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PubMed code 16722623

Compile data set for download or QSAR
Found 12 hits of Enzyme Inhibition Constant Data   
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))
BDBM50187236
PNG
((S)-5-[4-(2-piperidin-1-yl-ethoxy)-phenyl]-5,11-di...)
Show SMILES Oc1ccc2C3=C(COc2c1)c1ccc(O)cc1O[C@H]3c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C29H29NO5/c31-20-7-11-24-26(16-20)34-18-25-23-10-6-21(32)17-27(23)35-29(28(24)25)19-4-8-22(9-5-19)33-15-14-30-12-2-1-3-13-30/h4-11,16-17,29,31-32H,1-3,12-15,18H2/t29-/m0/s1
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n/an/a 0.610n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha


J Med Chem 49: 3056-9 (2006)


Article DOI: 10.1021/jm060353u
BindingDB Entry DOI: 10.7270/Q2G73D9H
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50187236
PNG
((S)-5-[4-(2-piperidin-1-yl-ethoxy)-phenyl]-5,11-di...)
Show SMILES Oc1ccc2C3=C(COc2c1)c1ccc(O)cc1O[C@H]3c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C29H29NO5/c31-20-7-11-24-26(16-20)34-18-25-23-10-6-21(32)17-27(23)35-29(28(24)25)19-4-8-22(9-5-19)33-15-14-30-12-2-1-3-13-30/h4-11,16-17,29,31-32H,1-3,12-15,18H2/t29-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta


J Med Chem 49: 3056-9 (2006)


Article DOI: 10.1021/jm060353u
BindingDB Entry DOI: 10.7270/Q2G73D9H
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM19441
PNG
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
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n/an/a 1.80n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha


J Med Chem 49: 3056-9 (2006)


Article DOI: 10.1021/jm060353u
BindingDB Entry DOI: 10.7270/Q2G73D9H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50187243
PNG
(17-ethinyl-3,17-estradiol | 17-ethinyl-3,17-oestra...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C
Show InChI InChI=1/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/s2
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n/an/a 2n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha


J Med Chem 49: 3056-9 (2006)


Article DOI: 10.1021/jm060353u
BindingDB Entry DOI: 10.7270/Q2G73D9H
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50187243
PNG
(17-ethinyl-3,17-estradiol | 17-ethinyl-3,17-oestra...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C
Show InChI InChI=1/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/s2
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n/an/a 8.10n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta


J Med Chem 49: 3056-9 (2006)


Article DOI: 10.1021/jm060353u
BindingDB Entry DOI: 10.7270/Q2G73D9H
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM19441
PNG
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
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n/an/a 8.20n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta


J Med Chem 49: 3056-9 (2006)


Article DOI: 10.1021/jm060353u
BindingDB Entry DOI: 10.7270/Q2G73D9H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50187241
PNG
((R)-5-[4-(2-piperidin-1-yl-ethoxy)-phenyl]-5,11-di...)
Show SMILES Oc1ccc2C3=C(COc2c1)c1ccc(O)cc1O[C@@H]3c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C29H29NO5/c31-20-7-11-24-26(16-20)34-18-25-23-10-6-21(32)17-27(23)35-29(28(24)25)19-4-8-22(9-5-19)33-15-14-30-12-2-1-3-13-30/h4-11,16-17,29,31-32H,1-3,12-15,18H2/t29-/m1/s1
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n/an/a 20.3n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta


J Med Chem 49: 3056-9 (2006)


Article DOI: 10.1021/jm060353u
BindingDB Entry DOI: 10.7270/Q2G73D9H
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50187241
PNG
((R)-5-[4-(2-piperidin-1-yl-ethoxy)-phenyl]-5,11-di...)
Show SMILES Oc1ccc2C3=C(COc2c1)c1ccc(O)cc1O[C@@H]3c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C29H29NO5/c31-20-7-11-24-26(16-20)34-18-25-23-10-6-21(32)17-27(23)35-29(28(24)25)19-4-8-22(9-5-19)33-15-14-30-12-2-1-3-13-30/h4-11,16-17,29,31-32H,1-3,12-15,18H2/t29-/m1/s1
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n/an/a 51n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha


J Med Chem 49: 3056-9 (2006)


Article DOI: 10.1021/jm060353u
BindingDB Entry DOI: 10.7270/Q2G73D9H
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50187238
PNG
(2,2-dimethyl-propionic acid (S)-8-(2,2-dimethyl-pr...)
Show SMILES CC(C)(C)C(=O)Oc1ccc2C3=C(COc2c1)c1ccc(OC(=O)C(C)(C)C)cc1O[C@H]3c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C39H45NO7/c1-38(2,3)36(41)45-27-15-17-30-32(22-27)44-24-31-29-16-14-28(46-37(42)39(4,5)6)23-33(29)47-35(34(30)31)25-10-12-26(13-11-25)43-21-20-40-18-8-7-9-19-40/h10-17,22-23,35H,7-9,18-21,24H2,1-6H3/t35-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha


J Med Chem 49: 3056-9 (2006)


Article DOI: 10.1021/jm060353u
BindingDB Entry DOI: 10.7270/Q2G73D9H
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50187240
PNG
(2,2-Dimethyl-propionic acid (R)-8-(2,2-dimethyl-pr...)
Show SMILES CC(C)(C)C(=O)Oc1ccc2C3=C(COc2c1)c1ccc(OC(=O)C(C)(C)C)cc1O[C@@H]3c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C39H45NO7/c1-38(2,3)36(41)45-27-15-17-30-32(22-27)44-24-31-29-16-14-28(46-37(42)39(4,5)6)23-33(29)47-35(34(30)31)25-10-12-26(13-11-25)43-21-20-40-18-8-7-9-19-40/h10-17,22-23,35H,7-9,18-21,24H2,1-6H3/t35-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha


J Med Chem 49: 3056-9 (2006)


Article DOI: 10.1021/jm060353u
BindingDB Entry DOI: 10.7270/Q2G73D9H
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50187238
PNG
(2,2-dimethyl-propionic acid (S)-8-(2,2-dimethyl-pr...)
Show SMILES CC(C)(C)C(=O)Oc1ccc2C3=C(COc2c1)c1ccc(OC(=O)C(C)(C)C)cc1O[C@H]3c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C39H45NO7/c1-38(2,3)36(41)45-27-15-17-30-32(22-27)44-24-31-29-16-14-28(46-37(42)39(4,5)6)23-33(29)47-35(34(30)31)25-10-12-26(13-11-25)43-21-20-40-18-8-7-9-19-40/h10-17,22-23,35H,7-9,18-21,24H2,1-6H3/t35-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta


J Med Chem 49: 3056-9 (2006)


Article DOI: 10.1021/jm060353u
BindingDB Entry DOI: 10.7270/Q2G73D9H
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50187240
PNG
(2,2-Dimethyl-propionic acid (R)-8-(2,2-dimethyl-pr...)
Show SMILES CC(C)(C)C(=O)Oc1ccc2C3=C(COc2c1)c1ccc(OC(=O)C(C)(C)C)cc1O[C@@H]3c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C39H45NO7/c1-38(2,3)36(41)45-27-15-17-30-32(22-27)44-24-31-29-16-14-28(46-37(42)39(4,5)6)23-33(29)47-35(34(30)31)25-10-12-26(13-11-25)43-21-20-40-18-8-7-9-19-40/h10-17,22-23,35H,7-9,18-21,24H2,1-6H3/t35-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta


J Med Chem 49: 3056-9 (2006)


Article DOI: 10.1021/jm060353u
BindingDB Entry DOI: 10.7270/Q2G73D9H
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%