7-23(8-10-25)6-5-21-32-19-3-2-4-20-32/h7-18,34-35H,2-6,19-21H2,1H3
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n/an/a 20n/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Antagonist activity at human ERalpha receptor expressed in HEC1 cells assessed as transcriptional activation after 24 hrs by luciferase reporter gene...


Bioorg Med Chem Lett 19: 108-10 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.006
BindingDB Entry DOI: 10.7270/Q2Q81CZC
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50254908
PNG
(4-[1-(4-hydroxyphenyl)-4-methyl-5-{4-[2-(piperidin...)
Show SMILES Cc1c(nn(c1-c1ccc(OCCN2CCCCC2)cc1)-c1ccc(O)cc1)-c1ccc(O)cc1
Show InChI InChI=1S/C29H31N3O3/c1-21-28(22-5-11-25(33)12-6-22)30-32(24-9-13-26(34)14-10-24)29(21)23-7-15-27(16-8-23)35-20-19-31-17-3-2-4-18-31/h5-16,33-34H,2-4,17-20H2,1H3
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n/an/a 80n/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Antagonist activity at human ERalpha receptor expressed in HEC1 cells assessed as transcriptional activation after 24 hrs by luciferase reporter gene...


Bioorg Med Chem Lett 19: 108-10 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.006
BindingDB Entry DOI: 10.7270/Q2Q81CZC
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50254948
PNG
((2E)-3-{4-[1,3-bis(4-hydroxyphenyl)-4-methyl-1H-py...)
Show SMILES Cc1c(nn(c1-c1ccc(\C=C\C(=O)N2CCCCC2)cc1)-c1ccc(O)cc1)-c1ccc(O)cc1
Show InChI InChI=1S/C30H29N3O3/c1-21-29(23-10-14-26(34)15-11-23)31-33(25-12-16-27(35)17-13-25)30(21)24-8-5-22(6-9-24)7-18-28(36)32-19-3-2-4-20-32/h5-18,34-35H,2-4,19-20H2,1H3/b18-7+
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Antagonist activity at human ERalpha receptor expressed in HEC1 cells assessed as transcriptional activation after 24 hrs by luciferase reporter gene...


Bioorg Med Chem Lett 19: 108-10 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.006
BindingDB Entry DOI: 10.7270/Q2Q81CZC
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50297518
PNG
(CHEMBL556650 | trans-6-[1-ethyl-2-(4-hydroxy-pheny...)
Show SMILES CC[C@H]([C@H](CC)c1ccc(O)cn1)c1ccc(O)cc1 |r|
Show InChI InChI=1S/C17H21NO2/c1-3-15(12-5-7-13(19)8-6-12)16(4-2)17-10-9-14(20)11-18-17/h5-11,15-16,19-20H,3-4H2,1-2H3/t15-,16-/m0/s1
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n/an/an/an/a 0.110n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Activity at human ERalpha expressed in HEC1 cells cotransfected with 2ERE-pS2-Luc assessed as relative transcriptional potency by luciferase reporter...


Eur J Med Chem 44: 3560-70 (2009)


Article DOI: 10.1016/j.ejmech.2009.03.013
BindingDB Entry DOI: 10.7270/Q21Z44G1
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50297519
PNG
((+/-)-1,2-Bis-(4-hydroxy-phenyl)-propane | 4,4'-(p...)
Show SMILES CC(Cc1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C15H16O2/c1-11(13-4-8-15(17)9-5-13)10-12-2-6-14(16)7-3-12/h2-9,11,16-17H,10H2,1H3
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n/an/an/an/a 6.5n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Activity at human ERalpha expressed in HEC1 cells cotransfected with 2ERE-pS2-Luc assessed as relative transcriptional potency by luciferase reporter...


Eur J Med Chem 44: 3560-70 (2009)


Article DOI: 10.1016/j.ejmech.2009.03.013
BindingDB Entry DOI: 10.7270/Q21Z44G1
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50297513
PNG
(6-[2-(4-Hydroxy-phenyl)-1-methyl-ethyl]-pyridin-3-...)
Show SMILES CC(Cc1ccc(O)cc1)c1ccc(O)cn1
Show InChI InChI=1S/C14H15NO2/c1-10(14-7-6-13(17)9-15-14)8-11-2-4-12(16)5-3-11/h2-7,9-10,16-17H,8H2,1H3
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n/an/an/an/a 60n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Activity at human ERbeta expressed in HEC1 cells cotransfected with 2ERE-pS2-Luc assessed as relative transcriptional potency by luciferase reporter ...


Eur J Med Chem 44: 3560-70 (2009)


Article DOI: 10.1016/j.ejmech.2009.03.013
BindingDB Entry DOI: 10.7270/Q21Z44G1
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50297514
PNG
(6-[1-(4-Hydroxy-benzyl)-propyl]-pyridin-3-ol | CHE...)
Show SMILES CCC(Cc1ccc(O)cc1)c1ccc(O)cn1
Show InChI InChI=1S/C15H17NO2/c1-2-12(15-8-7-14(18)10-16-15)9-11-3-5-13(17)6-4-11/h3-8,10,12,17-18H,2,9H2,1H3
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n/an/an/an/a 17n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Activity at human ERbeta expressed in HEC1 cells cotransfected with 2ERE-pS2-Luc assessed as relative transcriptional potency by luciferase reporter ...


Eur J Med Chem 44: 3560-70 (2009)


Article DOI: 10.1016/j.ejmech.2009.03.013
BindingDB Entry DOI: 10.7270/Q21Z44G1
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50297515
PNG
(6-[2-(4-Hydroxy-phenyl)-propyl]-pyridin-3-ol | CHE...)
Show SMILES CC(Cc1ccc(O)cn1)c1ccc(O)cc1
Show InChI InChI=1S/C14H15NO2/c1-10(11-2-5-13(16)6-3-11)8-12-4-7-14(17)9-15-12/h2-7,9-10,16-17H,8H2,1H3
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n/an/an/an/a 170n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Activity at human ERbeta expressed in HEC1 cells cotransfected with 2ERE-pS2-Luc assessed as relative transcriptional potency by luciferase reporter ...


Eur J Med Chem 44: 3560-70 (2009)


Article DOI: 10.1016/j.ejmech.2009.03.013
BindingDB Entry DOI: 10.7270/Q21Z44G1
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50297516
PNG
(CHEMBL538148 | trans-6-[1-ethyl-2-(4-hydroxy-pheny...)
Show SMILES CC[C@@H]([C@@H](C)c1ccc(O)cc1)c1ccc(O)cn1 |r|
Show InChI InChI=1S/C16H19NO2/c1-3-15(16-9-8-14(19)10-17-16)11(2)12-4-6-13(18)7-5-12/h4-11,15,18-19H,3H2,1-2H3/t11-,15-/m0/s1
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n/an/an/an/a 1.10n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Activity at human ERbeta expressed in HEC1 cells cotransfected with 2ERE-pS2-Luc assessed as relative transcriptional potency by luciferase reporter ...


Eur J Med Chem 44: 3560-70 (2009)


Article DOI: 10.1016/j.ejmech.2009.03.013
BindingDB Entry DOI: 10.7270/Q21Z44G1
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50297517
PNG
(CHEMBL552019 | cis-6-[1-ethyl-2-(4-hydroxy-phenyl)...)
Show SMILES CC[C@@H]([C@H](CC)c1ccc(O)cn1)c1ccc(O)cc1 |r|
Show InChI InChI=1S/C17H21NO2/c1-3-15(12-5-7-13(19)8-6-12)16(4-2)17-10-9-14(20)11-18-17/h5-11,15-16,19-20H,3-4H2,1-2H3/t15-,16+/m1/s1
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n/an/an/an/a 26n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Activity at human ERbeta expressed in HEC1 cells cotransfected with 2ERE-pS2-Luc assessed as relative transcriptional potency by luciferase reporter ...


Eur J Med Chem 44: 3560-70 (2009)


Article DOI: 10.1016/j.ejmech.2009.03.013
BindingDB Entry DOI: 10.7270/Q21Z44G1
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50297518
PNG
(CHEMBL556650 | trans-6-[1-ethyl-2-(4-hydroxy-pheny...)
Show SMILES CC[C@H]([C@H](CC)c1ccc(O)cn1)c1ccc(O)cc1 |r|
Show InChI InChI=1S/C17H21NO2/c1-3-15(12-5-7-13(19)8-6-12)16(4-2)17-10-9-14(20)11-18-17/h5-11,15-16,19-20H,3-4H2,1-2H3/t15-,16-/m0/s1
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n/an/an/an/a 0.610n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Activity at human ERbeta expressed in HEC1 cells cotransfected with 2ERE-pS2-Luc assessed as relative transcriptional potency by luciferase reporter ...


Eur J Med Chem 44: 3560-70 (2009)


Article DOI: 10.1016/j.ejmech.2009.03.013
BindingDB Entry DOI: 10.7270/Q21Z44G1
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50297519
PNG
((+/-)-1,2-Bis-(4-hydroxy-phenyl)-propane | 4,4'-(p...)
Show SMILES CC(Cc1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C15H16O2/c1-11(13-4-8-15(17)9-5-13)10-12-2-6-14(16)7-3-12/h2-9,11,16-17H,10H2,1H3
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n/an/an/an/a 1.20n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Activity at human ERbeta expressed in HEC1 cells cotransfected with 2ERE-pS2-Luc assessed as relative transcriptional potency by luciferase reporter ...


Eur J Med Chem 44: 3560-70 (2009)


Article DOI: 10.1016/j.ejmech.2009.03.013
BindingDB Entry DOI: 10.7270/Q21Z44G1
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50297519
PNG
((+/-)-1,2-Bis-(4-hydroxy-phenyl)-propane | 4,4'-(p...)
Show SMILES CC(Cc1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C15H16O2/c1-11(13-4-8-15(17)9-5-13)10-12-2-6-14(16)7-3-12/h2-9,11,16-17H,10H2,1H3
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n/an/an/an/a 1.20n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at ERbeta expressed in human HEC1 cells assessed as transcriptional potency after 24 hrs by luciferase-beta galactosidase reporter g...


Eur J Med Chem 44: 3412-24 (2009)


Article DOI: 10.1016/j.ejmech.2009.02.006
BindingDB Entry DOI: 10.7270/Q2NK3F37
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50298235
PNG
(1,2-Bis-(4-hydroxy-phenyl)-2-methyl-propane | CHEM...)
Show SMILES CC(C)(Cc1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C16H18O2/c1-16(2,13-5-9-15(18)10-6-13)11-12-3-7-14(17)8-4-12/h3-10,17-18H,11H2,1-2H3
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n/an/an/an/a 1.10n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at ERbeta expressed in human HEC1 cells assessed as transcriptional potency after 24 hrs by luciferase-beta galactosidase reporter g...


Eur J Med Chem 44: 3412-24 (2009)


Article DOI: 10.1016/j.ejmech.2009.02.006
BindingDB Entry DOI: 10.7270/Q2NK3F37
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50106635
PNG
((+/-)-2,3-bis(4-hydroxyphenyl)propanenitrile | 2,3...)
Show SMILES Oc1ccc(CC(C#N)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2
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n/an/an/an/a 0.850n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at ERbeta expressed in human HEC1 cells assessed as transcriptional potency after 24 hrs by luciferase-beta galactosidase reporter g...


Eur J Med Chem 44: 3412-24 (2009)


Article DOI: 10.1016/j.ejmech.2009.02.006
BindingDB Entry DOI: 10.7270/Q2NK3F37
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50298236
PNG
(1,2-Bis-(4-hydroxy-phenyl)-but-1-ene | CHEMBL57363...)
Show SMILES CC\C(=C/c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C16H16O2/c1-2-13(14-5-9-16(18)10-6-14)11-12-3-7-15(17)8-4-12/h3-11,17-18H,2H2,1H3/b13-11+
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n/an/an/an/a 0.520n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at ERalpha expressed in human HEC1 cells assessed as transcriptional potency after 24 hrs by luciferase-beta galactosidase reporter ...


Eur J Med Chem 44: 3412-24 (2009)


Article DOI: 10.1016/j.ejmech.2009.02.006
BindingDB Entry DOI: 10.7270/Q2NK3F37
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50234790
PNG
((E)-2-chloro-3,4'-dihydroxybiphenyl-4-carbaldehyde...)
Show SMILES Oc1ccc(cc1)-c1ccc(CN=O)c(O)c1Cl
Show InChI InChI=1S/C13H10ClNO3/c14-12-11(8-1-4-10(16)5-2-8)6-3-9(7-15-18)13(12)17/h1-6,16-17H,7H2
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n/an/an/an/a 26n/an/an/an/a



Universita di Pisa

Curated by ChEMBL


Assay Description
Agonist activity at full length human ERalpha receptor expressed in human HEC-1 cells assessed as (ERE)2-pS2-luc reporter gene transcriptional activi...


J Med Chem 51: 1344-51 (2008)


Article DOI: 10.1021/jm701396g
BindingDB Entry DOI: 10.7270/Q2HQ40SB
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 [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/an/an/a 0.100n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at ERalpha expressed in human HEC1 cells assessed as transcriptional potency after 24 hrs by luciferase-beta galactosidase reporter ...


Eur J Med Chem 44: 3412-24 (2009)


Article DOI: 10.1016/j.ejmech.2009.02.006
BindingDB Entry DOI: 10.7270/Q2NK3F37
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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/an/a 0.5n/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Binding affinity to human full length ERbeta receptor


Eur J Med Chem 44: 3412-24 (2009)


Article DOI: 10.1016/j.ejmech.2009.02.006
BindingDB Entry DOI: 10.7270/Q2NK3F37
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/an/a 0.200n/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Binding affinity to human full length ERalpha receptor


Eur J Med Chem 44: 3412-24 (2009)


Article DOI: 10.1016/j.ejmech.2009.02.006
BindingDB Entry DOI: 10.7270/Q2NK3F37
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50298237
PNG
(1,2-Bis-(4-hydroxy-phenyl)-ethane | 4,4'-(ethane-1...)
Show SMILES Oc1ccc(CCc2ccc(O)cc2)cc1
Show InChI InChI=1S/C14H14O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h3-10,15-16H,1-2H2
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n/an/an/an/a 75.1n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at ERalpha expressed in human HEC1 cells assessed as transcriptional potency after 24 hrs by luciferase-beta galactosidase reporter ...


Eur J Med Chem 44: 3412-24 (2009)


Article DOI: 10.1016/j.ejmech.2009.02.006
BindingDB Entry DOI: 10.7270/Q2NK3F37
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50106635
PNG
((+/-)-2,3-bis(4-hydroxyphenyl)propanenitrile | 2,3...)
Show SMILES Oc1ccc(CC(C#N)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2
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n/an/an/an/a 66n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at ERalpha expressed in human HEC1 cells assessed as transcriptional potency after 24 hrs by luciferase-beta galactosidase reporter ...


Eur J Med Chem 44: 3412-24 (2009)


Article DOI: 10.1016/j.ejmech.2009.02.006
BindingDB Entry DOI: 10.7270/Q2NK3F37
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50298238
PNG
((+/-)-1,2-Bis-(4-hydroxy-phenyl)-2-methyl-pentane ...)
Show SMILES CCCC(C)(Cc1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C18H22O2/c1-3-12-18(2,15-6-10-17(20)11-7-15)13-14-4-8-16(19)9-5-14/h4-11,19-20H,3,12-13H2,1-2H3
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n/an/an/an/a 20.2n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at ERalpha expressed in human HEC1 cells assessed as transcriptional potency after 24 hrs by luciferase-beta galactosidase reporter ...


Eur J Med Chem 44: 3412-24 (2009)


Article DOI: 10.1016/j.ejmech.2009.02.006
BindingDB Entry DOI: 10.7270/Q2NK3F37
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50298235
PNG
(1,2-Bis-(4-hydroxy-phenyl)-2-methyl-propane | CHEM...)
Show SMILES CC(C)(Cc1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C16H18O2/c1-16(2,13-5-9-15(18)10-6-13)11-12-3-7-14(17)8-4-12/h3-10,17-18H,11H2,1-2H3
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n/an/an/an/a 16.2n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at ERalpha expressed in human HEC1 cells assessed as transcriptional potency after 24 hrs by luciferase-beta galactosidase reporter ...


Eur J Med Chem 44: 3412-24 (2009)


Article DOI: 10.1016/j.ejmech.2009.02.006
BindingDB Entry DOI: 10.7270/Q2NK3F37
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50298239
PNG
(1,2-Bis-(4-hydroxy-phenyl)-prop-1-ene | CHEMBL5772...)
Show SMILES C\C(=C/c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C15H14O2/c1-11(13-4-8-15(17)9-5-13)10-12-2-6-14(16)7-3-12/h2-10,16-17H,1H3/b11-10+
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n/an/an/an/a 11.2n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at ERalpha expressed in human HEC1 cells assessed as transcriptional potency after 24 hrs by luciferase-beta galactosidase reporter ...


Eur J Med Chem 44: 3412-24 (2009)


Article DOI: 10.1016/j.ejmech.2009.02.006
BindingDB Entry DOI: 10.7270/Q2NK3F37
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50298240
PNG
((+/-)-1,2-Bis-(4-hydroxy-phenyl)-2-methyl-butane |...)
Show SMILES CCC(C)(Cc1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C17H20O2/c1-3-17(2,14-6-10-16(19)11-7-14)12-13-4-8-15(18)9-5-13/h4-11,18-19H,3,12H2,1-2H3
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n/an/an/an/a 10.7n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at ERalpha expressed in human HEC1 cells assessed as transcriptional potency after 24 hrs by luciferase-beta galactosidase reporter ...


Eur J Med Chem 44: 3412-24 (2009)


Article DOI: 10.1016/j.ejmech.2009.02.006
BindingDB Entry DOI: 10.7270/Q2NK3F37
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50298237
PNG
(1,2-Bis-(4-hydroxy-phenyl)-ethane | 4,4'-(ethane-1...)
Show SMILES Oc1ccc(CCc2ccc(O)cc2)cc1
Show InChI InChI=1S/C14H14O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h3-10,15-16H,1-2H2
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n/an/an/an/a 9.30n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at ERbeta expressed in human HEC1 cells assessed as transcriptional potency after 24 hrs by luciferase-beta galactosidase reporter g...


Eur J Med Chem 44: 3412-24 (2009)


Article DOI: 10.1016/j.ejmech.2009.02.006
BindingDB Entry DOI: 10.7270/Q2NK3F37
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50298238
PNG
((+/-)-1,2-Bis-(4-hydroxy-phenyl)-2-methyl-pentane ...)
Show SMILES CCCC(C)(Cc1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C18H22O2/c1-3-12-18(2,15-6-10-17(20)11-7-15)13-14-4-8-16(19)9-5-14/h4-11,19-20H,3,12-13H2,1-2H3
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n/an/an/an/a 8.40n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at ERbeta expressed in human HEC1 cells assessed as transcriptional potency after 24 hrs by luciferase-beta galactosidase reporter g...


Eur J Med Chem 44: 3412-24 (2009)


Article DOI: 10.1016/j.ejmech.2009.02.006
BindingDB Entry DOI: 10.7270/Q2NK3F37
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50297519
PNG
((+/-)-1,2-Bis-(4-hydroxy-phenyl)-propane | 4,4'-(p...)
Show SMILES CC(Cc1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C15H16O2/c1-11(13-4-8-15(17)9-5-13)10-12-2-6-14(16)7-3-12/h2-9,11,16-17H,10H2,1H3
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n/an/an/an/a 6.5n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at ERalpha expressed in human HEC1 cells assessed as transcriptional potency after 24 hrs by luciferase-beta galactosidase reporter ...


Eur J Med Chem 44: 3412-24 (2009)


Article DOI: 10.1016/j.ejmech.2009.02.006
BindingDB Entry DOI: 10.7270/Q2NK3F37
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50298239
PNG
(1,2-Bis-(4-hydroxy-phenyl)-prop-1-ene | CHEMBL5772...)
Show SMILES C\C(=C/c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C15H14O2/c1-11(13-4-8-15(17)9-5-13)10-12-2-6-14(16)7-3-12/h2-10,16-17H,1H3/b11-10+
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n/an/an/an/a 3.60n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at ERbeta expressed in human HEC1 cells assessed as transcriptional potency after 24 hrs by luciferase-beta galactosidase reporter g...


Eur J Med Chem 44: 3412-24 (2009)


Article DOI: 10.1016/j.ejmech.2009.02.006
BindingDB Entry DOI: 10.7270/Q2NK3F37
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50298240
PNG
((+/-)-1,2-Bis-(4-hydroxy-phenyl)-2-methyl-butane |...)
Show SMILES CCC(C)(Cc1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C17H20O2/c1-3-17(2,14-6-10-16(19)11-7-14)12-13-4-8-15(18)9-5-13/h4-11,18-19H,3,12H2,1-2H3
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n/an/an/an/a 3.20n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at ERbeta expressed in human HEC1 cells assessed as transcriptional potency after 24 hrs by luciferase-beta galactosidase reporter g...


Eur J Med Chem 44: 3412-24 (2009)


Article DOI: 10.1016/j.ejmech.2009.02.006
BindingDB Entry DOI: 10.7270/Q2NK3F37
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50298241
PNG
((+/-)-1,2-Bis-(4-hydroxy-phenyl)-pentane | CHEMBL5...)
Show SMILES CCCC(Cc1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C17H20O2/c1-2-3-15(14-6-10-17(19)11-7-14)12-13-4-8-16(18)9-5-13/h4-11,15,18-19H,2-3,12H2,1H3
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n/an/an/an/a 2.30n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at ERbeta expressed in human HEC1 cells assessed as transcriptional potency after 24 hrs by luciferase-beta galactosidase reporter g...


Eur J Med Chem 44: 3412-24 (2009)


Article DOI: 10.1016/j.ejmech.2009.02.006
BindingDB Entry DOI: 10.7270/Q2NK3F37
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50298236
PNG
(1,2-Bis-(4-hydroxy-phenyl)-but-1-ene | CHEMBL57363...)
Show SMILES CC\C(=C/c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C16H16O2/c1-2-13(14-5-9-16(18)10-6-14)11-12-3-7-15(17)8-4-12/h3-11,17-18H,2H2,1H3/b13-11+
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n/an/an/an/a 2.21n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at ERbeta expressed in human HEC1 cells assessed as transcriptional potency after 24 hrs by luciferase-beta galactosidase reporter g...


Eur J Med Chem 44: 3412-24 (2009)


Article DOI: 10.1016/j.ejmech.2009.02.006
BindingDB Entry DOI: 10.7270/Q2NK3F37
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50298241
PNG
((+/-)-1,2-Bis-(4-hydroxy-phenyl)-pentane | CHEMBL5...)
Show SMILES CCCC(Cc1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C17H20O2/c1-2-3-15(14-6-10-17(19)11-7-14)12-13-4-8-16(18)9-5-13/h4-11,15,18-19H,2-3,12H2,1H3
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n/an/an/an/a 2n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at ERalpha expressed in human HEC1 cells assessed as transcriptional potency after 24 hrs by luciferase-beta galactosidase reporter ...


Eur J Med Chem 44: 3412-24 (2009)


Article DOI: 10.1016/j.ejmech.2009.02.006
BindingDB Entry DOI: 10.7270/Q2NK3F37
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50234790
PNG
((E)-2-chloro-3,4'-dihydroxybiphenyl-4-carbaldehyde...)
Show SMILES Oc1ccc(cc1)-c1ccc(CN=O)c(O)c1Cl
Show InChI InChI=1S/C13H10ClNO3/c14-12-11(8-1-4-10(16)5-2-8)6-3-9(7-15-18)13(12)17/h1-6,16-17H,7H2
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n/an/an/an/a 11n/an/an/an/a



Universita di Pisa

Curated by ChEMBL


Assay Description
Agonist activity at full length human ERbeta receptor expressed in human HEC-1 cells assessed as (ERE)2-pS2-luc reporter gene transcriptional activit...


J Med Chem 51: 1344-51 (2008)


Article DOI: 10.1021/jm701396g
BindingDB Entry DOI: 10.7270/Q2HQ40SB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50297517
PNG
(CHEMBL552019 | cis-6-[1-ethyl-2-(4-hydroxy-phenyl)...)
Show SMILES CC[C@@H]([C@H](CC)c1ccc(O)cn1)c1ccc(O)cc1 |r|
Show InChI InChI=1S/C17H21NO2/c1-3-15(12-5-7-13(19)8-6-12)16(4-2)17-10-9-14(20)11-18-17/h5-11,15-16,19-20H,3-4H2,1-2H3/t15-,16+/m1/s1
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n/an/an/an/a 16n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Activity at human ERalpha expressed in HEC1 cells cotransfected with 2ERE-pS2-Luc assessed as relative transcriptional potency by luciferase reporter...


Eur J Med Chem 44: 3560-70 (2009)


Article DOI: 10.1016/j.ejmech.2009.03.013
BindingDB Entry DOI: 10.7270/Q21Z44G1
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50297516
PNG
(CHEMBL538148 | trans-6-[1-ethyl-2-(4-hydroxy-pheny...)
Show SMILES CC[C@@H]([C@@H](C)c1ccc(O)cc1)c1ccc(O)cn1 |r|
Show InChI InChI=1S/C16H19NO2/c1-3-15(16-9-8-14(19)10-17-16)11(2)12-4-6-13(18)7-5-12/h4-11,15,18-19H,3H2,1-2H3/t11-,15-/m0/s1
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n/an/an/an/a 0.110n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Activity at human ERalpha expressed in HEC1 cells cotransfected with 2ERE-pS2-Luc assessed as relative transcriptional potency by luciferase reporter...


Eur J Med Chem 44: 3560-70 (2009)


Article DOI: 10.1016/j.ejmech.2009.03.013
BindingDB Entry DOI: 10.7270/Q21Z44G1
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50297515
PNG
(6-[2-(4-Hydroxy-phenyl)-propyl]-pyridin-3-ol | CHE...)
Show SMILES CC(Cc1ccc(O)cn1)c1ccc(O)cc1
Show InChI InChI=1S/C14H15NO2/c1-10(11-2-5-13(16)6-3-11)8-12-4-7-14(17)9-15-12/h2-7,9-10,16-17H,8H2,1H3
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n/an/an/an/a 440n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Activity at human ERalpha expressed in HEC1 cells cotransfected with 2ERE-pS2-Luc assessed as relative transcriptional potency by luciferase reporter...


Eur J Med Chem 44: 3560-70 (2009)


Article DOI: 10.1016/j.ejmech.2009.03.013
BindingDB Entry DOI: 10.7270/Q21Z44G1
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50297514
PNG
(6-[1-(4-Hydroxy-benzyl)-propyl]-pyridin-3-ol | CHE...)
Show SMILES CCC(Cc1ccc(O)cc1)c1ccc(O)cn1
Show InChI InChI=1S/C15H17NO2/c1-2-12(15-8-7-14(18)10-16-15)9-11-3-5-13(17)6-4-11/h3-8,10,12,17-18H,2,9H2,1H3
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n/an/an/an/a 65n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Activity at human ERalpha expressed in HEC1 cells cotransfected with 2ERE-pS2-Luc assessed as relative transcriptional potency by luciferase reporter...


Eur J Med Chem 44: 3560-70 (2009)


Article DOI: 10.1016/j.ejmech.2009.03.013
BindingDB Entry DOI: 10.7270/Q21Z44G1
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50297513
PNG
(6-[2-(4-Hydroxy-phenyl)-1-methyl-ethyl]-pyridin-3-...)
Show SMILES CC(Cc1ccc(O)cc1)c1ccc(O)cn1
Show InChI InChI=1S/C14H15NO2/c1-10(14-7-6-13(17)9-15-14)8-11-2-4-12(16)5-3-11/h2-7,9-10,16-17H,8H2,1H3
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n/an/an/an/a 330n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Activity at human ERalpha expressed in HEC1 cells cotransfected with 2ERE-pS2-Luc assessed as relative transcriptional potency by luciferase reporter...


Eur J Med Chem 44: 3560-70 (2009)


Article DOI: 10.1016/j.ejmech.2009.03.013
BindingDB Entry DOI: 10.7270/Q21Z44G1
More data for this
Ligand-Target Pair
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/an/an/a 0.5n/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Agonist activity at ERbeta expressed in human HEC1 cells assessed as transcriptional potency after 24 hrs by luciferase-beta galactosidase reporter g...


Eur J Med Chem 44: 3412-24 (2009)


Article DOI: 10.1016/j.ejmech.2009.02.006
BindingDB Entry DOI: 10.7270/Q2NK3F37
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)