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PubMed code 17379515

Compile data set for download or QSAR
Found 9 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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PubMed
12n/an/an/an/an/an/an/an/a



Université de Sherbrooke

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha


Bioorg Med Chem Lett 17: 3212-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.016
BindingDB Entry DOI: 10.7270/Q28P606Z
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50208832
PNG
((8R,9S,13S,14S,17S)-17-(2-(2-(2-methoxyphenyl)-1H-...)
Show SMILES COc1ccccc1-c1[nH]c2ccccc2c1C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
Show InChI InChI=1S/C35H35NO3/c1-34-18-15-25-24-14-12-23(37)21-22(24)11-13-26(25)30(34)17-20-35(34,38)19-16-28-27-7-3-5-9-31(27)36-33(28)29-8-4-6-10-32(29)39-2/h3-10,12,14,21,25-26,30,36-38H,11,13,15,17-18,20H2,1-2H3/t25-,26-,30+,34+,35+/m1/s1
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35n/an/an/an/an/an/an/an/a



Université de Sherbrooke

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha


Bioorg Med Chem Lett 17: 3212-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.016
BindingDB Entry DOI: 10.7270/Q28P606Z
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50208828
PNG
(3-(2-((8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#Cc1c(oc2ccccc2c1=O)-c1ccccc1
Show InChI InChI=1S/C35H32O4/c1-34-18-15-26-25-14-12-24(36)21-23(25)11-13-27(26)30(34)17-20-35(34,38)19-16-29-32(37)28-9-5-6-10-31(28)39-33(29)22-7-3-2-4-8-22/h2-10,12,14,21,26-27,30,36,38H,11,13,15,17-18,20H2,1H3/t26-,27-,30+,34+,35+/m1/s1
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37n/an/an/an/an/an/an/an/a



Université de Sherbrooke

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha


Bioorg Med Chem Lett 17: 3212-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.016
BindingDB Entry DOI: 10.7270/Q28P606Z
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50208830
PNG
((8R,9S,13S,14S,17S)-17-(2-(2-(2-hydroxyphenyl)-1H-...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#Cc1c([nH]c2ccccc12)-c1ccccc1O
Show InChI InChI=1S/C34H33NO3/c1-33-17-14-24-23-13-11-22(36)20-21(23)10-12-25(24)29(33)16-19-34(33,38)18-15-27-26-6-2-4-8-30(26)35-32(27)28-7-3-5-9-31(28)37/h2-9,11,13,20,24-25,29,35-38H,10,12,14,16-17,19H2,1H3/t24-,25-,29+,33+,34+/m1/s1
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75n/an/an/an/an/an/an/an/a



Université de Sherbrooke

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha


Bioorg Med Chem Lett 17: 3212-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.016
BindingDB Entry DOI: 10.7270/Q28P606Z
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50208833
PNG
(8-(2-((8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#Cc1cccc2c1oc(cc2=O)-c1ccccc1
Show InChI InChI=1S/C35H32O4/c1-34-17-15-27-26-13-11-25(36)20-24(26)10-12-28(27)30(34)16-19-35(34,38)18-14-23-8-5-9-29-31(37)21-32(39-33(23)29)22-6-3-2-4-7-22/h2-9,11,13,20-21,27-28,30,36,38H,10,12,15-17,19H2,1H3/t27-,28-,30+,34+,35+/m1/s1
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100n/an/an/an/an/an/an/an/a



Université de Sherbrooke

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha


Bioorg Med Chem Lett 17: 3212-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.016
BindingDB Entry DOI: 10.7270/Q28P606Z
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50208829
PNG
(2-(4-(benzyloxy)phenyl)-3-(2-((8R,9S,13S,14S,17S)-...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Oc1ccc2c(C#C[C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@]34C)c(oc2c1)-c1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C48H44O7S/c1-31-8-17-38(18-9-31)56(51,52)55-37-16-21-42-43(46(54-45(42)29-37)33-10-14-36(15-11-33)53-30-32-6-4-3-5-7-32)23-26-48(50)27-24-44-41-19-12-34-28-35(49)13-20-39(34)40(41)22-25-47(44,48)2/h3-11,13-18,20-21,28-29,40-41,44,49-50H,12,19,22,24-25,27,30H2,1-2H3/t40-,41-,44+,47+,48+/m1/s1
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332n/an/an/an/an/an/an/an/a



Université de Sherbrooke

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha


Bioorg Med Chem Lett 17: 3212-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.016
BindingDB Entry DOI: 10.7270/Q28P606Z
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50208834
PNG
(8-(8-((8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#CCCCCC#Cc1cccc2c1oc(cc2=O)-c1ccccc1
Show InChI InChI=1S/C41H40O4/c1-40-24-21-33-32-20-18-31(42)26-30(32)17-19-34(33)36(40)22-25-41(40,44)23-10-5-3-2-4-7-14-29-15-11-16-35-37(43)27-38(45-39(29)35)28-12-8-6-9-13-28/h6,8-9,11-13,15-16,18,20,26-27,33-34,36,42,44H,2-5,17,19,21-22,24-25H2,1H3/t33-,34-,36+,40+,41+/m1/s1
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382n/an/an/an/an/an/an/an/a



Université de Sherbrooke

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha


Bioorg Med Chem Lett 17: 3212-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.016
BindingDB Entry DOI: 10.7270/Q28P606Z
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50208831
PNG
(2-(4-(benzyloxy)phenyl)-3-(8-((8R,9S,13S,14S,17S)-...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Oc1ccc2c(C#CCCCCC#C[C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@]34C)c(oc2c1)-c1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C54H52O7S/c1-37-15-24-44(25-16-37)62(57,58)61-43-23-28-48-49(52(60-51(48)35-43)39-17-21-42(22-18-39)59-36-38-12-8-7-9-13-38)14-10-5-3-4-6-11-31-54(56)33-30-50-47-26-19-40-34-41(55)20-27-45(40)46(47)29-32-53(50,54)2/h7-9,12-13,15-18,20-25,27-28,34-35,46-47,50,55-56H,3-6,19,26,29-30,32-33,36H2,1-2H3/t46-,47-,50+,53+,54+/m1/s1
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1.79E+4n/an/an/an/an/an/an/an/a



Université de Sherbrooke

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha


Bioorg Med Chem Lett 17: 3212-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.016
BindingDB Entry DOI: 10.7270/Q28P606Z
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50208835
PNG
(3-(8-((8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#CCCCCC#Cc1c(oc2ccccc2c1=O)-c1ccccc1
Show InChI InChI=1S/C41H40O4/c1-40-25-22-32-31-21-19-30(42)27-29(31)18-20-33(32)36(40)23-26-41(40,44)24-12-5-3-2-4-9-16-35-38(43)34-15-10-11-17-37(34)45-39(35)28-13-7-6-8-14-28/h6-8,10-11,13-15,17,19,21,27,32-33,36,42,44H,2-5,18,20,22-23,25-26H2,1H3/t32-,33-,36+,40+,41+/m1/s1
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6.31E+4n/an/an/an/an/an/an/an/a



Université de Sherbrooke

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha


Bioorg Med Chem Lett 17: 3212-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.016
BindingDB Entry DOI: 10.7270/Q28P606Z
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%