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Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50047956   
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 [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 4.40n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of Fluormone ES2 Green from human recombinant full length ERalpha expressed in insect cells measured up to 4 hrs by fluorescence polariz...


Bioorg Med Chem 24: 5495-5504 (2016)


Article DOI: 10.1016/j.bmc.2016.09.002
BindingDB Entry DOI: 10.7270/Q24B3388
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50198633
PNG
(CHEMBL3925136)
Show SMILES Cl.CN(C)CCOc1ccc(cc1)C(=C(C#N)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H24N2O/c1-27(2)17-18-28-23-15-13-22(14-16-23)25(21-11-7-4-8-12-21)24(19-26)20-9-5-3-6-10-20/h3-16H,17-18H2,1-2H3/b25-24-
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n/an/a 86n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of Fluormone ES2 Green from human recombinant full length ERalpha expressed in insect cells measured up to 4 hrs by fluorescence polariz...


Bioorg Med Chem 24: 5495-5504 (2016)


Article DOI: 10.1016/j.bmc.2016.09.002
BindingDB Entry DOI: 10.7270/Q24B3388
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50198634
PNG
(CHEMBL3897925)
Show SMILES Cl.N#C\C(=C(\c1ccccc1)c1ccc(OCCN2CCOCC2)cc1)c1ccccc1
Show InChI InChI=1S/C27H26N2O2/c28-21-26(22-7-3-1-4-8-22)27(23-9-5-2-6-10-23)24-11-13-25(14-12-24)31-20-17-29-15-18-30-19-16-29/h1-14H,15-20H2/b27-26+
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n/an/a 97n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of Fluormone ES2 Green from human recombinant full length ERalpha expressed in insect cells measured up to 4 hrs by fluorescence polariz...


Bioorg Med Chem 24: 5495-5504 (2016)


Article DOI: 10.1016/j.bmc.2016.09.002
BindingDB Entry DOI: 10.7270/Q24B3388
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM20607
PNG
((2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethy...)
Show SMILES CC\C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
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n/an/a 222n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of Fluormone ES2 Green from human recombinant full length ERalpha expressed in insect cells measured up to 4 hrs by fluorescence polariz...


Bioorg Med Chem 24: 5495-5504 (2016)


Article DOI: 10.1016/j.bmc.2016.09.002
BindingDB Entry DOI: 10.7270/Q24B3388
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50198637
PNG
(CHEMBL3939621)
Show SMILES Cl.N#C\C(=C(/c1ccccc1)c1ccc(OCCN2CCOCC2)cc1)c1ccccc1
Show InChI InChI=1S/C27H26N2O2/c28-21-26(22-7-3-1-4-8-22)27(23-9-5-2-6-10-23)24-11-13-25(14-12-24)31-20-17-29-15-18-30-19-16-29/h1-14H,15-20H2/b27-26-
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n/an/a 224n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of Fluormone ES2 Green from human recombinant full length ERalpha expressed in insect cells measured up to 4 hrs by fluorescence polariz...


Bioorg Med Chem 24: 5495-5504 (2016)


Article DOI: 10.1016/j.bmc.2016.09.002
BindingDB Entry DOI: 10.7270/Q24B3388
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50198632
PNG
(CHEMBL3936897)
Show SMILES Cl.Cl.N#C\[#6](=[#6](\c1ccc(-[#8]-[#6]-[#6]-[#7]-2-[#6]-[#6]-[#8]-[#6]-[#6]-2)cc1)-c1ccc(-[#8]-[#6]-[#6]-[#7]-2-[#6]-[#6]-[#8]-[#6]-[#6]-2)cc1)-c1ccccc1
Show InChI InChI=1S/C33H37N3O4/c34-26-32(27-4-2-1-3-5-27)33(28-6-10-30(11-7-28)39-24-18-35-14-20-37-21-15-35)29-8-12-31(13-9-29)40-25-19-36-16-22-38-23-17-36/h1-13H,14-25H2
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n/an/a 553n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of Fluormone ES2 Green from human recombinant full length ERalpha expressed in insect cells measured up to 4 hrs by fluorescence polariz...


Bioorg Med Chem 24: 5495-5504 (2016)


Article DOI: 10.1016/j.bmc.2016.09.002
BindingDB Entry DOI: 10.7270/Q24B3388
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50198636
PNG
(CHEMBL3914943)
Show SMILES [#6]-[#7](-[#6])-[#6]-[#6]-[#8]-c1ccc(cc1)-[#6](=[#6](/C#N)-c1cccs1)\c1ccc(-[#8]-[#6]-[#6]-[#7](-[#6])-[#6])cc1
Show InChI InChI=1S/C27H31N3O2S/c1-29(2)15-17-31-23-11-7-21(8-12-23)27(25(20-28)26-6-5-19-33-26)22-9-13-24(14-10-22)32-18-16-30(3)4/h5-14,19H,15-18H2,1-4H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of Fluormone ES2 Green from human recombinant full length ERalpha expressed in insect cells measured up to 4 hrs by fluorescence polariz...


Bioorg Med Chem 24: 5495-5504 (2016)


Article DOI: 10.1016/j.bmc.2016.09.002
BindingDB Entry DOI: 10.7270/Q24B3388
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50198638
PNG
(CHEMBL3937997)
Show SMILES Cl.Cl.Cl.Cl.Cl.[#6]-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-[#8]-c2ccc(cc2)-[#6](=[#6](\C#N)-c2ccccc2)\c2ccc(-[#8]-[#6]-[#6]-[#7]-3-[#6]-[#6]-[#7](-[#6])-[#6]-[#6]-3)cc2)-[#6]-[#6]-1.[#6]-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-[#8]-c2ccc(cc2)-[#6](=[#6](\C#N)-c2ccccc2)\c2ccc(-[#8]-[#6]-[#6]-[#7]-3-[#6]-[#6]-[#7](-[#6])-[#6]-[#6]-3)cc2)-[#6]-[#6]-1
Show InChI InChI=1S/C35H43N5O2/c1-37-16-20-39(21-17-37)24-26-41-32-12-8-30(9-13-32)35(34(28-36)29-6-4-3-5-7-29)31-10-14-33(15-11-31)42-27-25-40-22-18-38(2)19-23-40/h3-15H,16-27H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of Fluormone ES2 Green from human recombinant full length ERalpha expressed in insect cells measured up to 4 hrs by fluorescence polariz...


Bioorg Med Chem 24: 5495-5504 (2016)


Article DOI: 10.1016/j.bmc.2016.09.002
BindingDB Entry DOI: 10.7270/Q24B3388
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50198635
PNG
(CHEMBL68236)
Show SMILES [#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]-[#8]-c1ccc(cc1)-[#6](=[#6](\C#N)-c1ccccc1)\c1ccc(-[#8]-[#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6])cc1
Show InChI InChI=1S/C33H41N3O2/c1-5-35(6-2)22-24-37-30-18-14-28(15-19-30)33(32(26-34)27-12-10-9-11-13-27)29-16-20-31(21-17-29)38-25-23-36(7-3)8-4/h9-21H,5-8,22-25H2,1-4H3
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PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of Fluormone ES2 Green from human recombinant full length ERalpha expressed in insect cells measured up to 4 hrs by fluorescence polariz...


Bioorg Med Chem 24: 5495-5504 (2016)


Article DOI: 10.1016/j.bmc.2016.09.002
BindingDB Entry DOI: 10.7270/Q24B3388
More data for this
Ligand-Target Pair