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PubMed code 17890084

Compile data set for download or QSAR
Found 86 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
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
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
Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
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
Androgen Receptor


(Homo sapiens (human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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))
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
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
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
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
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
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
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
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
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))
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
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
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50223236
PNG
((3S,8R,9S,10S,13S,14S,17S)-13,17-dimethyl-10-vinyl...)
Show SMILES C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C=C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C21H32O2/c1-4-21-12-7-15(22)13-14(21)5-6-16-17-9-11-20(3,23)19(17,2)10-8-18(16)21/h4-5,15-18,22-23H,1,6-13H2,2-3H3/t15-,16-,17-,18-,19-,20-,21-/m0/s1
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n/an/a 25n/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))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
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 26n/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))
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
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 33n/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
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50223234
PNG
((8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-methylene...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=C)CC[C@]34C)[C@@H]1CC[C@@H]2O
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/h12,15-18,21H,1,4-11H2,2-3H3/t15-,16-,17-,18-,19-,20-/m0/s1
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n/an/a 34n/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))
BDBM50223234
PNG
((8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-methylene...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=C)CC[C@]34C)[C@@H]1CC[C@@H]2O
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/h12,15-18,21H,1,4-11H2,2-3H3/t15-,16-,17-,18-,19-,20-/m0/s1
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n/an/a 40n/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
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50223238
PNG
((8R,9S,10S,13S,14S,17S)-3,13,17-trimethyl-10-vinyl...)
Show SMILES CC1=CC2=CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@]2(CC1)C=C
Show InChI InChI=1S/C22H32O/c1-5-22-13-8-15(2)14-16(22)6-7-17-18-10-12-21(4,23)20(18,3)11-9-19(17)22/h5-6,14,17-19,23H,1,7-13H2,2-4H3/t17-,18-,19-,20-,21-,22-/m0/s1
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n/an/a 53n/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))
BDBM50223225
PNG
((8R,9S,10S,13S,14S,17S)-3-chloro-13-methyl-10-viny...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C=C(Cl)CC[C@]34C=C)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C20H27ClO/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/h3-4,12,15-18,22H,1,5-11H2,2H3/t15-,16-,17-,18-,19-,20-/m0/s1
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n/an/a 64n/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))
BDBM50223226
PNG
((8R,9S,10S,13S,14S,17S)-17-ethynyl-3,13-dimethyl-1...)
Show SMILES CC1=CC2=CC[C@H]3[C@@H]4CC[C@@](O)(C#C)[C@@]4(C)CC[C@@H]3[C@]2(CC1)C=C
Show InChI InChI=1S/C23H30O/c1-5-22-13-9-16(3)15-17(22)7-8-18-19-11-14-23(24,6-2)21(19,4)12-10-20(18)22/h2,5,7,15,18-20,24H,1,8-14H2,3-4H3/t18-,19-,20-,21-,22-,23-/m0/s1
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n/an/a 72n/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))
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
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 110n/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
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50223227
PNG
((8R,9S,10S,13S,14S,17S)-3-ethyl-13-methyl-10-vinyl...)
Show SMILES CCC1=CC2=CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@]2(CC1)C=C
Show InChI InChI=1S/C22H32O/c1-4-15-10-13-22(5-2)16(14-15)6-7-17-18-8-9-20(23)21(18,3)12-11-19(17)22/h5-6,14,17-20,23H,2,4,7-13H2,1,3H3/t17-,18-,19-,20-,21-,22-/m0/s1
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n/an/a 115n/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))
BDBM50223233
PNG
((8R,9S,10S,13S,14S,17S)-13-methyl-3-methylene-10-v...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=C)CC[C@]34C=C)[C@@H]1CC[C@@H]2O
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/h4,13,16-19,22H,1-2,5-12H2,3H3/t16-,17-,18-,19-,20-,21-/m0/s1
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n/an/a 120n/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))
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
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 150n/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
Androgen Receptor


(Homo sapiens (human))
BDBM50223236
PNG
((3S,8R,9S,10S,13S,14S,17S)-13,17-dimethyl-10-vinyl...)
Show SMILES C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C=C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C21H32O2/c1-4-21-12-7-15(22)13-14(21)5-6-16-17-9-11-20(3,23)19(17,2)10-8-18(16)21/h4-5,15-18,22-23H,1,6-13H2,2-3H3/t15-,16-,17-,18-,19-,20-,21-/m0/s1
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n/an/a 170n/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
Estrogen receptor


(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
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 180n/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
Androgen Receptor


(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
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 230n/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
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50223232
PNG
((3S,8R,9S,10S,13S,14S,17S)-3,13-dimethyl-10-vinyl-...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@](C)(O)CC[C@]34C=C)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C21H32O2/c1-4-21-12-11-19(2,23)13-14(21)5-6-15-16-7-8-18(22)20(16,3)10-9-17(15)21/h4-5,15-18,22-23H,1,6-13H2,2-3H3/t15-,16-,17-,18-,19-,20-,21-/m0/s1
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n/an/a 255n/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))
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
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 290n/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))
BDBM50223233
PNG
((8R,9S,10S,13S,14S,17S)-13-methyl-3-methylene-10-v...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=C)CC[C@]34C=C)[C@@H]1CC[C@@H]2O
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/h4,13,16-19,22H,1-2,5-12H2,3H3/t16-,17-,18-,19-,20-,21-/m0/s1
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n/an/a 330n/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))
BDBM50223227
PNG
((8R,9S,10S,13S,14S,17S)-3-ethyl-13-methyl-10-vinyl...)
Show SMILES CCC1=CC2=CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@]2(CC1)C=C
Show InChI InChI=1S/C22H32O/c1-4-15-10-13-22(5-2)16(14-15)6-7-17-18-8-9-20(23)21(18,3)12-11-19(17)22/h5-6,14,17-20,23H,2,4,7-13H2,1,3H3/t17-,18-,19-,20-,21-,22-/m0/s1
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n/an/a 500n/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))
BDBM50223238
PNG
((8R,9S,10S,13S,14S,17S)-3,13,17-trimethyl-10-vinyl...)
Show SMILES CC1=CC2=CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@]2(CC1)C=C
Show InChI InChI=1S/C22H32O/c1-5-22-13-8-15(2)14-16(22)6-7-17-18-10-12-21(4,23)20(18,3)11-9-19(17)22/h5-6,14,17-19,23H,1,7-13H2,2-4H3/t17-,18-,19-,20-,21-,22-/m0/s1
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n/an/a 520n/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))
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
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 560n/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
Estrogen receptor


(Homo sapiens (Human))
BDBM50223234
PNG
((8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-methylene...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=C)CC[C@]34C)[C@@H]1CC[C@@H]2O
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/h12,15-18,21H,1,4-11H2,2-3H3/t15-,16-,17-,18-,19-,20-/m0/s1
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n/an/a 640n/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
Estradiol receptor beta (ERβ)


(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
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 780n/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))
BDBM50223232
PNG
((3S,8R,9S,10S,13S,14S,17S)-3,13-dimethyl-10-vinyl-...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@](C)(O)CC[C@]34C=C)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C21H32O2/c1-4-21-12-11-19(2,23)13-14(21)5-6-15-16-7-8-18(22)20(16,3)10-9-17(15)21/h4-5,15-18,22-23H,1,6-13H2,2-3H3/t15-,16-,17-,18-,19-,20-,21-/m0/s1
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n/an/a 842n/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
Estrogen receptor


(Homo sapiens (Human))
BDBM50223236
PNG
((3S,8R,9S,10S,13S,14S,17S)-13,17-dimethyl-10-vinyl...)
Show SMILES C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C=C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C21H32O2/c1-4-21-12-7-15(22)13-14(21)5-6-16-17-9-11-20(3,23)19(17,2)10-8-18(16)21/h4-5,15-18,22-23H,1,6-13H2,2-3H3/t15-,16-,17-,18-,19-,20-,21-/m0/s1
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n/an/a 1.05E+3n/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
Estrogen receptor


(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
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 1.44E+3n/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
Androgen Receptor


(Homo sapiens (human))
BDBM50223226
PNG
((8R,9S,10S,13S,14S,17S)-17-ethynyl-3,13-dimethyl-1...)
Show SMILES CC1=CC2=CC[C@H]3[C@@H]4CC[C@@](O)(C#C)[C@@]4(C)CC[C@@H]3[C@]2(CC1)C=C
Show InChI InChI=1S/C23H30O/c1-5-22-13-9-16(3)15-17(22)7-8-18-19-11-14-23(24,6-2)21(19,4)12-10-20(18)22/h2,5,7,15,18-20,24H,1,8-14H2,3-4H3/t18-,19-,20-,21-,22-,23-/m0/s1
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n/an/a 1.62E+3n/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
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50223231
PNG
((8R,9S,10S,13S,14S,17S)-13-methyl-3-phenyl-10-viny...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C=C(CC[C@]34C=C)c3ccccc3)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C26H32O/c1-3-26-16-13-19(18-7-5-4-6-8-18)17-20(26)9-10-21-22-11-12-24(27)25(22,2)15-14-23(21)26/h3-9,17,21-24,27H,1,10-16H2,2H3/t21-,22-,23-,24-,25-,26-/m0/s1
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n/an/a 1.76E+3n/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))
BDBM50223226
PNG
((8R,9S,10S,13S,14S,17S)-17-ethynyl-3,13-dimethyl-1...)
Show SMILES CC1=CC2=CC[C@H]3[C@@H]4CC[C@@](O)(C#C)[C@@]4(C)CC[C@@H]3[C@]2(CC1)C=C
Show InChI InChI=1S/C23H30O/c1-5-22-13-9-16(3)15-17(22)7-8-18-19-11-14-23(24,6-2)21(19,4)12-10-20(18)22/h2,5,7,15,18-20,24H,1,8-14H2,3-4H3/t18-,19-,20-,21-,22-,23-/m0/s1
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n/an/a 1.85E+3n/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
Estrogen receptor


(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
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 2.24E+3n/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
Androgen Receptor


(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
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 2.25E+3n/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
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50223230
PNG
((3R,8R,9S,10S,13S,14S,17S)-3,13-dimethyl-10-vinyl-...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@](C)(O)CC[C@]34C=C)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C21H32O2/c1-4-21-12-11-19(2,23)13-14(21)5-6-15-16-7-8-18(22)20(16,3)10-9-17(15)21/h4-5,15-18,22-23H,1,6-13H2,2-3H3/t15-,16-,17-,18-,19+,20-,21-/m0/s1
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n/an/a 2.49E+3n/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))
BDBM50223230
PNG
((3R,8R,9S,10S,13S,14S,17S)-3,13-dimethyl-10-vinyl-...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@](C)(O)CC[C@]34C=C)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C21H32O2/c1-4-21-12-11-19(2,23)13-14(21)5-6-15-16-7-8-18(22)20(16,3)10-9-17(15)21/h4-5,15-18,22-23H,1,6-13H2,2-3H3/t15-,16-,17-,18-,19+,20-,21-/m0/s1
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n/an/a 2.61E+3n/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
Estrogen receptor


(Homo sapiens (Human))
BDBM50223227
PNG
((8R,9S,10S,13S,14S,17S)-3-ethyl-13-methyl-10-vinyl...)
Show SMILES CCC1=CC2=CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@]2(CC1)C=C
Show InChI InChI=1S/C22H32O/c1-4-15-10-13-22(5-2)16(14-15)6-7-17-18-8-9-20(23)21(18,3)12-11-19(17)22/h5-6,14,17-20,23H,2,4,7-13H2,1,3H3/t17-,18-,19-,20-,21-,22-/m0/s1
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n/an/a 3.11E+3n/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
Androgen Receptor


(Homo sapiens (human))
BDBM50223231
PNG
((8R,9S,10S,13S,14S,17S)-13-methyl-3-phenyl-10-viny...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C=C(CC[C@]34C=C)c3ccccc3)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C26H32O/c1-3-26-16-13-19(18-7-5-4-6-8-18)17-20(26)9-10-21-22-11-12-24(27)25(22,2)15-14-23(21)26/h3-9,17,21-24,27H,1,10-16H2,2H3/t21-,22-,23-,24-,25-,26-/m0/s1
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n/an/a 3.16E+3n/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
Estrogen receptor


(Homo sapiens (Human))
BDBM50223238
PNG
((8R,9S,10S,13S,14S,17S)-3,13,17-trimethyl-10-vinyl...)
Show SMILES CC1=CC2=CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@]2(CC1)C=C
Show InChI InChI=1S/C22H32O/c1-5-22-13-8-15(2)14-16(22)6-7-17-18-10-12-21(4,23)20(18,3)11-9-19(17)22/h5-6,14,17-19,23H,1,7-13H2,2-4H3/t17-,18-,19-,20-,21-,22-/m0/s1
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n/an/a 4.38E+3n/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
Estrogen receptor


(Homo sapiens (Human))
BDBM50223232
PNG
((3S,8R,9S,10S,13S,14S,17S)-3,13-dimethyl-10-vinyl-...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@](C)(O)CC[C@]34C=C)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C21H32O2/c1-4-21-12-11-19(2,23)13-14(21)5-6-15-16-7-8-18(22)20(16,3)10-9-17(15)21/h4-5,15-18,22-23H,1,6-13H2,2-3H3/t15-,16-,17-,18-,19-,20-,21-/m0/s1
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n/an/a 5.30E+3n/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
Estrogen receptor


(Homo sapiens (Human))
BDBM50223225
PNG
((8R,9S,10S,13S,14S,17S)-3-chloro-13-methyl-10-viny...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C=C(Cl)CC[C@]34C=C)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C20H27ClO/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/h3-4,12,15-18,22H,1,5-11H2,2H3/t15-,16-,17-,18-,19-,20-/m0/s1
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n/an/a 5.74E+3n/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
Estrogen receptor


(Homo sapiens (Human))
BDBM50223230
PNG
((3R,8R,9S,10S,13S,14S,17S)-3,13-dimethyl-10-vinyl-...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@](C)(O)CC[C@]34C=C)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C21H32O2/c1-4-21-12-11-19(2,23)13-14(21)5-6-15-16-7-8-18(22)20(16,3)10-9-17(15)21/h4-5,15-18,22-23H,1,6-13H2,2-3H3/t15-,16-,17-,18-,19+,20-,21-/m0/s1
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n/an/a>1.00E+4n/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
Estrogen receptor


(Homo sapiens (Human))
BDBM50223233
PNG
((8R,9S,10S,13S,14S,17S)-13-methyl-3-methylene-10-v...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=C)CC[C@]34C=C)[C@@H]1CC[C@@H]2O
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/h4,13,16-19,22H,1-2,5-12H2,3H3/t16-,17-,18-,19-,20-,21-/m0/s1
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n/an/a>1.00E+4n/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
Estrogen receptor


(Homo sapiens (Human))
BDBM50223231
PNG
((8R,9S,10S,13S,14S,17S)-13-methyl-3-phenyl-10-viny...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C=C(CC[C@]34C=C)c3ccccc3)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C26H32O/c1-3-26-16-13-19(18-7-5-4-6-8-18)17-20(26)9-10-21-22-11-12-24(27)25(22,2)15-14-23(21)26/h3-9,17,21-24,27H,1,10-16H2,2H3/t21-,22-,23-,24-,25-,26-/m0/s1
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n/an/a>1.00E+4n/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
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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>1.00E+4n/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))
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
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>1.00E+4n/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
Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/an/an/a 0.75n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at ERalpha expressed in HEK293 cells by transactivation assay


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))
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
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/an/an/a 980n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at ERalpha expressed in HEK293 cells by transactivation assay


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
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/an/an/a 5.60n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at ERbeta expressed in HEK293 cells by transactivation assay


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))
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
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/an/an/a>1.00E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at ERalpha expressed in HEK293 cells by transactivation assay


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))
BDBM50223226
PNG
((8R,9S,10S,13S,14S,17S)-17-ethynyl-3,13-dimethyl-1...)
Show SMILES CC1=CC2=CC[C@H]3[C@@H]4CC[C@@](O)(C#C)[C@@]4(C)CC[C@@H]3[C@]2(CC1)C=C
Show InChI InChI=1S/C23H30O/c1-5-22-13-9-16(3)15-17(22)7-8-18-19-11-14-23(24,6-2)21(19,4)12-10-20(18)22/h2,5,7,15,18-20,24H,1,8-14H2,3-4H3/t18-,19-,20-,21-,22-,23-/m0/s1
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n/an/an/an/a 490n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at ERalpha expressed in HEK293 cells by transactivation assay


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))
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
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/an/an/a 24n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at ERbeta expressed in HEK293 cells by transactivation assay


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))
BDBM50223232
PNG
((3S,8R,9S,10S,13S,14S,17S)-3,13-dimethyl-10-vinyl-...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@](C)(O)CC[C@]34C=C)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C21H32O2/c1-4-21-12-11-19(2,23)13-14(21)5-6-15-16-7-8-18(22)20(16,3)10-9-17(15)21/h4-5,15-18,22-23H,1,6-13H2,2-3H3/t15-,16-,17-,18-,19-,20-,21-/m0/s1
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n/an/an/an/a 240n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at ERbeta expressed in HEK293 cells by transactivation assay


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))
BDBM50223230
PNG
((3R,8R,9S,10S,13S,14S,17S)-3,13-dimethyl-10-vinyl-...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@](C)(O)CC[C@]34C=C)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C21H32O2/c1-4-21-12-11-19(2,23)13-14(21)5-6-15-16-7-8-18(22)20(16,3)10-9-17(15)21/h4-5,15-18,22-23H,1,6-13H2,2-3H3/t15-,16-,17-,18-,19+,20-,21-/m0/s1
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n/an/an/an/a>1.00E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at ERbeta expressed in HEK293 cells by transactivation assay


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
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/an/an/a 4.10n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at ERbeta expressed in HEK293 cells by transactivation assay


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))
BDBM50223233
PNG
((8R,9S,10S,13S,14S,17S)-13-methyl-3-methylene-10-v...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=C)CC[C@]34C=C)[C@@H]1CC[C@@H]2O
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/h4,13,16-19,22H,1-2,5-12H2,3H3/t16-,17-,18-,19-,20-,21-/m0/s1
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n/an/an/an/a 430n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at ERalpha expressed in HEK293 cells by transactivation assay


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))
BDBM50223232
PNG
((3S,8R,9S,10S,13S,14S,17S)-3,13-dimethyl-10-vinyl-...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@](C)(O)CC[C@]34C=C)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C21H32O2/c1-4-21-12-11-19(2,23)13-14(21)5-6-15-16-7-8-18(22)20(16,3)10-9-17(15)21/h4-5,15-18,22-23H,1,6-13H2,2-3H3/t15-,16-,17-,18-,19-,20-,21-/m0/s1
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n/an/an/an/a>1.00E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at ERalpha expressed in HEK293 cells by transactivation assay


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))
BDBM50223236
PNG
((3S,8R,9S,10S,13S,14S,17S)-13,17-dimethyl-10-vinyl...)
Show SMILES C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C=C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C21H32O2/c1-4-21-12-7-15(22)13-14(21)5-6-16-17-9-11-20(3,23)19(17,2)10-8-18(16)21/h4-5,15-18,22-23H,1,6-13H2,2-3H3/t15-,16-,17-,18-,19-,20-,21-/m0/s1
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n/an/an/an/a>1.00E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at ERalpha expressed in HEK293 cells by transactivation assay


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))
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
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/an/an/a 130n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at ERalpha expressed in HEK293 cells by transactivation assay


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))
BDBM50223225
PNG
((8R,9S,10S,13S,14S,17S)-3-chloro-13-methyl-10-viny...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C=C(Cl)CC[C@]34C=C)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C20H27ClO/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/h3-4,12,15-18,22H,1,5-11H2,2H3/t15-,16-,17-,18-,19-,20-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at ERalpha expressed in HEK293 cells by transactivation assay


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))
BDBM50223236
PNG
((3S,8R,9S,10S,13S,14S,17S)-13,17-dimethyl-10-vinyl...)
Show SMILES C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C=C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C21H32O2/c1-4-21-12-7-15(22)13-14(21)5-6-16-17-9-11-20(3,23)19(17,2)10-8-18(16)21/h4-5,15-18,22-23H,1,6-13H2,2-3H3/t15-,16-,17-,18-,19-,20-,21-/m0/s1
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n/an/an/an/a 190n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at ERbeta expressed in HEK293 cells by transactivation assay


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))
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
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/an/an/a 26n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at ERalpha expressed in HEK293 cells by transactivation assay


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))
BDBM50223231
PNG
((8R,9S,10S,13S,14S,17S)-13-methyl-3-phenyl-10-viny...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C=C(CC[C@]34C=C)c3ccccc3)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C26H32O/c1-3-26-16-13-19(18-7-5-4-6-8-18)17-20(26)9-10-21-22-11-12-24(27)25(22,2)15-14-23(21)26/h3-9,17,21-24,27H,1,10-16H2,2H3/t21-,22-,23-,24-,25-,26-/m0/s1
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n/an/an/an/a>1.00E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at ERalpha expressed in HEK293 cells by transactivation assay


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))
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
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/an/an/a 380n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at ERbeta expressed in HEK293 cells by transactivation assay


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))
BDBM50223238
PNG
((8R,9S,10S,13S,14S,17S)-3,13,17-trimethyl-10-vinyl...)
Show SMILES CC1=CC2=CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@]2(CC1)C=C
Show InChI InChI=1S/C22H32O/c1-5-22-13-8-15(2)14-16(22)6-7-17-18-10-12-21(4,23)20(18,3)11-9-19(17)22/h5-6,14,17-19,23H,1,7-13H2,2-4H3/t17-,18-,19-,20-,21-,22-/m0/s1
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n/an/an/an/a 480n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at ERbeta expressed in HEK293 cells by transactivation assay


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))
BDBM50223238
PNG
((8R,9S,10S,13S,14S,17S)-3,13,17-trimethyl-10-vinyl...)
Show SMILES CC1=CC2=CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@]2(CC1)C=C
Show InChI InChI=1S/C22H32O/c1-5-22-13-8-15(2)14-16(22)6-7-17-18-10-12-21(4,23)20(18,3)11-9-19(17)22/h5-6,14,17-19,23H,1,7-13H2,2-4H3/t17-,18-,19-,20-,21-,22-/m0/s1
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n/an/an/an/a>1.00E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at ERalpha expressed in HEK293 cells by transactivation assay


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))
BDBM50223227
PNG
((8R,9S,10S,13S,14S,17S)-3-ethyl-13-methyl-10-vinyl...)
Show SMILES CCC1=CC2=CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@]2(CC1)C=C
Show InChI InChI=1S/C22H32O/c1-4-15-10-13-22(5-2)16(14-15)6-7-17-18-8-9-20(23)21(18,3)12-11-19(17)22/h5-6,14,17-20,23H,2,4,7-13H2,1,3H3/t17-,18-,19-,20-,21-,22-/m0/s1
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n/an/an/an/a 565n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at ERbeta expressed in HEK293 cells by transactivation assay


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))
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
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/an/an/a 220n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at ERbeta expressed in HEK293 cells by transactivation assay


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))
BDBM50223225
PNG
((8R,9S,10S,13S,14S,17S)-3-chloro-13-methyl-10-viny...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C=C(Cl)CC[C@]34C=C)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C20H27ClO/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/h3-4,12,15-18,22H,1,5-11H2,2H3/t15-,16-,17-,18-,19-,20-/m0/s1
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n/an/an/an/a 170n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at ERbeta expressed in HEK293 cells by transactivation assay


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))
BDBM50223226
PNG
((8R,9S,10S,13S,14S,17S)-17-ethynyl-3,13-dimethyl-1...)
Show SMILES CC1=CC2=CC[C@H]3[C@@H]4CC[C@@](O)(C#C)[C@@]4(C)CC[C@@H]3[C@]2(CC1)C=C
Show InChI InChI=1S/C23H30O/c1-5-22-13-9-16(3)15-17(22)7-8-18-19-11-14-23(24,6-2)21(19,4)12-10-20(18)22/h2,5,7,15,18-20,24H,1,8-14H2,3-4H3/t18-,19-,20-,21-,22-,23-/m0/s1
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n/an/an/an/a 31n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at ERbeta expressed in HEK293 cells by transactivation assay


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))
BDBM50223230
PNG
((3R,8R,9S,10S,13S,14S,17S)-3,13-dimethyl-10-vinyl-...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C[C@](C)(O)CC[C@]34C=C)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C21H32O2/c1-4-21-12-11-19(2,23)13-14(21)5-6-15-16-7-8-18(22)20(16,3)10-9-17(15)21/h4-5,15-18,22-23H,1,6-13H2,2-3H3/t15-,16-,17-,18-,19+,20-,21-/m0/s1
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n/an/an/an/a>1.00E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at ERalpha expressed in HEK293 cells by transactivation assay


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))
BDBM50223234
PNG
((8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-methylene...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=C)CC[C@]34C)[C@@H]1CC[C@@H]2O
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/h12,15-18,21H,1,4-11H2,2-3H3/t15-,16-,17-,18-,19-,20-/m0/s1
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n/an/an/an/a>1.00E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at ERalpha expressed in HEK293 cells by transactivation assay


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))
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
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/an/an/a 69n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at ERbeta expressed in HEK293 cells by transactivation assay


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))
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
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/an/an/a>1.00E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at ERalpha expressed in HEK293 cells by transactivation assay


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))
BDBM50223233
PNG
((8R,9S,10S,13S,14S,17S)-13-methyl-3-methylene-10-v...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=C)CC[C@]34C=C)[C@@H]1CC[C@@H]2O
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/h4,13,16-19,22H,1-2,5-12H2,3H3/t16-,17-,18-,19-,20-,21-/m0/s1
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n/an/an/an/a 230n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at ERbeta expressed in HEK293 cells by transactivation assay


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))
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
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/an/an/a 540n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at ERalpha expressed in HEK293 cells by transactivation assay


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))
BDBM50223231
PNG
((8R,9S,10S,13S,14S,17S)-13-methyl-3-phenyl-10-viny...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC=C4C=C(CC[C@]34C=C)c3ccccc3)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C26H32O/c1-3-26-16-13-19(18-7-5-4-6-8-18)17-20(26)9-10-21-22-11-12-24(27)25(22,2)15-14-23(21)26/h3-9,17,21-24,27H,1,10-16H2,2H3/t21-,22-,23-,24-,25-,26-/m0/s1
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n/an/an/an/a>1.00E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at ERbeta expressed in HEK293 cells by transactivation assay


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))
BDBM50223227
PNG
((8R,9S,10S,13S,14S,17S)-3-ethyl-13-methyl-10-vinyl...)
Show SMILES CCC1=CC2=CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@]2(CC1)C=C
Show InChI InChI=1S/C22H32O/c1-4-15-10-13-22(5-2)16(14-15)6-7-17-18-8-9-20(23)21(18,3)12-11-19(17)22/h5-6,14,17-20,23H,2,4,7-13H2,1,3H3/t17-,18-,19-,20-,21-,22-/m0/s1
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n/an/an/an/a>1.00E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at ERalpha expressed in HEK293 cells by transactivation assay


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))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/an/an/a 2.10n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at ERbeta expressed in HEK293 cells by transactivation assay


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))
BDBM50223234
PNG
((8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-methylene...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=C)CC[C@]34C)[C@@H]1CC[C@@H]2O
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/h12,15-18,21H,1,4-11H2,2-3H3/t15-,16-,17-,18-,19-,20-/m0/s1
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n/an/an/an/a 210n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at ERbeta expressed in HEK293 cells by transactivation assay


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
* indicates data uncertainty>20%