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Compile Data Set for Download or QSAR

Found 240 hits with Last Name = 'knox' and Initial = 'aj'   
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
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50063544
PNG
(1-(6-(methylthio)naphthalen-2-yl)propan-2-amine | ...)
Show SMILES CSc1ccc(CC(C)N)cc1
Show InChI InChI=1S/C10H15NS/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3
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 450n/an/an/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Inhibition of [3H]5-HT uptake at human SERT expressed in HEK293 cells after 10 mins by scintillation counting

Eur J Med Chem 44: 4862-88 (2009)


Article DOI: 10.1016/j.ejmech.2009.07.027
BindingDB Entry DOI: 10.7270/Q24J0F7W
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50459859
PNG
(CHEMBL4228617)
Show SMILES OC(=O)\C=C\C=C\c1ccc(cc1)C1=C(CCOc2cc(F)ccc12)c1ccc(O)cc1 |t:14|
Show InChI InChI=1S/C27H21FO4/c28-21-11-14-24-25(17-21)32-16-15-23(19-9-12-22(29)13-10-19)27(24)20-7-5-18(6-8-20)3-1-2-4-26(30)31/h1-14,17,29H,15-16H2,(H,30,31)/b3-1+,4-2+
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n/an/a 0.550n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor beta after 2 hrs by fluorescence pola...

J Med Chem 61: 514-534 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01917
BindingDB Entry DOI: 10.7270/Q20K2C6G
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50275964
PNG
(4-{8-Fluoro-5-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl...)
Show SMILES Oc1ccc(cc1)C1=C(c2ccc(OCCN3CCCC3)cc2)c2ccc(F)cc2OCC1 |c:8|
Show InChI InChI=1S/C28H28FNO3/c29-22-7-12-26-27(19-22)33-17-13-25(20-3-8-23(31)9-4-20)28(26)21-5-10-24(11-6-21)32-18-16-30-14-1-2-15-30/h3-12,19,31H,1-2,13-18H2
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n/an/a 0.700n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein labeled estradiol from human recombinant ERbeta expressed in baculovirus infected insect cells by fluorescence polarizati...

Bioorg Med Chem 16: 9554-73 (2008)


Article DOI: 10.1016/j.bmc.2008.09.035
BindingDB Entry DOI: 10.7270/Q2MW2GZ8
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50459856
PNG
(CHEMBL4227113)
Show SMILES Oc1ccc(cc1)C1=C(c2ccc(\C=C\C(=O)Nc3ccccc3)cc2)c2ccc(F)cc2OCC1 |c:8|
Show InChI InChI=1S/C31H24FNO3/c32-24-13-16-28-29(20-24)36-19-18-27(22-11-14-26(34)15-12-22)31(28)23-9-6-21(7-10-23)8-17-30(35)33-25-4-2-1-3-5-25/h1-17,20,34H,18-19H2,(H,33,35)/b17-8+
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n/an/a 0.940n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor beta after 2 hrs by fluorescence pola...

J Med Chem 61: 514-534 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01917
BindingDB Entry DOI: 10.7270/Q20K2C6G
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50459863
PNG
(CHEMBL4225078)
Show SMILES OC(=O)CCCOc1ccc(cc1)C1=C(CCOc2cc(F)ccc12)c1ccc(O)cc1 |t:14|
Show InChI InChI=1S/C26H23FO5/c27-19-7-12-23-24(16-19)32-15-13-22(17-3-8-20(28)9-4-17)26(23)18-5-10-21(11-6-18)31-14-1-2-25(29)30/h3-12,16,28H,1-2,13-15H2,(H,29,30)
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n/an/a 1.20n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor beta after 2 hrs by fluorescence pola...

J Med Chem 61: 514-534 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01917
BindingDB Entry DOI: 10.7270/Q20K2C6G
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50275861
PNG
(4-{5-[4-(2-Pyrrolidin-1-yl-ethoxy)-phenyl]-2,3-dih...)
Show SMILES Oc1ccc(cc1)C1=C(c2ccc(OCCN3CCC3)cc2)c2ccccc2OCC1 |c:8|
Show InChI InChI=1S/C27H27NO3/c29-22-10-6-20(7-11-22)24-14-18-31-26-5-2-1-4-25(26)27(24)21-8-12-23(13-9-21)30-19-17-28-15-3-16-28/h1-2,4-13,29H,3,14-19H2
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n/an/a 1.90n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein labeled estradiol from human recombinant ERalpha expressed in baculovirus infected insect cells by fluorescence polarizat...

Bioorg Med Chem 16: 9554-73 (2008)


Article DOI: 10.1016/j.bmc.2008.09.035
BindingDB Entry DOI: 10.7270/Q2MW2GZ8
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50459852
PNG
(CHEMBL4228923)
Show SMILES Oc1ccc(cc1)C1=C(c2ccc(\C=C\C(=O)N3CCCC3)cc2)c2ccc(F)cc2OCC1 |c:8|
Show InChI InChI=1S/C29H26FNO3/c30-23-10-13-26-27(19-23)34-18-15-25(21-8-11-24(32)12-9-21)29(26)22-6-3-20(4-7-22)5-14-28(33)31-16-1-2-17-31/h3-14,19,32H,1-2,15-18H2/b14-5+
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n/an/a 2.40n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor beta after 2 hrs by fluorescence pola...

J Med Chem 61: 514-534 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01917
BindingDB Entry DOI: 10.7270/Q20K2C6G
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50275918
PNG
(4-(4-Hydroxyphenyl)-5-[4-(2-pyrrolidin-1-yl-ethoxy...)
Show SMILES Oc1ccc(cc1)C1=C(c2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc2OCC1 |c:8|
Show InChI InChI=1S/C28H29NO4/c30-22-7-3-20(4-8-22)25-13-17-33-27-19-23(31)9-12-26(27)28(25)21-5-10-24(11-6-21)32-18-16-29-14-1-2-15-29/h3-12,19,30-31H,1-2,13-18H2
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n/an/a 2.90n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein labeled estradiol from human recombinant ERbeta expressed in baculovirus infected insect cells by fluorescence polarizati...

Bioorg Med Chem 16: 9554-73 (2008)


Article DOI: 10.1016/j.bmc.2008.09.035
BindingDB Entry DOI: 10.7270/Q2MW2GZ8
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50459850
PNG
(CHEMBL4224880)
Show SMILES OC(=O)\C=C\c1ccc(cc1)C1=C(CCSc2cc(F)ccc12)c1ccc(O)cc1 |t:12|
Show InChI InChI=1S/C25H19FO3S/c26-19-8-11-22-23(15-19)30-14-13-21(17-6-9-20(27)10-7-17)25(22)18-4-1-16(2-5-18)3-12-24(28)29/h1-12,15,27H,13-14H2,(H,28,29)/b12-3+
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n/an/a 3.10n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor beta after 2 hrs by fluorescence pola...

J Med Chem 61: 514-534 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01917
BindingDB Entry DOI: 10.7270/Q20K2C6G
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))		BDBM25870
PNG
(1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3...)
Show SMILES CN(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
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n/an/a 3.17n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mins by liquid scintillation counting

Eur J Med Chem 44: 4862-88 (2009)


Article DOI: 10.1016/j.ejmech.2009.07.027
BindingDB Entry DOI: 10.7270/Q24J0F7W
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50275917
PNG
(4-{8-Methoxy-5-[4-(2-piperidin-1-yl-ethoxy)-phenyl...)
Show SMILES COc1ccc2c(OCCC(c3ccc(O)cc3)=C2c2ccc(OCCN3CCCC3)cc2)c1 |c:18|
Show InChI InChI=1S/C29H31NO4/c1-32-25-12-13-27-28(20-25)34-18-14-26(21-4-8-23(31)9-5-21)29(27)22-6-10-24(11-7-22)33-19-17-30-15-2-3-16-30/h4-13,20,31H,2-3,14-19H2,1H3
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n/an/a 3.63n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein labeled estradiol from human recombinant ERbeta expressed in baculovirus infected insect cells by fluorescence polarizati...

Bioorg Med Chem 16: 9554-73 (2008)


Article DOI: 10.1016/j.bmc.2008.09.035
BindingDB Entry DOI: 10.7270/Q2MW2GZ8
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50459850
PNG
(CHEMBL4224880)
Show SMILES OC(=O)\C=C\c1ccc(cc1)C1=C(CCSc2cc(F)ccc12)c1ccc(O)cc1 |t:12|
Show InChI InChI=1S/C25H19FO3S/c26-19-8-11-22-23(15-19)30-14-13-21(17-6-9-20(27)10-7-17)25(22)18-4-1-16(2-5-18)3-12-24(28)29/h1-12,15,27H,13-14H2,(H,28,29)/b12-3+
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n/an/a 4.10n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor alpha after 2 hrs by fluorescence pol...

J Med Chem 61: 514-534 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01917
BindingDB Entry DOI: 10.7270/Q20K2C6G
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50238736
PNG
(CHEMBL1091535 | GW7604)
Show SMILES CCC(=C(c1ccc(O)cc1)c1ccc(\C=C\C(O)=O)cc1)c1ccccc1
Show InChI InChI=1S/C25H22O3/c1-2-23(19-6-4-3-5-7-19)25(21-13-15-22(26)16-14-21)20-11-8-18(9-12-20)10-17-24(27)28/h3-17,26H,2H2,1H3,(H,27,28)/b17-10+,25-23+
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n/an/a 4.40n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor alpha after 2 hrs by fluorescence pol...

J Med Chem 61: 514-534 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01917
BindingDB Entry DOI: 10.7270/Q20K2C6G
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50275916
PNG
(4-{8-Methoxy-5-[4-(2-pyrrolidin-1-yl-ethoxy)-pheny...)
Show SMILES COc1ccc2c(OCCC(c3ccc(O)cc3)=C2c2ccc(OCCN3CCC3)cc2)c1 |c:18|
Show InChI InChI=1S/C28H29NO4/c1-31-24-11-12-26-27(19-24)33-17-13-25(20-3-7-22(30)8-4-20)28(26)21-5-9-23(10-6-21)32-18-16-29-14-2-15-29/h3-12,19,30H,2,13-18H2,1H3
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n/an/a 4.61n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein labeled estradiol from human recombinant ERbeta expressed in baculovirus infected insect cells by fluorescence polarizati...

Bioorg Med Chem 16: 9554-73 (2008)


Article DOI: 10.1016/j.bmc.2008.09.035
BindingDB Entry DOI: 10.7270/Q2MW2GZ8
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50276005
PNG
(CHEMBL472468 | [4-{8-Fluoro-4-[4-(2-pyrrolidin-1-y...)
Show SMILES Oc1ccc(cc1)C1=C(CCOc2cc(F)ccc12)c1ccc(OCCN2CCCC2)cc1 |t:8|
Show InChI InChI=1S/C28H28FNO3/c29-22-7-12-26-27(19-22)33-17-13-25(28(26)21-3-8-23(31)9-4-21)20-5-10-24(11-6-20)32-18-16-30-14-1-2-15-30/h3-12,19,31H,1-2,13-18H2
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n/an/a 5.57n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein labeled estradiol from human recombinant ERalpha expressed in baculovirus infected insect cells by fluorescence polarizat...

Bioorg Med Chem 16: 9554-73 (2008)


Article DOI: 10.1016/j.bmc.2008.09.035
BindingDB Entry DOI: 10.7270/Q2MW2GZ8
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/a 5.60n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled estrogen from human recombinant ERbeta by fluorescence polarization based competitive binding affinity assay

J Med Chem 57: 9370-82 (2014)


Article DOI: 10.1021/jm500670d
BindingDB Entry DOI: 10.7270/Q2BR8TSK
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/a 5.60n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of Fluormone ES2 Green from full-length estrogen receptor beta (unknown origin) after 2 hrs by fluorescence polarization assay

J Med Chem 61: 514-534 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01917
BindingDB Entry DOI: 10.7270/Q20K2C6G
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/a 5.70n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of Fluormone ES2 Green from full-length estrogen receptor alpha (unknown origin) after 2 hrs by fluorescence polarization assay

J Med Chem 61: 514-534 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01917
BindingDB Entry DOI: 10.7270/Q20K2C6G
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/a 5.70n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled estrogen from human recombinant ERalpha by fluorescence polarization based competitive binding affinity assay

J Med Chem 57: 9370-82 (2014)


Article DOI: 10.1021/jm500670d
BindingDB Entry DOI: 10.7270/Q2BR8TSK
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50275861
PNG
(4-{5-[4-(2-Pyrrolidin-1-yl-ethoxy)-phenyl]-2,3-dih...)
Show SMILES Oc1ccc(cc1)C1=C(c2ccc(OCCN3CCC3)cc2)c2ccccc2OCC1 |c:8|
Show InChI InChI=1S/C27H27NO3/c29-22-10-6-20(7-11-22)24-14-18-31-26-5-2-1-4-25(26)27(24)21-8-12-23(13-9-21)30-19-17-28-15-3-16-28/h1-2,4-13,29H,3,14-19H2
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n/an/a 5.90n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein labeled estradiol from human recombinant ERbeta expressed in baculovirus infected insect cells by fluorescence polarizati...

Bioorg Med Chem 16: 9554-73 (2008)


Article DOI: 10.1016/j.bmc.2008.09.035
BindingDB Entry DOI: 10.7270/Q2MW2GZ8
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50275965
PNG
(3-{8-Fluoro-5-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl...)
Show SMILES Oc1cccc(c1)C1=C(c2ccc(OCCN3CCCC3)cc2)c2ccc(F)cc2OCC1 |c:8|
Show InChI InChI=1S/C28H28FNO3/c29-22-8-11-26-27(19-22)33-16-12-25(21-4-3-5-23(31)18-21)28(26)20-6-9-24(10-7-20)32-17-15-30-13-1-2-14-30/h3-11,18-19,31H,1-2,12-17H2
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n/an/a 6n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein labeled estradiol from human recombinant ERbeta expressed in baculovirus infected insect cells by fluorescence polarizati...

Bioorg Med Chem 16: 9554-73 (2008)


Article DOI: 10.1016/j.bmc.2008.09.035
BindingDB Entry DOI: 10.7270/Q2MW2GZ8
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50276004
PNG
(4-{8-Fluoro-5-[4-(2-piperidin-1-yl-ethoxy)-phenyl]...)
Show SMILES Oc1ccc(cc1)C1=C(c2ccc(OCCN3CCCCC3)cc2)c2ccc(F)cc2OCC1 |c:8|
Show InChI InChI=1S/C29H30FNO3/c30-23-8-13-27-28(20-23)34-18-14-26(21-4-9-24(32)10-5-21)29(27)22-6-11-25(12-7-22)33-19-17-31-15-2-1-3-16-31/h4-13,20,32H,1-3,14-19H2
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n/an/a 6.5n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein labeled estradiol from human recombinant ERalpha expressed in baculovirus infected insect cells by fluorescence polarizat...

Bioorg Med Chem 16: 9554-73 (2008)


Article DOI: 10.1016/j.bmc.2008.09.035
BindingDB Entry DOI: 10.7270/Q2MW2GZ8
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50275916
PNG
(4-{8-Methoxy-5-[4-(2-pyrrolidin-1-yl-ethoxy)-pheny...)
Show SMILES COc1ccc2c(OCCC(c3ccc(O)cc3)=C2c2ccc(OCCN3CCC3)cc2)c1 |c:18|
Show InChI InChI=1S/C28H29NO4/c1-31-24-11-12-26-27(19-24)33-17-13-25(20-3-7-22(30)8-4-20)28(26)21-5-9-23(10-6-21)32-18-16-29-14-2-15-29/h3-12,19,30H,2,13-18H2,1H3
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n/an/a 6.70n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein labeled estradiol from human recombinant ERalpha expressed in baculovirus infected insect cells by fluorescence polarizat...

Bioorg Med Chem 16: 9554-73 (2008)


Article DOI: 10.1016/j.bmc.2008.09.035
BindingDB Entry DOI: 10.7270/Q2MW2GZ8
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50238736
PNG
(CHEMBL1091535 | GW7604)
Show SMILES CCC(=C(c1ccc(O)cc1)c1ccc(\C=C\C(O)=O)cc1)c1ccccc1
Show InChI InChI=1S/C25H22O3/c1-2-23(19-6-4-3-5-7-19)25(21-13-15-22(26)16-14-21)20-11-8-18(9-12-20)10-17-24(27)28/h3-17,26H,2H2,1H3,(H,27,28)/b17-10+,25-23+
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n/an/a 6.80n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor beta after 2 hrs by fluorescence pola...

J Med Chem 61: 514-534 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01917
BindingDB Entry DOI: 10.7270/Q20K2C6G
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50031809
PNG
(CHEMBL3360850)
Show SMILES [H][C@]1(C(O)c2ccc(O)cc2)[C@@H](N(C1=O)c1cc(OC)c(OC)c(OC)c1)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C26H27NO7/c1-31-19-11-7-15(8-12-19)23-22(24(29)16-5-9-18(28)10-6-16)26(30)27(23)17-13-20(32-2)25(34-4)21(14-17)33-3/h5-14,22-24,28-29H,1-4H3/t22-,23+,24?/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled estrogen from human recombinant ERalpha by fluorescence polarization based competitive binding affinity assay

J Med Chem 57: 9370-82 (2014)


Article DOI: 10.1021/jm500670d
BindingDB Entry DOI: 10.7270/Q2BR8TSK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50275918
PNG
(4-(4-Hydroxyphenyl)-5-[4-(2-pyrrolidin-1-yl-ethoxy...)
Show SMILES Oc1ccc(cc1)C1=C(c2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc2OCC1 |c:8|
Show InChI InChI=1S/C28H29NO4/c30-22-7-3-20(4-8-22)25-13-17-33-27-19-23(31)9-12-26(27)28(25)21-5-10-24(11-6-21)32-18-16-29-14-1-2-15-29/h3-12,19,30-31H,1-2,13-18H2
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n/an/a 8.40n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein labeled estradiol from human recombinant ERalpha expressed in baculovirus infected insect cells by fluorescence polarizat...

Bioorg Med Chem 16: 9554-73 (2008)


Article DOI: 10.1016/j.bmc.2008.09.035
BindingDB Entry DOI: 10.7270/Q2MW2GZ8
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50275860
PNG
(1-{2-[4-(4-Phenyl-2,3-dihydro-benzo[b]oxepin-5-yl)...)
Show SMILES C(CN1CCC1)Oc1ccc(cc1)C1=C(CCOc2ccccc12)c1ccccc1 |t:15|
Show InChI InChI=1S/C27H27NO2/c1-2-7-21(8-3-1)24-15-19-30-26-10-5-4-9-25(26)27(24)22-11-13-23(14-12-22)29-20-18-28-16-6-17-28/h1-5,7-14H,6,15-20H2
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n/an/a 8.77n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein labeled estradiol from human recombinant ERalpha expressed in baculovirus infected insect cells by fluorescence polarizat...

Bioorg Med Chem 16: 9554-73 (2008)


Article DOI: 10.1016/j.bmc.2008.09.035
BindingDB Entry DOI: 10.7270/Q2MW2GZ8
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50276004
PNG
(4-{8-Fluoro-5-[4-(2-piperidin-1-yl-ethoxy)-phenyl]...)
Show SMILES Oc1ccc(cc1)C1=C(c2ccc(OCCN3CCCCC3)cc2)c2ccc(F)cc2OCC1 |c:8|
Show InChI InChI=1S/C29H30FNO3/c30-23-8-13-27-28(20-23)34-18-14-26(21-4-9-24(32)10-5-21)29(27)22-6-11-25(12-7-22)33-19-17-31-15-2-1-3-16-31/h4-13,20,32H,1-3,14-19H2
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n/an/a 8.78n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein labeled estradiol from human recombinant ERbeta expressed in baculovirus infected insect cells by fluorescence polarizati...

Bioorg Med Chem 16: 9554-73 (2008)


Article DOI: 10.1016/j.bmc.2008.09.035
BindingDB Entry DOI: 10.7270/Q2MW2GZ8
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50459858
PNG
(CHEMBL4225156)
Show SMILES CCN(CC)C(=O)\C=C\c1ccc(cc1)C1=C(CCOc2cc(F)ccc12)c1ccc(O)cc1 |t:16|
Show InChI InChI=1S/C29H28FNO3/c1-3-31(4-2)28(33)16-7-20-5-8-22(9-6-20)29-25(21-10-13-24(32)14-11-21)17-18-34-27-19-23(30)12-15-26(27)29/h5-16,19,32H,3-4,17-18H2,1-2H3/b16-7+
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n/an/a 9.80n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Antagonist activity at estrogen receptor alpha/beta in human Ishikawa cells after 72 hrs by alkaline phosphatase assay

J Med Chem 61: 514-534 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01917
BindingDB Entry DOI: 10.7270/Q20K2C6G
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50276802
PNG
(4-OHT | Afimoxifene | TamoGel)
Show SMILES CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
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n/an/a 10n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Antagonist activity at estrogen receptor alpha/beta in human Ishikawa cells after 72 hrs by alkaline phosphatase assay

J Med Chem 61: 514-534 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01917
BindingDB Entry DOI: 10.7270/Q20K2C6G
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50544819
PNG
(CHEMBL4648351)
Show SMILES CC(C)(C)OC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(OCCN2CCCC2)cc1 |c:7|
Show InChI InChI=1S/C26H32N2O5/c1-26(2,3)33-25(30)23-22(20-11-8-18(29)16-21(20)32-24(23)27)17-6-9-19(10-7-17)31-15-14-28-12-4-5-13-28/h6-11,16,22,29H,4-5,12-15,27H2,1-3H3
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n/an/a 10n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescent estrogen ligand from recombinant human full length untagged ERalpha expressed in baculovirus infected insect cells incuba...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115261
BindingDB Entry DOI: 10.7270/Q2WD4457
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50275917
PNG
(4-{8-Methoxy-5-[4-(2-piperidin-1-yl-ethoxy)-phenyl...)
Show SMILES COc1ccc2c(OCCC(c3ccc(O)cc3)=C2c2ccc(OCCN3CCCC3)cc2)c1 |c:18|
Show InChI InChI=1S/C29H31NO4/c1-32-25-12-13-27-28(20-25)34-18-14-26(21-4-8-23(31)9-5-21)29(27)22-6-10-24(11-7-22)33-19-17-30-15-2-3-16-30/h4-13,20,31H,2-3,14-19H2,1H3
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n/an/a 10.3n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein labeled estradiol from human recombinant ERalpha expressed in baculovirus infected insect cells by fluorescence polarizat...

Bioorg Med Chem 16: 9554-73 (2008)


Article DOI: 10.1016/j.bmc.2008.09.035
BindingDB Entry DOI: 10.7270/Q2MW2GZ8
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50275964
PNG
(4-{8-Fluoro-5-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl...)
Show SMILES Oc1ccc(cc1)C1=C(c2ccc(OCCN3CCCC3)cc2)c2ccc(F)cc2OCC1 |c:8|
Show InChI InChI=1S/C28H28FNO3/c29-22-7-12-26-27(19-22)33-17-13-25(20-3-8-23(31)9-4-20)28(26)21-5-10-24(11-6-21)32-18-16-30-14-1-2-15-30/h3-12,19,31H,1-2,13-18H2
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n/an/a 10.4n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein labeled estradiol from human recombinant ERalpha expressed in baculovirus infected insect cells by fluorescence polarizat...

Bioorg Med Chem 16: 9554-73 (2008)


Article DOI: 10.1016/j.bmc.2008.09.035
BindingDB Entry DOI: 10.7270/Q2MW2GZ8
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50459856
PNG
(CHEMBL4227113)
Show SMILES Oc1ccc(cc1)C1=C(c2ccc(\C=C\C(=O)Nc3ccccc3)cc2)c2ccc(F)cc2OCC1 |c:8|
Show InChI InChI=1S/C31H24FNO3/c32-24-13-16-28-29(20-24)36-19-18-27(22-11-14-26(34)15-12-22)31(28)23-9-6-21(7-10-23)8-17-30(35)33-25-4-2-1-3-5-25/h1-17,20,34H,18-19H2,(H,33,35)/b17-8+
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n/an/a 12n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor alpha after 2 hrs by fluorescence pol...

J Med Chem 61: 514-534 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01917
BindingDB Entry DOI: 10.7270/Q20K2C6G
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50459860
PNG
(CHEMBL4228649)
Show SMILES OC(=O)\C=C\c1ccc(cc1)C1=C(CCOc2cc(F)ccc12)c1ccc(O)cc1 |t:12|
Show InChI InChI=1S/C25H19FO4/c26-19-8-11-22-23(15-19)30-14-13-21(17-6-9-20(27)10-7-17)25(22)18-4-1-16(2-5-18)3-12-24(28)29/h1-12,15,27H,13-14H2,(H,28,29)/b12-3+
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n/an/a 14n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor alpha after 2 hrs by fluorescence pol...

J Med Chem 61: 514-534 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01917
BindingDB Entry DOI: 10.7270/Q20K2C6G
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50459854
PNG
(CHEMBL4225102)
Show SMILES Oc1ccc(cc1)C1=C(c2ccc(\C=C\C(=O)N3CCNCC3)cc2)c2ccc(F)cc2OCC1 |c:8|
Show InChI InChI=1S/C29H27FN2O3/c30-23-8-11-26-27(19-23)35-18-13-25(21-6-9-24(33)10-7-21)29(26)22-4-1-20(2-5-22)3-12-28(34)32-16-14-31-15-17-32/h1-12,19,31,33H,13-18H2/b12-3+
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n/an/a 14n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor alpha after 2 hrs by fluorescence pol...

J Med Chem 61: 514-534 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01917
BindingDB Entry DOI: 10.7270/Q20K2C6G
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50275965
PNG
(3-{8-Fluoro-5-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl...)
Show SMILES Oc1cccc(c1)C1=C(c2ccc(OCCN3CCCC3)cc2)c2ccc(F)cc2OCC1 |c:8|
Show InChI InChI=1S/C28H28FNO3/c29-22-8-11-26-27(19-22)33-16-12-25(21-4-3-5-23(31)18-21)28(26)20-6-9-24(10-7-20)32-17-15-30-13-1-2-14-30/h3-11,18-19,31H,1-2,12-17H2
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n/an/a 14n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein labeled estradiol from human recombinant ERalpha expressed in baculovirus infected insect cells by fluorescence polarizat...

Bioorg Med Chem 16: 9554-73 (2008)


Article DOI: 10.1016/j.bmc.2008.09.035
BindingDB Entry DOI: 10.7270/Q2MW2GZ8
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50031809
PNG
(CHEMBL3360850)
Show SMILES [H][C@]1(C(O)c2ccc(O)cc2)[C@@H](N(C1=O)c1cc(OC)c(OC)c(OC)c1)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C26H27NO7/c1-31-19-11-7-15(8-12-19)23-22(24(29)16-5-9-18(28)10-6-16)26(30)27(23)17-13-20(32-2)25(34-4)21(14-17)33-3/h5-14,22-24,28-29H,1-4H3/t22-,23+,24?/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled estrogen from human recombinant ERbeta by fluorescence polarization based competitive binding affinity assay

J Med Chem 57: 9370-82 (2014)


Article DOI: 10.1021/jm500670d
BindingDB Entry DOI: 10.7270/Q2BR8TSK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50275919
PNG
(1-{2-[4-(8-Fluoro-4-phenyl-2,3-dihydro-benzo[b]oxe...)
Show SMILES Fc1ccc2c(OCCC(c3ccccc3)=C2c2ccc(OCCN3CCCC3)cc2)c1 |c:16|
Show InChI InChI=1S/C28H28FNO2/c29-23-10-13-26-27(20-23)32-18-14-25(21-6-2-1-3-7-21)28(26)22-8-11-24(12-9-22)31-19-17-30-15-4-5-16-30/h1-3,6-13,20H,4-5,14-19H2
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n/an/a 16.2n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein labeled estradiol from human recombinant ERalpha expressed in baculovirus infected insect cells by fluorescence polarizat...

Bioorg Med Chem 16: 9554-73 (2008)


Article DOI: 10.1016/j.bmc.2008.09.035
BindingDB Entry DOI: 10.7270/Q2MW2GZ8
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50276005
PNG
(CHEMBL472468 | [4-{8-Fluoro-4-[4-(2-pyrrolidin-1-y...)
Show SMILES Oc1ccc(cc1)C1=C(CCOc2cc(F)ccc12)c1ccc(OCCN2CCCC2)cc1 |t:8|
Show InChI InChI=1S/C28H28FNO3/c29-22-7-12-26-27(19-22)33-17-13-25(28(26)21-3-8-23(31)9-4-21)20-5-10-24(11-6-20)32-18-16-30-14-1-2-15-30/h3-12,19,31H,1-2,13-18H2
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n/an/a 17.3n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein labeled estradiol from human recombinant ERbeta expressed in baculovirus infected insect cells by fluorescence polarizati...

Bioorg Med Chem 16: 9554-73 (2008)


Article DOI: 10.1016/j.bmc.2008.09.035
BindingDB Entry DOI: 10.7270/Q2MW2GZ8
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM25870
PNG
(1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3...)
Show SMILES CN(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
Show InChI InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
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n/an/a 19n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Inhibition of [3H]-serotonin reuptake at human SERT expressed in HEK293 cells after 15 to 20 mins by fluorescence neurotransmitter transporter assay

Bioorg Med Chem 19: 1328-48 (2011)


Article DOI: 10.1016/j.bmc.2010.11.054
BindingDB Entry DOI: 10.7270/Q28C9WJ7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50031813
PNG
(CHEMBL3360847)
Show SMILES Oc1ccc(cc1)[C@@H]1N(C(=O)C1(c1ccccc1)c1ccccc1)c1ccc(O)cc1 |r|
Show InChI InChI=1S/C27H21NO3/c29-23-15-11-19(12-16-23)25-27(20-7-3-1-4-8-20,21-9-5-2-6-10-21)26(31)28(25)22-13-17-24(30)18-14-22/h1-18,25,29-30H/t25-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled estrogen from human recombinant ERbeta by fluorescence polarization based competitive binding affinity assay

J Med Chem 57: 9370-82 (2014)


Article DOI: 10.1021/jm500670d
BindingDB Entry DOI: 10.7270/Q2BR8TSK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50544815
PNG
(CHEMBL4643184)
Show SMILES COC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(OCCN2CCCC2)cc1 |c:4|
Show InChI InChI=1S/C23H26N2O5/c1-28-23(27)21-20(18-9-6-16(26)14-19(18)30-22(21)24)15-4-7-17(8-5-15)29-13-12-25-10-2-3-11-25/h4-9,14,20,26H,2-3,10-13,24H2,1H3
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n/an/a 20n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescent estrogen ligand from recombinant human full length untagged ERalpha expressed in baculovirus infected insect cells incuba...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115261
BindingDB Entry DOI: 10.7270/Q2WD4457
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50544818
PNG
(CHEMBL4647229)
Show SMILES CCCCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(OCCN2CCCC2)cc1 |c:7|
Show InChI InChI=1S/C26H32N2O5/c1-2-3-15-32-26(30)24-23(21-11-8-19(29)17-22(21)33-25(24)27)18-6-9-20(10-7-18)31-16-14-28-12-4-5-13-28/h6-11,17,23,29H,2-5,12-16,27H2,1H3
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n/an/a 20n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescent estrogen ligand from recombinant human full length untagged ERalpha expressed in baculovirus infected insect cells incuba...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115261
BindingDB Entry DOI: 10.7270/Q2WD4457
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50544821
PNG
(CHEMBL4646092)
Show SMILES CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(OCCN2CCCCC2)cc1 |c:5|
Show InChI InChI=1S/C25H30N2O5/c1-2-30-25(29)23-22(20-11-8-18(28)16-21(20)32-24(23)26)17-6-9-19(10-7-17)31-15-14-27-12-4-3-5-13-27/h6-11,16,22,28H,2-5,12-15,26H2,1H3
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Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescent estrogen ligand from recombinant human full length untagged ERalpha expressed in baculovirus infected insect cells incuba...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2019.115261
BindingDB Entry DOI: 10.7270/Q2WD4457
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM20608
PNG
(4-Hydroxytamoxifen | 4-Hydroxytamoxifen (9) | 4-[(...)
Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
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n/an/a 20n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein labeled estradiol from human recombinant ERbeta expressed in baculovirus infected insect cells by fluorescence polarizati...

Bioorg Med Chem 16: 9554-73 (2008)


Article DOI: 10.1016/j.bmc.2008.09.035
BindingDB Entry DOI: 10.7270/Q2MW2GZ8
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM50459862
PNG
(CHEMBL4228388)
Show SMILES OC(=O)\C=C\c1ccc(cc1)C1=C(CCOc2ccccc12)c1ccc(O)cc1 |t:12|
Show InChI InChI=1S/C25H20O4/c26-20-12-10-18(11-13-20)21-15-16-29-23-4-2-1-3-22(23)25(21)19-8-5-17(6-9-19)7-14-24(27)28/h1-14,26H,15-16H2,(H,27,28)/b14-7+
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n/an/a 21n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor alpha after 2 hrs by fluorescence pol...

J Med Chem 61: 514-534 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01917
BindingDB Entry DOI: 10.7270/Q20K2C6G
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50459849
PNG
(CHEMBL4229221)
Show SMILES COc1ccc2c(OCCC(c3ccc(O)cc3)=C2c2ccc(\C=C\C(O)=O)cc2)c1 |c:18|
Show InChI InChI=1S/C26H22O5/c1-30-21-11-12-23-24(16-21)31-15-14-22(18-7-9-20(27)10-8-18)26(23)19-5-2-17(3-6-19)4-13-25(28)29/h2-13,16,27H,14-15H2,1H3,(H,28,29)/b13-4+
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n/an/a 23n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor alpha after 2 hrs by fluorescence pol...

J Med Chem 61: 514-534 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01917
BindingDB Entry DOI: 10.7270/Q20K2C6G
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50459854
PNG
(CHEMBL4225102)
Show SMILES Oc1ccc(cc1)C1=C(c2ccc(\C=C\C(=O)N3CCNCC3)cc2)c2ccc(F)cc2OCC1 |c:8|
Show InChI InChI=1S/C29H27FN2O3/c30-23-8-11-26-27(19-23)35-18-13-25(21-6-9-24(33)10-7-21)29(26)22-4-1-20(2-5-22)3-12-28(34)32-16-14-31-15-17-32/h1-12,19,31,33H,13-18H2/b12-3+
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Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor beta after 2 hrs by fluorescence pola...

J Med Chem 61: 514-534 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01917
BindingDB Entry DOI: 10.7270/Q20K2C6G
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50276802
PNG
(4-OHT | Afimoxifene | TamoGel)
Show SMILES CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
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n/an/a 26n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor alpha after 2 hrs by fluorescence pol...

J Med Chem 61: 514-534 (2018)


Article DOI: 10.1021/acs.jmedchem.6b01917
BindingDB Entry DOI: 10.7270/Q20K2C6G
More data for this
Ligand-Target Pair
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