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Compile Data Set for Download or QSAR

Found 9 hits of ec50 for drug = Drospirenone, Ethinyl Estradiol And Levomefolate Calcium   
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 beta


(Homo sapiens (Human))
BDBM50187243
PNG
(17-ethinyl-3,17-estradiol | 17-ethinyl-3,17-oestra...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C |r|
Show InChI InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1
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Article
PubMed
n/an/an/an/a 0.160n/an/an/an/a


TBA

Assay Description
Agonist activity at full length human ERbeta receptor assessed as transcriptional activity incubated for 22 to 24 hrs by cell based luciferase report...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115670
BindingDB Entry DOI: 10.7270/Q2ZK5MCF
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50187243
PNG
(17-ethinyl-3,17-estradiol | 17-ethinyl-3,17-oestra...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C |r|
Show InChI InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1
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Article
PubMed
n/an/an/an/a 0.300n/an/an/an/a


TBA

Assay Description
Agonist activity at full length human ERalpha receptor assessed as transcriptional activity incubated for 22 to 24 hrs by cell based luciferase repor...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115670
BindingDB Entry DOI: 10.7270/Q2ZK5MCF
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50187243
PNG
(17-ethinyl-3,17-estradiol | 17-ethinyl-3,17-oestra...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C |r|
Show InChI InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1
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Article
PubMed
n/an/an/an/a 0.370n/an/an/an/a


TBA

Assay Description
Displacement of fluormone from GST-tagged ERbeta receptor LBD (unknown origin) measured after 60 mins by TR-FRET competitive binding assay


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115670
BindingDB Entry DOI: 10.7270/Q2ZK5MCF
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50187243
PNG
(17-ethinyl-3,17-estradiol | 17-ethinyl-3,17-oestra...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C |r|
Show InChI InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1
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Article
PubMed
n/an/an/an/a>10n/an/an/an/a


TBA

Assay Description
Antagonist activity at full length human ERbeta receptor assessed as inhibition of estradiol-induced activation incubated for 22 to 24 hrs by cell ba...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115670
BindingDB Entry DOI: 10.7270/Q2ZK5MCF
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50187243
PNG
(17-ethinyl-3,17-estradiol | 17-ethinyl-3,17-oestra...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C |r|
Show InChI InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1
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Article
PubMed
n/an/an/an/a>50n/an/an/an/a


TBA

Assay Description
Antagonist activity at full length human ERalpha receptor assessed as inhibition of estradiol-induced activation incubated for 22 to 24 hrs by cell b...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115670
BindingDB Entry DOI: 10.7270/Q2ZK5MCF
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50187243
PNG
(17-ethinyl-3,17-estradiol | 17-ethinyl-3,17-oestra...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C |r|
Show InChI InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1
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PubMed
n/an/an/an/a 1.34E+3n/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from estrogen receptor in immature rabbit


J Med Chem 32: 1642-52 (1989)


BindingDB Entry DOI: 10.7270/Q25141F8
More data for this
Ligand-Target Pair
Estrogen receptor beta


(RAT-Rattus norvegicus)
BDBM50187243
PNG
(17-ethinyl-3,17-estradiol | 17-ethinyl-3,17-oestra...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C |r|
Show InChI InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1
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PubMed
n/an/an/an/a 1.68E+3n/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Displacement of [3H]-estradiol from estrogen receptor in mature rat


J Med Chem 32: 1642-52 (1989)


BindingDB Entry DOI: 10.7270/Q25141F8
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM50187243
PNG
(17-ethinyl-3,17-estradiol | 17-ethinyl-3,17-oestra...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C |r|
Show InChI InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1
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PubMed
n/an/an/an/a 3.37E+3n/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from estrogen receptor in squirrel monkey


J Med Chem 32: 1642-52 (1989)


BindingDB Entry DOI: 10.7270/Q25141F8
More data for this
Ligand-Target Pair
Estrogen receptor beta


(RAT-Rattus norvegicus)
BDBM50187243
PNG
(17-ethinyl-3,17-estradiol | 17-ethinyl-3,17-oestra...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C |r|
Show InChI InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1
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PubMed
n/an/an/an/a>3.37E+4n/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Displacement of [3H]-estradiol from estrogen receptor in immature rat


J Med Chem 32: 1642-52 (1989)


BindingDB Entry DOI: 10.7270/Q25141F8
More data for this
Ligand-Target Pair