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Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with all data for entry = 50014914   
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))
BDBM50144849
PNG
((2S,3R)-2-(4-(2-(PIPERIDIN-1-YL)ETHOXY)PHENYL)-2,3...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2/t26-,27+/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for human estrogen receptor alpha


Bioorg Med Chem Lett 14: 3753-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.101
BindingDB Entry DOI: 10.7270/Q29886GZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50146272
PNG
((2S,3R)-3-(3-Hydroxy-phenyl)-2-[4-(2-pyrrolidin-1-...)
Show SMILES Oc1cccc(c1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C26H27NO4S/c28-20-5-3-4-19(16-20)26-25(31-23-11-8-21(29)17-24(23)32-26)18-6-9-22(10-7-18)30-15-14-27-12-1-2-13-27/h3-11,16-17,25-26,28-29H,1-2,12-15H2/t25-,26+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for human estrogen receptor alpha


Bioorg Med Chem Lett 14: 3753-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.101
BindingDB Entry DOI: 10.7270/Q29886GZ
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 1.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for human estrogen receptor beta


Bioorg Med Chem Lett 14: 3753-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.101
BindingDB Entry DOI: 10.7270/Q29886GZ
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 1.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for human estrogen receptor alpha


Bioorg Med Chem Lett 14: 3753-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.101
BindingDB Entry DOI: 10.7270/Q29886GZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50146270
PNG
((2S,3R)-3-(3-Hydroxy-phenyl)-2-[4-(2-piperidin-1-y...)
Show SMILES Oc1cccc(c1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H29NO4S/c29-21-6-4-5-20(17-21)27-26(32-24-12-9-22(30)18-25(24)33-27)19-7-10-23(11-8-19)31-16-15-28-13-2-1-3-14-28/h4-12,17-18,26-27,29-30H,1-3,13-16H2/t26-,27+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for human estrogen receptor alpha


Bioorg Med Chem Lett 14: 3753-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.101
BindingDB Entry DOI: 10.7270/Q29886GZ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50149069
PNG
((2S,3R)-2-[3-Bromo-4-(2-pyrrolidin-1-yl-ethoxy)-ph...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2S[C@H]1c1ccc(OCCN2CCCC2)c(Br)c1
Show InChI InChI=1S/C26H26BrNO3S2/c27-21-15-18(5-9-22(21)31-14-13-28-11-1-2-12-28)26-25(17-3-6-19(29)7-4-17)33-24-16-20(30)8-10-23(24)32-26/h3-10,15-16,25-26,29-30H,1-2,11-14H2/t25-,26+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for human estrogen receptor alpha


Bioorg Med Chem Lett 14: 3753-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.101
BindingDB Entry DOI: 10.7270/Q29886GZ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50149070
PNG
((2S,3R)-2-[3-Bromo-4-(2-piperidin-1-yl-ethoxy)-phe...)
Show SMILES Oc1cccc(c1)[C@H]1Sc2cc(O)ccc2S[C@H]1c1ccc(OCCN2CCCCC2)c(Br)c1
Show InChI InChI=1S/C27H28BrNO3S2/c28-22-16-19(7-9-23(22)32-14-13-29-11-2-1-3-12-29)27-26(18-5-4-6-20(30)15-18)34-25-17-21(31)8-10-24(25)33-27/h4-10,15-17,26-27,30-31H,1-3,11-14H2/t26-,27+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for human estrogen receptor alpha


Bioorg Med Chem Lett 14: 3753-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.101
BindingDB Entry DOI: 10.7270/Q29886GZ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50149074
PNG
((2S,3R)-2-[3-Bromo-4-(2-piperidin-1-yl-ethoxy)-phe...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2S[C@H]1c1ccc(OCCN2CCCCC2)c(Br)c1
Show InChI InChI=1S/C27H28BrNO3S2/c28-22-16-19(6-10-23(22)32-15-14-29-12-2-1-3-13-29)27-26(18-4-7-20(30)8-5-18)34-25-17-21(31)9-11-24(25)33-27/h4-11,16-17,26-27,30-31H,1-3,12-15H2/t26-,27+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for human estrogen receptor alpha


Bioorg Med Chem Lett 14: 3753-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.101
BindingDB Entry DOI: 10.7270/Q29886GZ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50149071
PNG
((2S,3R)-3-(3-Hydroxy-phenyl)-2-[4-(2-piperidin-1-y...)
Show SMILES Oc1cccc(c1)[C@H]1Sc2cc(O)ccc2S[C@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H29NO3S2/c29-21-6-4-5-20(17-21)27-26(32-24-12-9-22(30)18-25(24)33-27)19-7-10-23(11-8-19)31-16-15-28-13-2-1-3-14-28/h4-12,17-18,26-27,29-30H,1-3,13-16H2/t26-,27+/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for human estrogen receptor alpha


Bioorg Med Chem Lett 14: 3753-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.101
BindingDB Entry DOI: 10.7270/Q29886GZ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50149072
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-[4-(2-pyrrolidin-1-...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2S[C@H]1c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C26H27NO3S2/c28-20-7-3-18(4-8-20)26-25(31-23-12-9-21(29)17-24(23)32-26)19-5-10-22(11-6-19)30-16-15-27-13-1-2-14-27/h3-12,17,25-26,28-29H,1-2,13-16H2/t25-,26+/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for human estrogen receptor alpha


Bioorg Med Chem Lett 14: 3753-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.101
BindingDB Entry DOI: 10.7270/Q29886GZ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50149073
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-[4-(2-piperidin-1-y...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2S[C@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H29NO3S2/c29-21-8-4-19(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)20-6-11-23(12-7-20)31-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2/t26-,27+/m0/s1
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n/an/a 21n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for human estrogen receptor alpha


Bioorg Med Chem Lett 14: 3753-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.101
BindingDB Entry DOI: 10.7270/Q29886GZ
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50146272
PNG
((2S,3R)-3-(3-Hydroxy-phenyl)-2-[4-(2-pyrrolidin-1-...)
Show SMILES Oc1cccc(c1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C26H27NO4S/c28-20-5-3-4-19(16-20)26-25(31-23-11-8-21(29)17-24(23)32-26)18-6-9-22(10-7-18)30-15-14-27-12-1-2-13-27/h3-11,16-17,25-26,28-29H,1-2,12-15H2/t25-,26+/m0/s1
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n/an/a 38n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for human estrogen receptor beta


Bioorg Med Chem Lett 14: 3753-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.101
BindingDB Entry DOI: 10.7270/Q29886GZ
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50144849
PNG
((2S,3R)-2-(4-(2-(PIPERIDIN-1-YL)ETHOXY)PHENYL)-2,3...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2/t26-,27+/m0/s1
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n/an/a 45n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for human estrogen receptor beta


Bioorg Med Chem Lett 14: 3753-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.101
BindingDB Entry DOI: 10.7270/Q29886GZ
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50149069
PNG
((2S,3R)-2-[3-Bromo-4-(2-pyrrolidin-1-yl-ethoxy)-ph...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2S[C@H]1c1ccc(OCCN2CCCC2)c(Br)c1
Show InChI InChI=1S/C26H26BrNO3S2/c27-21-15-18(5-9-22(21)31-14-13-28-11-1-2-12-28)26-25(17-3-6-19(29)7-4-17)33-24-16-20(30)8-10-23(24)32-26/h3-10,15-16,25-26,29-30H,1-2,11-14H2/t25-,26+/m1/s1
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n/an/a 87n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for human estrogen receptor beta


Bioorg Med Chem Lett 14: 3753-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.101
BindingDB Entry DOI: 10.7270/Q29886GZ
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50149074
PNG
((2S,3R)-2-[3-Bromo-4-(2-piperidin-1-yl-ethoxy)-phe...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2S[C@H]1c1ccc(OCCN2CCCCC2)c(Br)c1
Show InChI InChI=1S/C27H28BrNO3S2/c28-22-16-19(6-10-23(22)32-15-14-29-12-2-1-3-13-29)27-26(18-4-7-20(30)8-5-18)34-25-17-21(31)9-11-24(25)33-27/h4-11,16-17,26-27,30-31H,1-3,12-15H2/t26-,27+/m1/s1
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n/an/a 111n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for human estrogen receptor beta


Bioorg Med Chem Lett 14: 3753-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.101
BindingDB Entry DOI: 10.7270/Q29886GZ
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50146270
PNG
((2S,3R)-3-(3-Hydroxy-phenyl)-2-[4-(2-piperidin-1-y...)
Show SMILES Oc1cccc(c1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H29NO4S/c29-21-6-4-5-20(17-21)27-26(32-24-12-9-22(30)18-25(24)33-27)19-7-10-23(11-8-19)31-16-15-28-13-2-1-3-14-28/h4-12,17-18,26-27,29-30H,1-3,13-16H2/t26-,27+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for human estrogen receptor beta


Bioorg Med Chem Lett 14: 3753-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.101
BindingDB Entry DOI: 10.7270/Q29886GZ
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50149070
PNG
((2S,3R)-2-[3-Bromo-4-(2-piperidin-1-yl-ethoxy)-phe...)
Show SMILES Oc1cccc(c1)[C@H]1Sc2cc(O)ccc2S[C@H]1c1ccc(OCCN2CCCCC2)c(Br)c1
Show InChI InChI=1S/C27H28BrNO3S2/c28-22-16-19(7-9-23(22)32-14-13-29-11-2-1-3-12-29)27-26(18-5-4-6-20(30)15-18)34-25-17-21(31)8-10-24(25)33-27/h4-10,15-17,26-27,30-31H,1-3,11-14H2/t26-,27+/m1/s1
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n/an/a 161n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for human estrogen receptor beta


Bioorg Med Chem Lett 14: 3753-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.101
BindingDB Entry DOI: 10.7270/Q29886GZ
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50149072
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-[4-(2-pyrrolidin-1-...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2S[C@H]1c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C26H27NO3S2/c28-20-7-3-18(4-8-20)26-25(31-23-12-9-21(29)17-24(23)32-26)19-5-10-22(11-6-19)30-16-15-27-13-1-2-14-27/h3-12,17,25-26,28-29H,1-2,13-16H2/t25-,26+/m0/s1
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n/an/a 266n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for human estrogen receptor beta


Bioorg Med Chem Lett 14: 3753-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.101
BindingDB Entry DOI: 10.7270/Q29886GZ
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50149073
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-[4-(2-piperidin-1-y...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2S[C@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H29NO3S2/c29-21-8-4-19(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)20-6-11-23(12-7-20)31-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2/t26-,27+/m0/s1
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Similars

Article
PubMed
n/an/a 326n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for human estrogen receptor beta


Bioorg Med Chem Lett 14: 3753-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.101
BindingDB Entry DOI: 10.7270/Q29886GZ
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50149071
PNG
((2S,3R)-3-(3-Hydroxy-phenyl)-2-[4-(2-piperidin-1-y...)
Show SMILES Oc1cccc(c1)[C@H]1Sc2cc(O)ccc2S[C@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H29NO3S2/c29-21-6-4-5-20(17-21)27-26(32-24-12-9-22(30)18-25(24)33-27)19-7-10-23(11-8-19)31-16-15-28-13-2-1-3-14-28/h4-12,17-18,26-27,29-30H,1-3,13-16H2/t26-,27+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 583n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for human estrogen receptor beta


Bioorg Med Chem Lett 14: 3753-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.101
BindingDB Entry DOI: 10.7270/Q29886GZ
More data for this
Ligand-Target Pair