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Compile Data Set for Download or QSAR

Found 406 hits with Last Name = 'mojena' and Initial = 'm'   
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
Squalene synthetase


(Rattus norvegicus)
BDBM50292415
PNG
(CHEMBL504845 | Zaragozic Acid B)
Show SMILES C\C=C\CCCC\C=C\CCCCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCC(C)C(O)C(C)C\C=C\c3ccccc3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C39H54O13/c1-4-5-6-7-8-9-10-11-12-13-17-23-29(40)50-32-31(42)37(51-33(34(43)44)38(49,35(45)46)39(32,52-37)36(47)48)25-24-27(3)30(41)26(2)19-18-22-28-20-15-14-16-21-28/h4-5,10-11,14-16,18,20-22,26-27,30-33,41-42,49H,6-9,12-13,17,19,23-25H2,1-3H3,(H,43,44)(H,45,46)(H,47,48)/b5-4+,11-10+,22-18+/t26?,27?,30?,31-,32-,33-,37+,38-,39+/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat liver squalene synthase by liqiud scintillation counting


J Nat Prod 56: 1923-1929 (1993)


Article DOI: 10.1021/np50101a009
BindingDB Entry DOI: 10.7270/Q2M908Q1
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50187939
PNG
((S)-9a-butyl-6-ethyl-1-fluoro-8,9,9a,10-tetrahydro...)
Show SMILES CCCC[C@]12Cc3c(ccc4n[nH]c(F)c34)C1=C(CC)C(=O)CC2 |t:19|
Show InChI InChI=1S/C20H23FN2O/c1-3-5-9-20-10-8-16(24)12(4-2)18(20)13-6-7-15-17(14(13)11-20)19(21)23-22-15/h6-7H,3-5,8-11H2,1-2H3,(H,22,23)/t20-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERbeta


Bioorg Med Chem Lett 16: 3896-901 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.036
BindingDB Entry DOI: 10.7270/Q24T6J01
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50187954
PNG
((S)-9a-ethyl-1-fluoro-6-(trifluoromethyl)-8,9,9a,1...)
Show SMILES CC[C@]12Cc3c(ccc4n[nH]c(F)c34)C1=C(C(=O)CC2)C(F)(F)F |c:17|
Show InChI InChI=1S/C17H14F4N2O/c1-2-16-6-5-11(24)14(17(19,20)21)13(16)8-3-4-10-12(9(8)7-16)15(18)23-22-10/h3-4H,2,5-7H2,1H3,(H,22,23)/t16-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERbeta


Bioorg Med Chem Lett 16: 3896-901 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.036
BindingDB Entry DOI: 10.7270/Q24T6J01
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50292333
PNG
(CHEMBL505374 | zaragozic acid C)
Show SMILES C[C@H](CCCc1ccccc1)\C=C\CCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCC[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C40H50O14/c1-25(15-12-20-28-16-6-4-7-17-28)14-10-11-22-31(42)52-33-32(43)38(53-34(35(44)45)39(50,36(46)47)40(33,54-38)37(48)49)23-13-21-30(51-27(3)41)26(2)24-29-18-8-5-9-19-29/h4-10,14,16-19,25-26,30,32-34,43,50H,11-13,15,20-24H2,1-3H3,(H,44,45)(H,46,47)(H,48,49)/b14-10+/t25-,26+,30+,32+,33+,34+,38-,39+,40-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat liver squalene synthase by liqiud scintillation counting


J Nat Prod 56: 1923-1929 (1993)


Article DOI: 10.1021/np50101a009
BindingDB Entry DOI: 10.7270/Q2M908Q1
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50051873
PNG
((1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-...)
Show SMILES CC[C@H](C)C[C@H](C)\C=C\C(=O)O[C@@H]1[C@@H](O)[C@]2(CCC(=C)[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C35H46O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10-12-24/h8-14,19-20,22,26-29,38,45H,4,7,15-18H2,1-3,5-6H3,(H,39,40)(H,41,42)(H,43,44)/b14-13+/t19-,20+,22+,26+,27+,28+,29+,33-,34+,35-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat liver squalene synthase by liqiud scintillation counting


J Nat Prod 56: 1923-1929 (1993)


Article DOI: 10.1021/np50101a009
BindingDB Entry DOI: 10.7270/Q2M908Q1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50187941
PNG
((S)-9a-butyl-6-(trifluoromethyl)-8,9,9a,10-tetrahy...)
Show SMILES CCCC[C@]12Cc3c(ccc4[nH]ncc34)C1=C(C(=O)CC2)C(F)(F)F |c:18|
Show InChI InChI=1S/C19H19F3N2O/c1-2-3-7-18-8-6-15(25)17(19(20,21)22)16(18)11-4-5-14-13(10-23-24-14)12(11)9-18/h4-5,10H,2-3,6-9H2,1H3,(H,23,24)/t18-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERbeta


Bioorg Med Chem Lett 16: 3896-901 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.036
BindingDB Entry DOI: 10.7270/Q24T6J01
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50187956
PNG
((R)-9a-butyl-6-(trifluoromethyl)-9,9a-dihydroinden...)
Show SMILES CCCC[C@@]12CCC(=O)C(=C1c1ccc3[nH]ncc3c1C2=O)C(F)(F)F |c:9|
Show InChI InChI=1S/C19H17F3N2O2/c1-2-3-7-18-8-6-13(25)16(19(20,21)22)15(18)10-4-5-12-11(9-23-24-12)14(10)17(18)26/h4-5,9H,2-3,6-8H2,1H3,(H,23,24)/t18-/m1/s1
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n/an/a 0.900n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERbeta


Bioorg Med Chem Lett 16: 3896-901 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.036
BindingDB Entry DOI: 10.7270/Q24T6J01
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50187968
PNG
((S)-9a-butyl-1-fluoro-6-(trifluoromethyl)-8,9,9a,1...)
Show SMILES CCCC[C@]12Cc3c(ccc4n[nH]c(F)c34)C1=C(C(=O)CC2)C(F)(F)F |c:19|
Show InChI InChI=1S/C19H18F4N2O/c1-2-3-7-18-8-6-13(26)16(19(21,22)23)15(18)10-4-5-12-14(11(10)9-18)17(20)25-24-12/h4-5H,2-3,6-9H2,1H3,(H,24,25)/t18-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERbeta


Bioorg Med Chem Lett 16: 3896-901 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.036
BindingDB Entry DOI: 10.7270/Q24T6J01
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50187944
PNG
((S)-6-chloro-9a-ethyl-1-fluoro-8,9,9a,10-tetrahydr...)
Show SMILES CC[C@]12Cc3c(ccc4[nH]nc(F)c34)C1=C(Cl)C(=O)CC2 |t:17|
Show InChI InChI=1S/C16H14ClFN2O/c1-2-16-6-5-11(21)14(17)13(16)8-3-4-10-12(9(8)7-16)15(18)20-19-10/h3-4H,2,5-7H2,1H3,(H,19,20)/t16-/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERbeta


Bioorg Med Chem Lett 16: 3896-901 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.036
BindingDB Entry DOI: 10.7270/Q24T6J01
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50187973
PNG
((S)-9a-butyl-6-ethyl-8,9,9a,10-tetrahydroindeno[2,...)
Show SMILES CCCC[C@]12Cc3c(ccc4[nH]ncc34)C1=C(CC)C(=O)CC2 |t:18|
Show InChI InChI=1S/C20H24N2O/c1-3-5-9-20-10-8-18(23)13(4-2)19(20)14-6-7-17-16(12-21-22-17)15(14)11-20/h6-7,12H,3-5,8-11H2,1-2H3,(H,21,22)/t20-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERbeta


Bioorg Med Chem Lett 16: 3896-901 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.036
BindingDB Entry DOI: 10.7270/Q24T6J01
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 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: 3896-901 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.036
BindingDB Entry DOI: 10.7270/Q24T6J01
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)
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)
Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERalpha


Bioorg Med Chem Lett 16: 3896-901 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.036
BindingDB Entry DOI: 10.7270/Q24T6J01
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50187964
PNG
((S)-9a-ethyl-6-phenyl-8,9,9a,10-tetrahydroindeno[2...)
Show SMILES CC[C@]12Cc3c(ccc4[nH]ncc34)C1=C(C(=O)CC2)c1ccccc1 |c:16|
Show InChI InChI=1S/C22H20N2O/c1-2-22-11-10-19(25)20(14-6-4-3-5-7-14)21(22)15-8-9-18-17(13-23-24-18)16(15)12-22/h3-9,13H,2,10-12H2,1H3,(H,23,24)/t22-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERbeta


Bioorg Med Chem Lett 16: 3896-901 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.036
BindingDB Entry DOI: 10.7270/Q24T6J01
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 [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)
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50187943
PNG
((R)-9a-ethyl-6-(trifluoromethyl)-9,9a-dihydroinden...)
Show SMILES CC[C@@]12CCC(=O)C(=C1c1ccc3[nH]ncc3c1C2=O)C(F)(F)F |c:7|
Show InChI InChI=1S/C17H13F3N2O2/c1-2-16-6-5-11(23)14(17(18,19)20)13(16)8-3-4-10-9(7-21-22-10)12(8)15(16)24/h3-4,7H,2,5-6H2,1H3,(H,21,22)/t16-/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERbeta


Bioorg Med Chem Lett 16: 3896-901 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.036
BindingDB Entry DOI: 10.7270/Q24T6J01
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50187959
PNG
(CHEMBL211870 | rac-6-bromo-9a-ethyl-1-fluoro-8,9,9...)
Show SMILES CCC12Cc3c(ccc4[nH]nc(F)c34)C1=C(Br)C(=O)CC2 |t:17|
Show InChI InChI=1S/C16H14BrFN2O/c1-2-16-6-5-11(21)14(17)13(16)8-3-4-10-12(9(8)7-16)15(18)20-19-10/h3-4H,2,5-7H2,1H3,(H,19,20)
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n/an/a 1.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERbeta


Bioorg Med Chem Lett 16: 3896-901 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.036
BindingDB Entry DOI: 10.7270/Q24T6J01
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50187966
PNG
((S)-6-bromo-9a-(2-cyclopropyl-ethyl)-8,9,9a,10-tet...)
Show SMILES BrC1=C2c3ccc4[nH]ncc4c3C[C@]2(CCC2CC2)CCC1=O |c:1|
Show InChI InChI=1S/C19H19BrN2O/c20-18-16(23)6-8-19(7-5-11-1-2-11)9-13-12(17(18)19)3-4-15-14(13)10-21-22-15/h3-4,10-11H,1-2,5-9H2,(H,21,22)/t19-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERbeta


Bioorg Med Chem Lett 16: 3896-901 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.036
BindingDB Entry DOI: 10.7270/Q24T6J01
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50185851
PNG
((R,S)-4-bromo-9a-butyl-7-hydroxy-1,2,9,9a-tetrahyd...)
Show SMILES CCCCC12Cc3cc(O)ccc3C1=C(Br)C(=O)CC2 |t:15|
Show InChI InChI=1S/C17H19BrO2/c1-2-3-7-17-8-6-14(20)16(18)15(17)13-5-4-12(19)9-11(13)10-17/h4-5,9,19H,2-3,6-8,10H2,1H3
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n/an/a 1.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERbeta


Bioorg Med Chem Lett 16: 3896-901 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.036
BindingDB Entry DOI: 10.7270/Q24T6J01
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Squalene synthetase


(Rattus norvegicus)
BDBM50292413
PNG
(CHEMBL502210 | Zaragozic Acid D2)
Show SMILES CCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCCC(OC(C)=O)C(C)C\C=C\c3ccccc3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C36H50O14/c1-4-5-6-7-8-9-13-21-27(38)48-29-28(39)34(49-30(31(40)41)35(46,32(42)43)36(29,50-34)33(44)45)22-15-20-26(47-24(3)37)23(2)16-14-19-25-17-11-10-12-18-25/h10-12,14,17-19,23,26,28-30,39,46H,4-9,13,15-16,20-22H2,1-3H3,(H,40,41)(H,42,43)(H,44,45)/b19-14+/t23?,26?,28-,29-,30-,34+,35-,36+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat liver squalene synthase by liqiud scintillation counting


J Nat Prod 56: 1923-1929 (1993)


Article DOI: 10.1021/np50101a009
BindingDB Entry DOI: 10.7270/Q2M908Q1
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50187947
PNG
((S)-6-bromo-9a-ethyl-8,9,9a,10-tetrahydroindeno[2,...)
Show SMILES CC[C@]12Cc3c(ccc4[nH]ncc34)C1=C(Br)C(=O)CC2 |t:16|
Show InChI InChI=1S/C16H15BrN2O/c1-2-16-6-5-13(20)15(17)14(16)9-3-4-12-11(8-18-19-12)10(9)7-16/h3-4,8H,2,5-7H2,1H3,(H,18,19)/t16-/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERbeta


Bioorg Med Chem Lett 16: 3896-901 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.036
BindingDB Entry DOI: 10.7270/Q24T6J01
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)
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50187971
PNG
((S)-9a-ethyl-6-(trifluoromethyl)-8,9,9a,10-tetrahy...)
Show SMILES CC[C@]12Cc3c(ccc4[nH]ncc34)C1=C(C(=O)CC2)C(F)(F)F |c:16|
Show InChI InChI=1S/C17H15F3N2O/c1-2-16-6-5-13(23)15(17(18,19)20)14(16)9-3-4-12-11(8-21-22-12)10(9)7-16/h3-4,8H,2,5-7H2,1H3,(H,21,22)/t16-/m0/s1
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n/an/a 2.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERbeta


Bioorg Med Chem Lett 16: 3896-901 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.036
BindingDB Entry DOI: 10.7270/Q24T6J01
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50187965
PNG
((R)-6-bromo-9a-(cyclopropylmethyl)-8,9,9a,10-tetra...)
Show SMILES BrC1=C2c3ccc4[nH]ncc4c3C[C@]2(CC2CC2)CCC1=O |c:1|
Show InChI InChI=1S/C18H17BrN2O/c19-17-15(22)5-6-18(7-10-1-2-10)8-12-11(16(17)18)3-4-14-13(12)9-20-21-14/h3-4,9-10H,1-2,5-8H2,(H,20,21)/t18-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERbeta


Bioorg Med Chem Lett 16: 3896-901 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.036
BindingDB Entry DOI: 10.7270/Q24T6J01
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50187949
PNG
(CHEMBL211953 | rac-6,9a-diethyl-8,9,9a,10-tetrahyd...)
Show SMILES CCC1=C2c3ccc4[nH]ncc4c3CC2(CC)CCC1=O |c:2|
Show InChI InChI=1S/C18H20N2O/c1-3-11-16(21)7-8-18(4-2)9-13-12(17(11)18)5-6-15-14(13)10-19-20-15/h5-6,10H,3-4,7-9H2,1-2H3,(H,19,20)
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERbeta


Bioorg Med Chem Lett 16: 3896-901 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.036
BindingDB Entry DOI: 10.7270/Q24T6J01
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50187972
PNG
((R)-6-chloro-9a-ethyl-9,9a-dihydroindeno[2,1-e]ind...)
Show SMILES CC[C@@]12CCC(=O)C(Cl)=C1c1ccc3[nH]ncc3c1C2=O |c:8|
Show InChI InChI=1S/C16H13ClN2O2/c1-2-16-6-5-11(20)14(17)13(16)8-3-4-10-9(7-18-19-10)12(8)15(16)21/h3-4,7H,2,5-6H2,1H3,(H,18,19)/t16-/m1/s1
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n/an/a 4.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERbeta


Bioorg Med Chem Lett 16: 3896-901 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.036
BindingDB Entry DOI: 10.7270/Q24T6J01
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50187974
PNG
(CHEMBL212185 | rac-6-bromo-9a-butyl-8,9,9a,10-tetr...)
Show SMILES CCCCC12Cc3c(ccc4[nH]ncc34)C1=C(Br)C(=O)CC2 |t:18|
Show InChI InChI=1S/C18H19BrN2O/c1-2-3-7-18-8-6-15(22)17(19)16(18)11-4-5-14-13(10-20-21-14)12(11)9-18/h4-5,10H,2-3,6-9H2,1H3,(H,20,21)
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n/an/a 4.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERbeta


Bioorg Med Chem Lett 16: 3896-901 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.036
BindingDB Entry DOI: 10.7270/Q24T6J01
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50187962
PNG
((S)-methyl 9a-butyl-7-oxo-3,7,8,9,9a,10-hexahydroi...)
Show SMILES CCCC[C@]12Cc3c(ccc4[nH]ncc34)C1=C(C(=O)OC)C(=O)CC2 |t:18|
Show InChI InChI=1S/C20H22N2O3/c1-3-4-8-20-9-7-16(23)17(19(24)25-2)18(20)12-5-6-15-14(11-21-22-15)13(12)10-20/h5-6,11H,3-4,7-10H2,1-2H3,(H,21,22)/t20-/m0/s1
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n/an/a 5.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERbeta


Bioorg Med Chem Lett 16: 3896-901 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.036
BindingDB Entry DOI: 10.7270/Q24T6J01
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50187948
PNG
(CHEMBL380032 | rac-6-bromo-9a-propyl-8,9,9a,10-tet...)
Show SMILES CCCC12Cc3c(ccc4[nH]ncc34)C1=C(Br)C(=O)CC2 |t:17|
Show InChI InChI=1S/C17H17BrN2O/c1-2-6-17-7-5-14(21)16(18)15(17)10-3-4-13-12(9-19-20-13)11(10)8-17/h3-4,9H,2,5-8H2,1H3,(H,19,20)
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n/an/a 5.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERbeta


Bioorg Med Chem Lett 16: 3896-901 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.036
BindingDB Entry DOI: 10.7270/Q24T6J01
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50292414
PNG
(CHEMBL502872 | Zaragozic Acid D)
Show SMILES CCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCCC(OC(C)=O)C(C)C\C=C\c3ccccc3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C34H46O14/c1-4-5-6-7-11-19-25(36)46-27-26(37)32(47-28(29(38)39)33(44,30(40)41)34(27,48-32)31(42)43)20-13-18-24(45-22(3)35)21(2)14-12-17-23-15-9-8-10-16-23/h8-10,12,15-17,21,24,26-28,37,44H,4-7,11,13-14,18-20H2,1-3H3,(H,38,39)(H,40,41)(H,42,43)/b17-12+/t21?,24?,26-,27-,28-,32+,33-,34+/m1/s1
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n/an/a 6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat liver squalene synthase by liqiud scintillation counting


J Nat Prod 56: 1923-1929 (1993)


Article DOI: 10.1021/np50101a009
BindingDB Entry DOI: 10.7270/Q2M908Q1
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50187945
PNG
(CHEMBL379543 | rac-9a-butyl-6-cyclopropyl-8,9,9a,1...)
Show SMILES CCCCC12Cc3c(ccc4[nH]ncc34)C1=C(C1CC1)C(=O)CC2 |t:18|
Show InChI InChI=1S/C21H24N2O/c1-2-3-9-21-10-8-18(24)19(13-4-5-13)20(21)14-6-7-17-16(12-22-23-17)15(14)11-21/h6-7,12-13H,2-5,8-11H2,1H3,(H,22,23)
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n/an/a 7n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERbeta


Bioorg Med Chem Lett 16: 3896-901 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.036
BindingDB Entry DOI: 10.7270/Q24T6J01
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50187958
PNG
((S)-9a-ethyl-6-methyl-8,9,9a,10-tetrahydroindeno[2...)
Show SMILES CC[C@]12Cc3c(ccc4[nH]ncc34)C1=C(C)C(=O)CC2 |t:16|
Show InChI InChI=1S/C17H18N2O/c1-3-17-7-6-15(20)10(2)16(17)11-4-5-14-13(9-18-19-14)12(11)8-17/h4-5,9H,3,6-8H2,1-2H3,(H,18,19)/t17-/m0/s1
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n/an/a 7.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERbeta


Bioorg Med Chem Lett 16: 3896-901 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.036
BindingDB Entry DOI: 10.7270/Q24T6J01
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50187953
PNG
((S)-6-cyclopropyl-9a-ethyl-8,9,9a,10-tetrahydroind...)
Show SMILES CC[C@]12Cc3c(ccc4[nH]ncc34)C1=C(C1CC1)C(=O)CC2 |t:16|
Show InChI InChI=1S/C19H20N2O/c1-2-19-8-7-16(22)17(11-3-4-11)18(19)12-5-6-15-14(10-20-21-15)13(12)9-19/h5-6,10-11H,2-4,7-9H2,1H3,(H,20,21)/t19-/m0/s1
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n/an/a 7.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERbeta


Bioorg Med Chem Lett 16: 3896-901 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.036
BindingDB Entry DOI: 10.7270/Q24T6J01
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50187961
PNG
((S)-6-chloro-9a-ethyl-8,9,9a,10-tetrahydroindeno[2...)
Show SMILES CC[C@]12Cc3c(ccc4[nH]ncc34)C1=C(Cl)C(=O)CC2 |t:16|
Show InChI InChI=1S/C16H15ClN2O/c1-2-16-6-5-13(20)15(17)14(16)9-3-4-12-11(8-18-19-12)10(9)7-16/h3-4,8H,2,5-7H2,1H3,(H,18,19)/t16-/m0/s1
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n/an/a 7.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERbeta


Bioorg Med Chem Lett 16: 3896-901 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.036
BindingDB Entry DOI: 10.7270/Q24T6J01
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
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50187957
PNG
(CHEMBL379595 | rac-6-bromo-9a-ethyl-9,9a-dihydroin...)
Show SMILES CCC12CCC(=O)C(Br)=C1c1ccc3[nH]ncc3c1C2=O |c:8|
Show InChI InChI=1S/C16H13BrN2O2/c1-2-16-6-5-11(20)14(17)13(16)8-3-4-10-9(7-18-19-10)12(8)15(16)21/h3-4,7H,2,5-6H2,1H3,(H,18,19)
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n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERbeta


Bioorg Med Chem Lett 16: 3896-901 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.036
BindingDB Entry DOI: 10.7270/Q24T6J01
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50187951
PNG
((S)-9a-methyl-6-(trifluoromethyl)-8,9,9a,10-tetrah...)
Show SMILES C[C@]12Cc3c(ccc4[nH]ncc34)C1=C(C(=O)CC2)C(F)(F)F |c:15|
Show InChI InChI=1S/C16H13F3N2O/c1-15-5-4-12(22)14(16(17,18)19)13(15)8-2-3-11-10(7-20-21-11)9(8)6-15/h2-3,7H,4-6H2,1H3,(H,20,21)/t15-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERbeta


Bioorg Med Chem Lett 16: 3896-901 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.036
BindingDB Entry DOI: 10.7270/Q24T6J01
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 |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
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
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
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