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Compile Data Set for Download or QSAR

Found 345 hits with Last Name = 'kraker' and Initial = 'b'   
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))
BDBM50204815
PNG
((R)-N-(4-(4-hydroxyphenyl)butan-2-yl)-2-(2-phenyl-...)
Show SMILES C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c([nH]c2ccccc12)-c1ccccc1
Show InChI InChI=1S/C26H26N2O2/c1-18(11-12-19-13-15-21(29)16-14-19)27-25(30)17-23-22-9-5-6-10-24(22)28-26(23)20-7-3-2-4-8-20/h2-10,13-16,18,28-29H,11-12,17H2,1H3,(H,27,30)/t18-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay


Bioorg Med Chem Lett 17: 2322-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.054
BindingDB Entry DOI: 10.7270/Q2PC322G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50204813
PNG
(CHEMBL241301 | N-(4-(4-hydroxyphenyl)butan-2-yl)-2...)
Show SMILES CC(CCc1ccc(O)cc1)NC(=O)Cc1c([nH]c2ccccc12)-c1ccccc1 |w:1.0|
Show InChI InChI=1S/C26H26N2O2/c1-18(11-12-19-13-15-21(29)16-14-19)27-25(30)17-23-22-9-5-6-10-24(22)28-26(23)20-7-3-2-4-8-20/h2-10,13-16,18,28-29H,11-12,17H2,1H3,(H,27,30)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay


Bioorg Med Chem Lett 17: 2322-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.054
BindingDB Entry DOI: 10.7270/Q2PC322G
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [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 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length human recombinant ERbeta after 3 hrs by scintillation proximity assay


Bioorg Med Chem Lett 17: 2322-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.054
BindingDB Entry DOI: 10.7270/Q2PC322G
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 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay


Bioorg Med Chem Lett 17: 2322-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.054
BindingDB Entry DOI: 10.7270/Q2PC322G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol receptor beta (ERβ)


(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 1.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at human recombinant ERbeta


Bioorg Med Chem Lett 17: 6295-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.001
BindingDB Entry DOI: 10.7270/Q2JQ11VT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol receptor beta (ERβ)


(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 1.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERbeta


Bioorg Med Chem Lett 16: 834-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.014
BindingDB Entry DOI: 10.7270/Q2R78G0P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol receptor beta (ERβ)


(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 1.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 17: 2944-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.053
BindingDB Entry DOI: 10.7270/Q2D50NS7
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 1.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant ERalpha by scintillation proximity assay


Bioorg Med Chem Lett 17: 2944-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.053
BindingDB Entry DOI: 10.7270/Q2D50NS7
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 1.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at human recombinant ERalpha


Bioorg Med Chem Lett 17: 6295-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.001
BindingDB Entry DOI: 10.7270/Q2JQ11VT
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 1.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERalpha


Bioorg Med Chem Lett 16: 834-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.014
BindingDB Entry DOI: 10.7270/Q2R78G0P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50204802
PNG
((S)-N-(1-(1-(4-(2-(piperidin-1-yl)ethoxy)benzyl)-5...)
Show SMILES C[C@H](NC(=O)Cc1c([nH]c2ccccc12)-c1ccccc1)c1c(C)c2cc(O)ccc2n1Cc1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C41H44N4O3/c1-28-35-25-32(46)17-20-38(35)45(27-30-15-18-33(19-16-30)48-24-23-44-21-9-4-10-22-44)41(28)29(2)42-39(47)26-36-34-13-7-8-14-37(34)43-40(36)31-11-5-3-6-12-31/h3,5-8,11-20,25,29,43,46H,4,9-10,21-24,26-27H2,1-2H3,(H,42,47)/t29-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay


Bioorg Med Chem Lett 17: 2322-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.054
BindingDB Entry DOI: 10.7270/Q2PC322G
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:18|
Show InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
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n/an/a 2.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at AR


Bioorg Med Chem Lett 17: 6295-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.001
BindingDB Entry DOI: 10.7270/Q2JQ11VT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:18|
Show InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
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n/an/a 2.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to androgen receptor


Bioorg Med Chem Lett 17: 2944-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.053
BindingDB Entry DOI: 10.7270/Q2D50NS7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:18|
Show InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
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n/an/a 2.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against AR


Bioorg Med Chem Lett 16: 834-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.014
BindingDB Entry DOI: 10.7270/Q2R78G0P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50204806
PNG
(CHEMBL437190 | N-((S)-1-(1-((S)-4-(2-((S)-3-methyl...)
Show SMILES C[C@H](NC(=O)Cc1c([nH]c2ccccc12)-c1ccccc1)c1c(C)c2cc(O)ccc2n1Cc1ccc(OCCN2CC[C@H](C)C2)cc1
Show InChI InChI=1S/C41H44N4O3/c1-27-19-20-44(25-27)21-22-48-33-16-13-30(14-17-33)26-45-38-18-15-32(46)23-35(38)28(2)41(45)29(3)42-39(47)24-36-34-11-7-8-12-37(34)43-40(36)31-9-5-4-6-10-31/h4-18,23,27,29,43,46H,19-22,24-26H2,1-3H3,(H,42,47)/t27-,29-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay


Bioorg Med Chem Lett 17: 2322-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.054
BindingDB Entry DOI: 10.7270/Q2PC322G
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50204796
PNG
((R)-2-(1-(4-(4-(piperidin-1-yl)butoxy)benzyl)-2-ph...)
Show SMILES C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)n(Cc2ccc(OCCCCN3CCCCC3)cc2)c2ccccc12
Show InChI InChI=1S/C42H49N3O3/c1-32(16-17-33-18-22-36(46)23-19-33)43-41(47)30-39-38-14-6-7-15-40(38)45(42(39)35-12-4-2-5-13-35)31-34-20-24-37(25-21-34)48-29-11-10-28-44-26-8-3-9-27-44/h2,4-7,12-15,18-25,32,46H,3,8-11,16-17,26-31H2,1H3,(H,43,47)/t32-/m1/s1
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n/an/a 4.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay


Bioorg Med Chem Lett 17: 2322-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.054
BindingDB Entry DOI: 10.7270/Q2PC322G
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50204799
PNG
((R)-N-(4-(4-hydroxyphenyl)butan-2-yl)-2-(2-phenyl-...)
Show SMILES C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c([nH]c2ccc(OCCCCCN3CCCCC3)cc12)-c1ccccc1
Show InChI InChI=1S/C36H45N3O3/c1-27(13-14-28-15-17-30(40)18-16-28)37-35(41)26-33-32-25-31(42-24-10-4-9-23-39-21-7-3-8-22-39)19-20-34(32)38-36(33)29-11-5-2-6-12-29/h2,5-6,11-12,15-20,25,27,38,40H,3-4,7-10,13-14,21-24,26H2,1H3,(H,37,41)/t27-/m1/s1
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n/an/a 6.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay


Bioorg Med Chem Lett 17: 2322-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.054
BindingDB Entry DOI: 10.7270/Q2PC322G
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50204798
PNG
((R)-2-(1-(4-(3-(piperidin-1-yl)propoxy)benzyl)-2-p...)
Show SMILES C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)n(Cc2ccc(OCCCN3CCCCC3)cc2)c2ccccc12
Show InChI InChI=1S/C41H47N3O3/c1-31(15-16-32-17-21-35(45)22-18-32)42-40(46)29-38-37-13-6-7-14-39(37)44(41(38)34-11-4-2-5-12-34)30-33-19-23-36(24-20-33)47-28-10-27-43-25-8-3-9-26-43/h2,4-7,11-14,17-24,31,45H,3,8-10,15-16,25-30H2,1H3,(H,42,46)/t31-/m1/s1
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n/an/a 7.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay


Bioorg Med Chem Lett 17: 2322-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.054
BindingDB Entry DOI: 10.7270/Q2PC322G
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50211101
PNG
((8R,9S,10S,13S,14S,17S)-17-hydroxy-13-methyl-10-vi...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C=C)[C@@H]1CC[C@@H]2O |t:8|
Show InChI InChI=1S/C20H28O2/c1-3-20-11-8-14(21)12-13(20)4-5-15-16-6-7-18(22)19(16,2)10-9-17(15)20/h3,12,15-18,22H,1,4-11H2,2H3/t15-,16-,17-,18-,19-,20-/m0/s1
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n/an/a 7.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to androgen receptor


Bioorg Med Chem Lett 17: 2944-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.053
BindingDB Entry DOI: 10.7270/Q2D50NS7
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50211101
PNG
((8R,9S,10S,13S,14S,17S)-17-hydroxy-13-methyl-10-vi...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C=C)[C@@H]1CC[C@@H]2O |t:8|
Show InChI InChI=1S/C20H28O2/c1-3-20-11-8-14(21)12-13(20)4-5-15-16-6-7-18(22)19(16,2)10-9-17(15)20/h3,12,15-18,22H,1,4-11H2,2H3/t15-,16-,17-,18-,19-,20-/m0/s1
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n/an/a 7.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at AR


Bioorg Med Chem Lett 17: 6295-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.001
BindingDB Entry DOI: 10.7270/Q2JQ11VT
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50178337
PNG
((10S,13S,17S)-17-hydroxy-13-methyl-10-vinyl-1,7,8,...)
Show SMILES C[C@]12CCC3C(CCC4=CC(=O)CC[C@]34C=C)C1CC[C@@H]2O |t:8|
Show InChI InChI=1S/C20H28O2/c1-3-20-11-8-14(21)12-13(20)4-5-15-16-6-7-18(22)19(16,2)10-9-17(15)20/h3,12,15-18,22H,1,4-11H2,2H3/t15?,16?,17?,18-,19-,20-/m0/s1
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n/an/a 7.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against AR


Bioorg Med Chem Lett 16: 834-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.014
BindingDB Entry DOI: 10.7270/Q2R78G0P
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50204800
PNG
((R)-N-(4-(4-hydroxyphenyl)butan-2-yl)-2-(2-phenyl-...)
Show SMILES C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c([nH]c2cc(OCCN3CCCCC3)ccc12)-c1ccccc1
Show InChI InChI=1S/C33H39N3O3/c1-24(10-11-25-12-14-27(37)15-13-25)34-32(38)23-30-29-17-16-28(39-21-20-36-18-6-3-7-19-36)22-31(29)35-33(30)26-8-4-2-5-9-26/h2,4-5,8-9,12-17,22,24,35,37H,3,6-7,10-11,18-21,23H2,1H3,(H,34,38)/t24-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay


Bioorg Med Chem Lett 17: 2322-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.054
BindingDB Entry DOI: 10.7270/Q2PC322G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50223235
PNG
((8R,9S,10S,13S,14S,17S)-3,13-dimethyl-10-vinyl-2,7...)
Show SMILES CC1=CC2=CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@]2(CC1)C=C |t:1,3|
Show InChI InChI=1S/C21H30O/c1-4-21-12-9-14(2)13-15(21)5-6-16-17-7-8-19(22)20(17,3)11-10-18(16)21/h4-5,13,16-19,22H,1,6-12H2,2-3H3/t16-,17-,18-,19-,20-,21-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at human recombinant ERbeta


Bioorg Med Chem Lett 17: 6295-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.001
BindingDB Entry DOI: 10.7270/Q2JQ11VT
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50204809
PNG
((R)-N-(4-(4-hydroxyphenyl)butan-2-yl)-2-(2-phenyl-...)
Show SMILES C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c([nH]c2cc(OCCCN3CCCC3)ccc12)-c1ccccc1
Show InChI InChI=1S/C33H39N3O3/c1-24(10-11-25-12-14-27(37)15-13-25)34-32(38)23-30-29-17-16-28(39-21-7-20-36-18-5-6-19-36)22-31(29)35-33(30)26-8-3-2-4-9-26/h2-4,8-9,12-17,22,24,35,37H,5-7,10-11,18-21,23H2,1H3,(H,34,38)/t24-/m1/s1
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n/an/a 9.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay


Bioorg Med Chem Lett 17: 2322-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.054
BindingDB Entry DOI: 10.7270/Q2PC322G
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50223229
PNG
((8R,9S,10R,13S,14S,17S)-3,10,13-trimethyl-2,7,8,9,...)
Show SMILES CC1=CC2=CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 |t:1,3|
Show InChI InChI=1S/C20H30O/c1-13-8-10-19(2)14(12-13)4-5-15-16-6-7-18(21)20(16,3)11-9-17(15)19/h4,12,15-18,21H,5-11H2,1-3H3/t15-,16-,17-,18-,19-,20-/m0/s1
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n/an/a 9.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at human recombinant ERbeta


Bioorg Med Chem Lett 17: 6295-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.001
BindingDB Entry DOI: 10.7270/Q2JQ11VT
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50223237
PNG
((3beta,17beta)-androst-5-ene-3,17-diol | 3beta,17b...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O |t:7|
Show InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1
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n/an/a 9.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at human recombinant ERbeta


Bioorg Med Chem Lett 17: 6295-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.001
BindingDB Entry DOI: 10.7270/Q2JQ11VT
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50204804
PNG
((R)-N-(4-(4-hydroxyphenyl)butan-2-yl)-2-(2-phenyl-...)
Show SMILES C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c([nH]c2cc(OCCCCN3CCCCC3)ccc12)-c1ccccc1
Show InChI InChI=1S/C35H43N3O3/c1-26(12-13-27-14-16-29(39)17-15-27)36-34(40)25-32-31-19-18-30(41-23-9-8-22-38-20-6-3-7-21-38)24-33(31)37-35(32)28-10-4-2-5-11-28/h2,4-5,10-11,14-19,24,26,37,39H,3,6-9,12-13,20-23,25H2,1H3,(H,36,40)/t26-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay


Bioorg Med Chem Lett 17: 2322-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.054
BindingDB Entry DOI: 10.7270/Q2PC322G
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50178323
PNG
((3S,10R,13S,17S)-10,13-Dimethyl-2,3,4,7,8,9,10,11,...)
Show SMILES C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C1CC[C@@H]2O |t:7|
Show InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14?,15?,16?,17-,18-,19-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERbeta


Bioorg Med Chem Lett 16: 834-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.014
BindingDB Entry DOI: 10.7270/Q2R78G0P
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50211106
PNG
((3S,8R,9S,10S,13S,14S,17S)-13-methyl-10-vinyl-2,3,...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C=C)[C@@H]1CC[C@@H]2O |t:7|
Show InChI InChI=1S/C20H30O2/c1-3-20-11-8-14(21)12-13(20)4-5-15-16-6-7-18(22)19(16,2)10-9-17(15)20/h3-4,14-18,21-22H,1,5-12H2,2H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at human recombinant ERbeta


Bioorg Med Chem Lett 17: 6295-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.001
BindingDB Entry DOI: 10.7270/Q2JQ11VT
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50211106
PNG
((3S,8R,9S,10S,13S,14S,17S)-13-methyl-10-vinyl-2,3,...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C=C)[C@@H]1CC[C@@H]2O |t:7|
Show InChI InChI=1S/C20H30O2/c1-3-20-11-8-14(21)12-13(20)4-5-15-16-6-7-18(22)19(16,2)10-9-17(15)20/h3-4,14-18,21-22H,1,5-12H2,2H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 17: 2944-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.053
BindingDB Entry DOI: 10.7270/Q2D50NS7
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50178318
PNG
((3S,10R,13S,17S,Z)-10-(2-fluorovinyl)-13-methyl-2,...)
Show SMILES C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34\C=C/F)C1CC[C@@H]2O |t:7|
Show InChI InChI=1S/C20H29FO2/c1-19-8-7-17-15(16(19)4-5-18(19)23)3-2-13-12-14(22)6-9-20(13,17)10-11-21/h2,10-11,14-18,22-23H,3-9,12H2,1H3/b11-10-/t14-,15?,16?,17?,18-,19-,20+/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against AR


Bioorg Med Chem Lett 16: 834-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.014
BindingDB Entry DOI: 10.7270/Q2R78G0P
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50178314
PNG
((3S,10S,13S,17S)-13-methyl-10-vinyl-2,3,4,7,8,9,10...)
Show SMILES C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C=C)C1CC[C@@H]2O |t:7|
Show InChI InChI=1S/C20H30O2/c1-3-20-11-8-14(21)12-13(20)4-5-15-16-6-7-18(22)19(16,2)10-9-17(15)20/h3-4,14-18,21-22H,1,5-12H2,2H3/t14-,15?,16?,17?,18-,19-,20-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERbeta


Bioorg Med Chem Lett 16: 834-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.014
BindingDB Entry DOI: 10.7270/Q2R78G0P
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50204803
PNG
(2-(2-phenyl-1H-indol-3-yl)-N-(4-phenylbutan-2-yl)a...)
Show SMILES CC(CCc1ccccc1)NC(=O)Cc1c([nH]c2ccccc12)-c1ccccc1 |w:1.0|
Show InChI InChI=1S/C26H26N2O/c1-19(16-17-20-10-4-2-5-11-20)27-25(29)18-23-22-14-8-9-15-24(22)28-26(23)21-12-6-3-7-13-21/h2-15,19,28H,16-18H2,1H3,(H,27,29)
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay


Bioorg Med Chem Lett 17: 2322-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.054
BindingDB Entry DOI: 10.7270/Q2PC322G
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50204812
PNG
((R)-N-(4-(4-hydroxyphenyl)butan-2-yl)-2-(2-phenyl-...)
Show SMILES C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c([nH]c2c(OCCCCCN3CCCCC3)cccc12)-c1ccccc1
Show InChI InChI=1S/C36H45N3O3/c1-27(16-17-28-18-20-30(40)21-19-28)37-34(41)26-32-31-14-11-15-33(36(31)38-35(32)29-12-5-2-6-13-29)42-25-10-4-9-24-39-22-7-3-8-23-39/h2,5-6,11-15,18-21,27,38,40H,3-4,7-10,16-17,22-26H2,1H3,(H,37,41)/t27-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay


Bioorg Med Chem Lett 17: 2322-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.054
BindingDB Entry DOI: 10.7270/Q2PC322G
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50204805
PNG
((R)-N-(4-(4-hydroxyphenyl)butan-2-yl)-2-(2-phenyl-...)
Show SMILES C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c([nH]c2cc(OCCCN3CCCCC3)ccc12)-c1ccccc1
Show InChI InChI=1S/C34H41N3O3/c1-25(11-12-26-13-15-28(38)16-14-26)35-33(39)24-31-30-18-17-29(40-22-8-21-37-19-6-3-7-20-37)23-32(30)36-34(31)27-9-4-2-5-10-27/h2,4-5,9-10,13-18,23,25,36,38H,3,6-8,11-12,19-22,24H2,1H3,(H,35,39)/t25-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay


Bioorg Med Chem Lett 17: 2322-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.054
BindingDB Entry DOI: 10.7270/Q2PC322G
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50178329
PNG
((3S,10S,13S,17S)-17-ethynyl-13-methyl-10-vinyl-2,3...)
Show SMILES C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C=C)C1CC[C@@]2(O)C#C |t:7|
Show InChI InChI=1S/C22H30O2/c1-4-21-12-8-16(23)14-15(21)6-7-17-18-10-13-22(24,5-2)20(18,3)11-9-19(17)21/h2,4,6,16-19,23-24H,1,7-14H2,3H3/t16-,17?,18?,19?,20-,21-,22-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERbeta


Bioorg Med Chem Lett 16: 834-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.014
BindingDB Entry DOI: 10.7270/Q2R78G0P
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50223228
PNG
((3S,8R,9S,10S,13S,14S,17S)-17-ethynyl-13-methyl-10...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C=C)[C@@H]1CC[C@@]2(O)C#C |t:7|
Show InChI InChI=1S/C22H30O2/c1-4-21-12-8-16(23)14-15(21)6-7-17-18-10-13-22(24,5-2)20(18,3)11-9-19(17)21/h2,4,6,16-19,23-24H,1,7-14H2,3H3/t16-,17-,18-,19-,20-,21-,22-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at human recombinant ERbeta


Bioorg Med Chem Lett 17: 6295-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.001
BindingDB Entry DOI: 10.7270/Q2JQ11VT
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50211105
PNG
((3S,4R,8R,9S,10S,13S,14S,17S)-4-allyl-13-methyl-10...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4[C@@H](CC=C)[C@@H](O)CC[C@]34C=C)[C@@H]1CC[C@@H]2O |t:7|
Show InChI InChI=1S/C23H34O2/c1-4-6-16-18-8-7-15-17-9-10-21(25)22(17,3)13-11-19(15)23(18,5-2)14-12-20(16)24/h4-5,8,15-17,19-21,24-25H,1-2,6-7,9-14H2,3H3/t15-,16+,17-,19-,20-,21-,22-,23-/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 to androgen receptor


Bioorg Med Chem Lett 17: 2944-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.053
BindingDB Entry DOI: 10.7270/Q2D50NS7
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50211111
PNG
((3S,8R,9S,10S,13S,14S,17S,Z)-13-methyl-10-(prop-1-...)
Show SMILES C\C=C/[C@]12CC[C@H](O)CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@H]21 |c:10|
Show InChI InChI=1S/C21H32O2/c1-3-10-21-12-8-15(22)13-14(21)4-5-16-17-6-7-19(23)20(17,2)11-9-18(16)21/h3-4,10,15-19,22-23H,5-9,11-13H2,1-2H3/b10-3-/t15-,16-,17-,18-,19-,20-,21-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 17: 2944-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.053
BindingDB Entry DOI: 10.7270/Q2D50NS7
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50211100
PNG
((3S,8R,9S,10R,13S,14S,17S)-10-ethyl-13-methyl-2,3,...)
Show SMILES CC[C@]12CC[C@H](O)CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@H]21 |c:9|
Show InChI InChI=1S/C20H32O2/c1-3-20-11-8-14(21)12-13(20)4-5-15-16-6-7-18(22)19(16,2)10-9-17(15)20/h4,14-18,21-22H,3,5-12H2,1-2H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 17: 2944-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.053
BindingDB Entry DOI: 10.7270/Q2D50NS7
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50178316
PNG
((3S,10R,13S,17S)-10-ethyl-13-methyl-2,3,4,7,8,9,10...)
Show SMILES CC[C@]12CC[C@H](O)CC1=CCC1C3CC[C@H](O)[C@@]3(C)CCC21 |c:9|
Show InChI InChI=1S/C20H32O2/c1-3-20-11-8-14(21)12-13(20)4-5-15-16-6-7-18(22)19(16,2)10-9-17(15)20/h4,14-18,21-22H,3,5-12H2,1-2H3/t14-,15?,16?,17?,18-,19-,20-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERbeta


Bioorg Med Chem Lett 16: 834-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.014
BindingDB Entry DOI: 10.7270/Q2R78G0P
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50178333
PNG
((3S,10S,13S,17S,Z)-13-methyl-10-(prop-1-enyl)-2,3,...)
Show SMILES C\C=C/[C@]12CC[C@H](O)CC1=CCC1C3CC[C@H](O)[C@@]3(C)CCC21 |c:10|
Show InChI InChI=1S/C21H32O2/c1-3-10-21-12-8-15(22)13-14(21)4-5-16-17-6-7-19(23)20(17,2)11-9-18(16)21/h3-4,10,15-19,22-23H,5-9,11-13H2,1-2H3/b10-3-/t15-,16?,17?,18?,19-,20-,21-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERbeta


Bioorg Med Chem Lett 16: 834-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.014
BindingDB Entry DOI: 10.7270/Q2R78G0P
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50178317
PNG
((3S,10S,13S,17S)-10-ethynyl-13-methyl-2,3,4,7,8,9,...)
Show SMILES C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C#C)C1CC[C@@H]2O |t:7|
Show InChI InChI=1S/C20H28O2/c1-3-20-11-8-14(21)12-13(20)4-5-15-16-6-7-18(22)19(16,2)10-9-17(15)20/h1,4,14-18,21-22H,5-12H2,2H3/t14-,15?,16?,17?,18-,19-,20-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERbeta


Bioorg Med Chem Lett 16: 834-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.014
BindingDB Entry DOI: 10.7270/Q2R78G0P
More data for this
Ligand-Target Pair
Androgen 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 19.1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to androgen receptor


Bioorg Med Chem Lett 17: 2944-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.053
BindingDB Entry DOI: 10.7270/Q2D50NS7
More data for this
Ligand-Target Pair
Androgen 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 19.1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against AR


Bioorg Med Chem Lett 16: 834-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.014
BindingDB Entry DOI: 10.7270/Q2R78G0P
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50178321
PNG
((3S,10R,13S,17S,Z)-10-(2-bromovinyl)-13-methyl-2,3...)
Show SMILES C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34\C=C/Br)C1CC[C@@H]2O |t:7|
Show InChI InChI=1S/C20H29BrO2/c1-19-8-7-17-15(16(19)4-5-18(19)23)3-2-13-12-14(22)6-9-20(13,17)10-11-21/h2,10-11,14-18,22-23H,3-9,12H2,1H3/b11-10-/t14-,15?,16?,17?,18-,19-,20+/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against AR


Bioorg Med Chem Lett 16: 834-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.014
BindingDB Entry DOI: 10.7270/Q2R78G0P
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50204795
PNG
((R)-2-(1-(4-(2-(piperidin-1-yl)ethoxy)benzyl)-2-ph...)
Show SMILES C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)n(Cc2ccc(OCCN3CCCCC3)cc2)c2ccccc12
Show InChI InChI=1S/C40H45N3O3/c1-30(14-15-31-16-20-34(44)21-17-31)41-39(45)28-37-36-12-6-7-13-38(36)43(40(37)33-10-4-2-5-11-33)29-32-18-22-35(23-19-32)46-27-26-42-24-8-3-9-25-42/h2,4-7,10-13,16-23,30,44H,3,8-9,14-15,24-29H2,1H3,(H,41,45)/t30-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay


Bioorg Med Chem Lett 17: 2322-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.054
BindingDB Entry DOI: 10.7270/Q2PC322G
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50204817
PNG
((R)-N-(4-(4-hydroxyphenyl)butan-2-yl)-2-(2-phenyl-...)
Show SMILES C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c([nH]c2cc(OCCN3CCCC3)ccc12)-c1ccccc1
Show InChI InChI=1S/C32H37N3O3/c1-23(9-10-24-11-13-26(36)14-12-24)33-31(37)22-29-28-16-15-27(38-20-19-35-17-5-6-18-35)21-30(28)34-32(29)25-7-3-2-4-8-25/h2-4,7-8,11-16,21,23,34,36H,5-6,9-10,17-20,22H2,1H3,(H,33,37)/t23-/m1/s1
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n/an/a 22n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay


Bioorg Med Chem Lett 17: 2322-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.054
BindingDB Entry DOI: 10.7270/Q2PC322G
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50178334
PNG
((3S,10R,13S,17S,E)-10-(2-fluorovinyl)-13-methyl-2,...)
Show SMILES C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34\C=C\F)C1CC[C@@H]2O |t:7|
Show InChI InChI=1S/C20H29FO2/c1-19-8-7-17-15(16(19)4-5-18(19)23)3-2-13-12-14(22)6-9-20(13,17)10-11-21/h2,10-11,14-18,22-23H,3-9,12H2,1H3/b11-10+/t14-,15?,16?,17?,18-,19-,20+/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERbeta


Bioorg Med Chem Lett 16: 834-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.014
BindingDB Entry DOI: 10.7270/Q2R78G0P
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50204818
PNG
((R)-N-(4-(4-hydroxyphenyl)butan-2-yl)-2-(2-phenyl-...)
Show SMILES C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c([nH]c2c(OCCCCN3CCCCC3)cccc12)-c1ccccc1
Show InChI InChI=1S/C35H43N3O3/c1-26(15-16-27-17-19-29(39)20-18-27)36-33(40)25-31-30-13-10-14-32(35(30)37-34(31)28-11-4-2-5-12-28)41-24-9-8-23-38-21-6-3-7-22-38/h2,4-5,10-14,17-20,26,37,39H,3,6-9,15-16,21-25H2,1H3,(H,36,40)/t26-/m1/s1
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n/an/a 23n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length human recombinant ERalpha after 3 hrs by scintillation proximity assay


Bioorg Med Chem Lett 17: 2322-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.054
BindingDB Entry DOI: 10.7270/Q2PC322G
More data for this
Ligand-Target Pair
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