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PubMed code 19836949

Compile data set for download or QSAR
Found 31 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Estrogen receptor


(Homo sapiens (Human))
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 12.5n/an/an/an/an/an/a



Institute of Experimental Genetics

Curated by ChEMBL


Assay Description
Displacement of [3H]17beta-estradiol from human ERalpha expressed in SF9 cells


Bioorg Med Chem Lett 19: 6740-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.113
BindingDB Entry DOI: 10.7270/Q20K29HP
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50311679
PNG
((4bR,10bS,12aS)-8-hydroxy-12a-methyl-9-phenethyl-2...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(CCc5ccccc5)cc34)[C@@H]1CCCC2=O
Show InChI InChI=1S/C27H32O2/c1-27-15-14-21-22(24(27)8-5-9-26(27)29)13-12-19-17-25(28)20(16-23(19)21)11-10-18-6-3-2-4-7-18/h2-4,6-7,16-17,21-22,24,28H,5,8-15H2,1H3/t21-,22+,24-,27-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Institute of Experimental Genetics

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting


Bioorg Med Chem Lett 19: 6740-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.113
BindingDB Entry DOI: 10.7270/Q20K29HP
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50311682
PNG
((4bR,10bS,12aS)-8-hydroxy-12a-methyl-2,3,4,4a,5,6,...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CCCC2=O
Show InChI InChI=1S/C19H24O2/c1-19-10-9-15-14-8-6-13(20)11-12(14)5-7-16(15)17(19)3-2-4-18(19)21/h6,8,11,15-17,20H,2-5,7,9-10H2,1H3/t15-,16-,17+,19+/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Institute of Experimental Genetics

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting


Bioorg Med Chem Lett 19: 6740-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.113
BindingDB Entry DOI: 10.7270/Q20K29HP
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50311678
PNG
((4bR,10bS,12aS)-9-allyl-8-hydroxy-12a-methyl-2,3,4...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(CC=C)cc34)[C@@H]1CCCC2=O
Show InChI InChI=1S/C22H28O2/c1-3-5-15-12-18-14(13-20(15)23)8-9-17-16(18)10-11-22(2)19(17)6-4-7-21(22)24/h3,12-13,16-17,19,23H,1,4-11H2,2H3/t16-,17+,19-,22-/m0/s1
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n/an/a 32n/an/an/an/an/an/a



Institute of Experimental Genetics

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting


Bioorg Med Chem Lett 19: 6740-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.113
BindingDB Entry DOI: 10.7270/Q20K29HP
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50311673
PNG
((8R,9S,13S,14S,16S)-2-chloro-16-fluoro-3-hydroxy-1...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(Cl)cc34)[C@@H]1C[C@H](F)C2=O
Show InChI InChI=1S/C18H20ClFO2/c1-18-5-4-10-11(13(18)8-15(20)17(18)22)3-2-9-6-16(21)14(19)7-12(9)10/h6-7,10-11,13,15,21H,2-5,8H2,1H3/t10-,11+,13-,15-,18-/m0/s1
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n/an/a 35n/an/an/an/an/an/a



Institute of Experimental Genetics

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting


Bioorg Med Chem Lett 19: 6740-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.113
BindingDB Entry DOI: 10.7270/Q20K29HP
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50311667
PNG
((8R,9S,13S,14S)-3-hydroxy-13-methyl-2-phenethyl-7,...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(CCc5ccccc5)cc34)[C@@H]1CCC2=O
Show InChI InChI=1S/C26H30O2/c1-26-14-13-20-21(23(26)11-12-25(26)28)10-9-18-16-24(27)19(15-22(18)20)8-7-17-5-3-2-4-6-17/h2-6,15-16,20-21,23,27H,7-14H2,1H3/t20-,21+,23-,26-/m0/s1
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n/an/a 47n/an/an/an/an/an/a



Institute of Experimental Genetics

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting


Bioorg Med Chem Lett 19: 6740-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.113
BindingDB Entry DOI: 10.7270/Q20K29HP
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50311666
PNG
((8R,9S,13S,14S)-3-hydroxy-13-methyl-2-(phenylethyn...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(cc34)C#Cc3ccccc3)[C@@H]1CCC2=O
Show InChI InChI=1S/C26H26O2/c1-26-14-13-20-21(23(26)11-12-25(26)28)10-9-18-16-24(27)19(15-22(18)20)8-7-17-5-3-2-4-6-17/h2-6,15-16,20-21,23,27H,9-14H2,1H3/t20-,21+,23-,26-/m0/s1
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n/an/a 56n/an/an/an/an/an/a



Institute of Experimental Genetics

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting


Bioorg Med Chem Lett 19: 6740-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.113
BindingDB Entry DOI: 10.7270/Q20K29HP
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50311675
PNG
((4bR,10bS,12aS)-9-bromo-8-hydroxy-12a-methyl-2,3,4...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(Br)cc34)[C@@H]1CCCC2=O
Show InChI InChI=1S/C19H23BrO2/c1-19-8-7-12-13(15(19)3-2-4-18(19)22)6-5-11-9-17(21)16(20)10-14(11)12/h9-10,12-13,15,21H,2-8H2,1H3/t12-,13+,15-,19-/m0/s1
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n/an/a 73n/an/an/an/an/an/a



Institute of Experimental Genetics

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting


Bioorg Med Chem Lett 19: 6740-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.113
BindingDB Entry DOI: 10.7270/Q20K29HP
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50311674
PNG
((4bR,10bS,12aS)-9-chloro-8-hydroxy-12a-methyl-2,3,...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(Cl)cc34)[C@@H]1CCCC2=O
Show InChI InChI=1S/C19H23ClO2/c1-19-8-7-12-13(15(19)3-2-4-18(19)22)6-5-11-9-17(21)16(20)10-14(11)12/h9-10,12-13,15,21H,2-8H2,1H3/t12-,13+,15-,19-/m0/s1
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n/an/a 77n/an/an/an/an/an/a



Institute of Experimental Genetics

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting


Bioorg Med Chem Lett 19: 6740-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.113
BindingDB Entry DOI: 10.7270/Q20K29HP
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50311677
PNG
((4bR,10bS,12aS)-8-hydroxy-9-methoxy-12a-methyl-2,3...)
Show SMILES COc1cc2[C@H]3CC[C@@]4(C)[C@@H](CCCC4=O)[C@@H]3CCc2cc1O
Show InChI InChI=1S/C20H26O3/c1-20-9-8-13-14(16(20)4-3-5-19(20)22)7-6-12-10-17(21)18(23-2)11-15(12)13/h10-11,13-14,16,21H,3-9H2,1-2H3/t13-,14+,16-,20-/m0/s1
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n/an/a 85n/an/an/an/an/an/a



Institute of Experimental Genetics

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting


Bioorg Med Chem Lett 19: 6740-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.113
BindingDB Entry DOI: 10.7270/Q20K29HP
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50311680
PNG
((2R,4bR,10bS,12aS)-9-chloro-2-fluoro-8-hydroxy-12a...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(Cl)cc34)[C@@H]1CC[C@@H](F)C2=O
Show InChI InChI=1S/C19H22ClFO2/c1-19-7-6-11-12(14(19)4-5-16(21)18(19)23)3-2-10-8-17(22)15(20)9-13(10)11/h8-9,11-12,14,16,22H,2-7H2,1H3/t11-,12+,14-,16+,19-/m0/s1
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n/an/a 87n/an/an/an/an/an/a



Institute of Experimental Genetics

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting


Bioorg Med Chem Lett 19: 6740-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.113
BindingDB Entry DOI: 10.7270/Q20K29HP
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50311661
PNG
((8R,9S,13S,14S)-2-Ethyl-3-hydroxy-13-methyl-6,7,8,...)
Show SMILES CCc1cc2[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CCc2cc1O
Show InChI InChI=1S/C20H26O2/c1-3-12-10-16-13(11-18(12)21)4-5-15-14(16)8-9-20(2)17(15)6-7-19(20)22/h10-11,14-15,17,21H,3-9H2,1-2H3/t14-,15+,17-,20-/m0/s1
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n/an/a 89n/an/an/an/an/an/a



Institute of Experimental Genetics

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting


Bioorg Med Chem Lett 19: 6740-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.113
BindingDB Entry DOI: 10.7270/Q20K29HP
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM17289
PNG
((1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CCC2=O
Show InChI InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
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n/an/a 96n/an/an/an/an/an/a



Institute of Experimental Genetics

Curated by ChEMBL


Assay Description
Displacement of [3H]17beta-estradiol from human ERalpha expressed in SF9 cells


Bioorg Med Chem Lett 19: 6740-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.113
BindingDB Entry DOI: 10.7270/Q20K29HP
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50311672
PNG
((8R,9S,13S,14S,16R)-2-chloro-16-fluoro-3-hydroxy-1...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(Cl)cc34)[C@@H]1C[C@@H](F)C2=O
Show InChI InChI=1S/C18H20ClFO2/c1-18-5-4-10-11(13(18)8-15(20)17(18)22)3-2-9-6-16(21)14(19)7-12(9)10/h6-7,10-11,13,15,21H,2-5,8H2,1H3/t10-,11+,13-,15+,18-/m0/s1
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n/an/a 101n/an/an/an/an/an/a



Institute of Experimental Genetics

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting


Bioorg Med Chem Lett 19: 6740-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.113
BindingDB Entry DOI: 10.7270/Q20K29HP
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM17289
PNG
((1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CCC2=O
Show InChI InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
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n/an/a 109n/an/an/an/an/an/a



Institute of Experimental Genetics

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting


Bioorg Med Chem Lett 19: 6740-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.113
BindingDB Entry DOI: 10.7270/Q20K29HP
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50311663
PNG
((8R,9S,13S,14S)-2-allyl-3-hydroxy-13-methyl-7,8,9,...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(CC=C)cc34)[C@@H]1CCC2=O
Show InChI InChI=1S/C21H26O2/c1-3-4-14-11-17-13(12-19(14)22)5-6-16-15(17)9-10-21(2)18(16)7-8-20(21)23/h3,11-12,15-16,18,22H,1,4-10H2,2H3/t15-,16+,18-,21-/m0/s1
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n/an/a 109n/an/an/an/an/an/a



Institute of Experimental Genetics

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting


Bioorg Med Chem Lett 19: 6740-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.113
BindingDB Entry DOI: 10.7270/Q20K29HP
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50311671
PNG
((8R,9S,13S,14S)-2-chloro-13-ethyl-3-hydroxy-7,8,9,...)
Show SMILES CC[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(Cl)cc34)[C@@H]1CCC2=O
Show InChI InChI=1S/C19H23ClO2/c1-2-19-8-7-12-13(15(19)5-6-18(19)22)4-3-11-9-17(21)16(20)10-14(11)12/h9-10,12-13,15,21H,2-8H2,1H3/t12-,13+,15-,19-/m0/s1
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n/an/a 121n/an/an/an/an/an/a



Institute of Experimental Genetics

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting


Bioorg Med Chem Lett 19: 6740-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.113
BindingDB Entry DOI: 10.7270/Q20K29HP
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50311676
PNG
((4bR,10bS,12aS)-8-hydroxy-9-iodo-12a-methyl-2,3,4,...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(I)cc34)[C@@H]1CCCC2=O
Show InChI InChI=1S/C19H23IO2/c1-19-8-7-12-13(15(19)3-2-4-18(19)22)6-5-11-9-17(21)16(20)10-14(11)12/h9-10,12-13,15,21H,2-8H2,1H3/t12-,13+,15-,19-/m0/s1
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n/an/a 123n/an/an/an/an/an/a



Institute of Experimental Genetics

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting


Bioorg Med Chem Lett 19: 6740-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.113
BindingDB Entry DOI: 10.7270/Q20K29HP
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50311681
PNG
((2S,4bR,10bS,12aS)-9-chloro-2-fluoro-8-hydroxy-12a...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(Cl)cc34)[C@@H]1CC[C@H](F)C2=O
Show InChI InChI=1S/C19H22ClFO2/c1-19-7-6-11-12(14(19)4-5-16(21)18(19)23)3-2-10-8-17(22)15(20)9-13(10)11/h8-9,11-12,14,16,22H,2-7H2,1H3/t11-,12+,14-,16-,19-/m0/s1
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n/an/a 126n/an/an/an/an/an/a



Institute of Experimental Genetics

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting


Bioorg Med Chem Lett 19: 6740-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.113
BindingDB Entry DOI: 10.7270/Q20K29HP
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50311658
PNG
((8R,9S,13S,14S)-2-chloro-3-hydroxy-13-methyl-7,8,9...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(Cl)cc34)[C@@H]1CCC2=O
Show InChI InChI=1S/C18H21ClO2/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-16(20)15(19)9-13(10)11/h8-9,11-12,14,20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1
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n/an/a 140n/an/an/an/an/an/a



Institute of Experimental Genetics

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting


Bioorg Med Chem Lett 19: 6740-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.113
BindingDB Entry DOI: 10.7270/Q20K29HP
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50311660
PNG
((8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,1...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(cc34)C#N)[C@@H]1CCC2=O
Show InChI InChI=1S/C19H21NO2/c1-19-7-6-13-14(16(19)4-5-18(19)22)3-2-11-9-17(21)12(10-20)8-15(11)13/h8-9,13-14,16,21H,2-7H2,1H3/t13-,14+,16-,19-/m0/s1
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n/an/a 148n/an/an/an/an/an/a



Institute of Experimental Genetics

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting


Bioorg Med Chem Lett 19: 6740-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.113
BindingDB Entry DOI: 10.7270/Q20K29HP
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50311669
PNG
((13S,14S,15S)-3-Hydroxy-2-methoxy-13-methyl-7,11,1...)
Show SMILES COc1cc2C3=C(CCc2cc1O)[C@]12C[C@H]1CC(=O)[C@@]2(C)CC3
Show InChI InChI=1S/C20H22O3/c1-19-6-5-13-14-9-17(23-2)16(21)7-11(14)3-4-15(13)20(19)10-12(20)8-18(19)22/h7,9,12,21H,3-6,8,10H2,1-2H3/t12-,19-,20+/m1/s1
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n/an/a 193n/an/an/an/an/an/a



Institute of Experimental Genetics

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting


Bioorg Med Chem Lett 19: 6740-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.113
BindingDB Entry DOI: 10.7270/Q20K29HP
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50311662
PNG
((8R,9S,13S,14S)-3-Hydroxy-2-methoxy-13-methyl-6,7,...)
Show SMILES COc1cc2[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CCc2cc1O
Show InChI InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1
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n/an/a 207n/an/an/an/an/an/a



Institute of Experimental Genetics

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting


Bioorg Med Chem Lett 19: 6740-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.113
BindingDB Entry DOI: 10.7270/Q20K29HP
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50311665
PNG
((8R,9S,13S,14S)-3-hydroxy-13-methyl-2-pentanoyl-7,...)
Show SMILES CCCCC(=O)c1cc2[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CCc2cc1O
Show InChI InChI=1S/C23H30O3/c1-3-4-5-20(24)18-13-17-14(12-21(18)25)6-7-16-15(17)10-11-23(2)19(16)8-9-22(23)26/h12-13,15-16,19,25H,3-11H2,1-2H3/t15-,16+,19-,23-/m0/s1
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n/an/a 218n/an/an/an/an/an/a



Institute of Experimental Genetics

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting


Bioorg Med Chem Lett 19: 6740-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.113
BindingDB Entry DOI: 10.7270/Q20K29HP
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50311659
PNG
((8R,9S,13S,14S)-2-Bromo-3-hydroxy-13-methyl-6,7,8,...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(Br)cc34)[C@@H]1CCC2=O
Show InChI InChI=1S/C18H21BrO2/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-16(20)15(19)9-13(10)11/h8-9,11-12,14,20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1
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n/an/a 233n/an/an/an/an/an/a



Institute of Experimental Genetics

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting


Bioorg Med Chem Lett 19: 6740-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.113
BindingDB Entry DOI: 10.7270/Q20K29HP
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50311670
PNG
((8R,9S,13S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,...)
Show SMILES COc1cc2[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CC(=O)c2cc1O
Show InChI InChI=1S/C19H22O4/c1-19-6-5-10-11-9-17(23-2)16(21)8-13(11)15(20)7-12(10)14(19)3-4-18(19)22/h8-10,12,14,21H,3-7H2,1-2H3/t10-,12-,14+,19+/m1/s1
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n/an/a 392n/an/an/an/an/an/a



Institute of Experimental Genetics

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting


Bioorg Med Chem Lett 19: 6740-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.113
BindingDB Entry DOI: 10.7270/Q20K29HP
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50311664
PNG
((8R,9S,13S,14S)-3-hydroxy-13-methyl-2-propyl-7,8,9...)
Show SMILES CCCc1cc2[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CCc2cc1O
Show InChI InChI=1S/C21H28O2/c1-3-4-14-11-17-13(12-19(14)22)5-6-16-15(17)9-10-21(2)18(16)7-8-20(21)23/h11-12,15-16,18,22H,3-10H2,1-2H3/t15-,16+,18-,21-/m0/s1
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n/an/a 545n/an/an/an/an/an/a



Institute of Experimental Genetics

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting


Bioorg Med Chem Lett 19: 6740-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.113
BindingDB Entry DOI: 10.7270/Q20K29HP
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50311668
PNG
((8R,9S,13S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11...)
Show SMILES COc1cc2[C@H]3CC[C@]4(C)C(=O)CC=C4[C@@H]3CCc2cc1O
Show InChI InChI=1S/C19H22O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h5,9-10,12-13,20H,3-4,6-8H2,1-2H3/t12-,13+,19-/m0/s1
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n/an/a 633n/an/an/an/an/an/a



Institute of Experimental Genetics

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting


Bioorg Med Chem Lett 19: 6740-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.113
BindingDB Entry DOI: 10.7270/Q20K29HP
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50311674
PNG
((4bR,10bS,12aS)-9-chloro-8-hydroxy-12a-methyl-2,3,...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(Cl)cc34)[C@@H]1CCCC2=O
Show InChI InChI=1S/C19H23ClO2/c1-19-8-7-12-13(15(19)3-2-4-18(19)22)6-5-11-9-17(21)16(20)10-14(11)12/h9-10,12-13,15,21H,2-8H2,1H3/t12-,13+,15-,19-/m0/s1
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n/an/a 770n/an/an/an/an/an/a



Institute of Experimental Genetics

Curated by ChEMBL


Assay Description
Displacement of [3H]17beta-estradiol from human ERalpha expressed in SF9 cells


Bioorg Med Chem Lett 19: 6740-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.113
BindingDB Entry DOI: 10.7270/Q20K29HP
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50311677
PNG
((4bR,10bS,12aS)-8-hydroxy-9-methoxy-12a-methyl-2,3...)
Show SMILES COc1cc2[C@H]3CC[C@@]4(C)[C@@H](CCCC4=O)[C@@H]3CCc2cc1O
Show InChI InChI=1S/C20H26O3/c1-20-9-8-13-14(16(20)4-3-5-19(20)22)7-6-12-10-17(21)18(23-2)11-15(12)13/h10-11,13-14,16,21H,3-9H2,1-2H3/t13-,14+,16-,20-/m0/s1
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n/an/a 6.20E+3n/an/an/an/an/an/a



Institute of Experimental Genetics

Curated by ChEMBL


Assay Description
Displacement of [3H]17beta-estradiol from human ERalpha expressed in SF9 cells


Bioorg Med Chem Lett 19: 6740-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.113
BindingDB Entry DOI: 10.7270/Q20K29HP
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50311662
PNG
((8R,9S,13S,14S)-3-Hydroxy-2-methoxy-13-methyl-6,7,...)
Show SMILES COc1cc2[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CCc2cc1O
Show InChI InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1
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n/an/a 1.10E+4n/an/an/an/an/an/a



Institute of Experimental Genetics

Curated by ChEMBL


Assay Description
Displacement of [3H]17beta-estradiol from human ERalpha expressed in SF9 cells


Bioorg Med Chem Lett 19: 6740-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.113
BindingDB Entry DOI: 10.7270/Q20K29HP
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%