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Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with Target = 'G-protein coupled estrogen receptor 1' AND taxid = 9606   
Target
(Institution)
LigandTarget
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
G-protein coupled estrogen receptor 1


(Homo sapiens)
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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5.70n/an/an/an/an/an/an/an/a



University of Pittsburgh Chemical Diversity Center (UP-CDC)

Curated by ChEMBL


Assay Description
Inhibition of estrogen binding to GPR30 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens)
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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5.70n/an/an/an/an/an/an/an/a



University of New Mexico Health Sciences Center

Curated by ChEMBL


Assay Description
Displacement of E2-Alexa633 from GFP-tagged GPR30 expressed in COS7 cells by FACS


Citation and Details
More data for this
Ligand-Target Pair
G-protein-coupled receptor (GPR30 )


(Homo sapiens)
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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9n/an/an/an/an/an/an/an/a



University of New Mexico Health Sciences Center



Assay Description
Competitive binding of estrogen to GPR30 and ER alpha were conducted using COS-7 cells transfected with GPR30-GFP or ER alpha-GFP and fluorescent est...


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens)
BDBM50303803
PNG
(1-((3aS,4R,9bR)-4-(6-bromobenzo[d][1,3]dioxol-5-yl...)
Show SMILES CC(=O)c1ccc2N[C@H]([C@H]3CC=C[C@H]3c2c1)c1cc2OCOc2cc1Br
Show InChI InChI=1S/C21H18BrNO3/c1-11(24)12-5-6-18-15(7-12)13-3-2-4-14(13)21(23-18)16-8-19-20(9-17(16)22)26-10-25-19/h2-3,5-9,13-14,21,23H,4,10H2,1H3/t13-,14+,21-/m1/s1
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11n/an/an/an/an/an/an/an/a



University of New Mexico Health Sciences Center

Curated by ChEMBL


Assay Description
Displacement of E2-Alexa633 from GFP-tagged GPR30 expressed in COS7 cells by FACS


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens)
BDBM50303803
PNG
(1-((3aS,4R,9bR)-4-(6-bromobenzo[d][1,3]dioxol-5-yl...)
Show SMILES CC(=O)c1ccc2N[C@H]([C@H]3CC=C[C@H]3c2c1)c1cc2OCOc2cc1Br
Show InChI InChI=1S/C21H18BrNO3/c1-11(24)12-5-6-18-15(7-12)13-3-2-4-14(13)21(23-18)16-8-19-20(9-17(16)22)26-10-25-19/h2-3,5-9,13-14,21,23H,4,10H2,1H3/t13-,14+,21-/m1/s1
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11n/an/an/an/an/an/an/an/a



University of Pittsburgh Chemical Diversity Center (UP-CDC)

Curated by ChEMBL


Assay Description
Inhibition of estrogen binding to GPR30 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
G-protein-coupled receptor (GPR30 )


(Homo sapiens)
BDBM36493
PNG
(E2-NB)
Show SMILES CC(C)(C)OC(=O)NCc1ccc(cc1)C#C[C@]1(O)CCC2C3CCc4cc(O)ccc4C3CC[C@]12C
Show InChI InChI=1S/C32H39NO4/c1-30(2,3)37-29(35)33-20-22-7-5-21(6-8-22)13-17-32(36)18-15-28-27-11-9-23-19-24(34)10-12-25(23)26(27)14-16-31(28,32)4/h5-8,10,12,19,26-28,34,36H,9,11,14-16,18,20H2,1-4H3,(H,33,35)/t26?,27?,28?,31-,32-/m0/s1
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16n/an/an/an/an/an/an/an/a



University of New Mexico Health Sciences Center



Assay Description
Competitive binding of estrogen to GPR30 and ER alpha were conducted using COS-7 cells transfected with GPR30-GFP or ER alpha-GFP and fluorescent est...


Citation and Details
More data for this
Ligand-Target Pair
G-protein-coupled receptor (GPR30 )


(Homo sapiens)
BDBM36492
PNG
(E2-NMe3+)
Show SMILES C[C@]12CCC3C(CCc4cc(O)ccc34)C1CC[C@@]2(O)C#Cc1ccc(cc1)[N+](C)(C)C
Show InChI InChI=1S/C29H35NO2/c1-28-16-14-25-24-12-10-23(31)19-21(24)7-11-26(25)27(28)15-18-29(28,32)17-13-20-5-8-22(9-6-20)30(2,3)4/h5-6,8-10,12,19,25-27,32H,7,11,14-16,18H2,1-4H3/p+1/t25?,26?,27?,28-,29-/m0/s1
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17n/an/an/an/an/an/an/an/a



University of New Mexico Health Sciences Center



Assay Description
Competitive binding of estrogen to GPR30 and ER alpha were conducted using COS-7 cells transfected with GPR30-GFP or ER alpha-GFP and fluorescent est...


Citation and Details
More data for this
Ligand-Target Pair
G-protein-coupled receptor (GPR30 )


(Homo sapiens)
BDBM36490
PNG
(E2-NH3+)
Show SMILES C[C@]12CCC3C(CCc4cc(O)ccc34)C1CC[C@@]2(O)C#Cc1ccc(C[NH3+])cc1
Show InChI InChI=1S/C27H31NO2/c1-26-13-11-23-22-9-7-21(29)16-20(22)6-8-24(23)25(26)12-15-27(26,30)14-10-18-2-4-19(17-28)5-3-18/h2-5,7,9,16,23-25,29-30H,6,8,11-13,15,17,28H2,1H3/p+1/t23?,24?,25?,26-,27-/m0/s1
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25n/an/an/an/an/an/an/an/a



University of New Mexico Health Sciences Center



Assay Description
Competitive binding of estrogen to GPR30 and ER alpha were conducted using COS-7 cells transfected with GPR30-GFP or ER alpha-GFP and fluorescent est...


Citation and Details
More data for this
Ligand-Target Pair
G-protein-coupled receptor (GPR30 )


(Homo sapiens)
BDBM36491
PNG
(E2-COO-)
Show SMILES C[C@]12CCC3C(CCc4cc(O)ccc34)C1CC[C@@]2(O)C#Cc1cccc(c1)C([O-])=O
Show InChI InChI=1S/C27H28O4/c1-26-12-10-22-21-8-6-20(28)16-18(21)5-7-23(22)24(26)11-14-27(26,31)13-9-17-3-2-4-19(15-17)25(29)30/h2-4,6,8,15-16,22-24,28,31H,5,7,10-12,14H2,1H3,(H,29,30)/p-1/t22?,23?,24?,26-,27-/m0/s1
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30n/an/an/an/an/an/an/an/a



University of New Mexico Health Sciences Center



Assay Description
Competitive binding of estrogen to GPR30 and ER alpha were conducted using COS-7 cells transfected with GPR30-GFP or ER alpha-GFP and fluorescent est...


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens)
BDBM50303803
PNG
(1-((3aS,4R,9bR)-4-(6-bromobenzo[d][1,3]dioxol-5-yl...)
Show SMILES CC(=O)c1ccc2N[C@H]([C@H]3CC=C[C@H]3c2c1)c1cc2OCOc2cc1Br
Show InChI InChI=1S/C21H18BrNO3/c1-11(24)12-5-6-18-15(7-12)13-3-2-4-14(13)21(23-18)16-8-19-20(9-17(16)22)26-10-25-19/h2-3,5-9,13-14,21,23H,4,10H2,1H3/t13-,14+,21-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



New Mexico State University

Curated by ChEMBL


Assay Description
Binding affinity to GPR30


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens)
BDBM50303804
PNG
((3aS,4R,9bR)-4-(6-bromobenzo[d][1,3]dioxol-5-yl)-3...)
Show SMILES Brc1cc2OCOc2cc1[C@@H]1Nc2ccccc2[C@@H]2C=CC[C@H]12
Show InChI InChI=1S/C19H16BrNO2/c20-15-9-18-17(22-10-23-18)8-14(15)19-13-6-3-5-11(13)12-4-1-2-7-16(12)21-19/h1-5,7-9,11,13,19,21H,6,10H2/t11-,13-,19+/m0/s1
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n/an/a 20n/an/an/an/an/an/a



New Mexico State University

Curated by ChEMBL


Assay Description
Binding affinity to GPR30


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens)
BDBM50303804
PNG
((3aS,4R,9bR)-4-(6-bromobenzo[d][1,3]dioxol-5-yl)-3...)
Show SMILES Brc1cc2OCOc2cc1[C@@H]1Nc2ccccc2[C@@H]2C=CC[C@H]12
Show InChI InChI=1S/C19H16BrNO2/c20-15-9-18-17(22-10-23-18)8-14(15)19-13-6-3-5-11(13)12-4-1-2-7-16(12)21-19/h1-5,7-9,11,13,19,21H,6,10H2/t11-,13-,19+/m0/s1
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n/an/a 185n/an/an/an/an/an/a



University of New Mexico Health Sciences Center

Curated by ChEMBL


Assay Description
Antagonist activity at GPR30 in human SKBr3 cells assessed as inhibition of calcium mobilization


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens)
BDBM50303803
PNG
(1-((3aS,4R,9bR)-4-(6-bromobenzo[d][1,3]dioxol-5-yl...)
Show SMILES CC(=O)c1ccc2N[C@H]([C@H]3CC=C[C@H]3c2c1)c1cc2OCOc2cc1Br
Show InChI InChI=1S/C21H18BrNO3/c1-11(24)12-5-6-18-15(7-12)13-3-2-4-14(13)21(23-18)16-8-19-20(9-17(16)22)26-10-25-19/h2-3,5-9,13-14,21,23H,4,10H2,1H3/t13-,14+,21-/m1/s1
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n/an/an/an/a 2n/an/an/an/a



University of New Mexico Health Sciences Center

Curated by ChEMBL


Assay Description
Agonist activity at GFP-tagged GPR30 expressed in COS7 cells assessed as half life for increase in intracellular calcium level by spectrofluorimetry


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens)
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/an/an/a 0.300n/an/an/an/a



University of Pittsburgh Chemical Diversity Center (UP-CDC)

Curated by ChEMBL


Assay Description
Agonist activity at GPR30 (unknown origin) by calcium mobilization assay


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens)
BDBM50303803
PNG
(1-((3aS,4R,9bR)-4-(6-bromobenzo[d][1,3]dioxol-5-yl...)
Show SMILES CC(=O)c1ccc2N[C@H]([C@H]3CC=C[C@H]3c2c1)c1cc2OCOc2cc1Br
Show InChI InChI=1S/C21H18BrNO3/c1-11(24)12-5-6-18-15(7-12)13-3-2-4-14(13)21(23-18)16-8-19-20(9-17(16)22)26-10-25-19/h2-3,5-9,13-14,21,23H,4,10H2,1H3/t13-,14+,21-/m1/s1
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n/an/an/an/a 2n/an/an/an/a



University of Pittsburgh Chemical Diversity Center (UP-CDC)

Curated by ChEMBL


Assay Description
Agonist activity at GPR30 (unknown origin) by calcium mobilization assay


Citation and Details
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens)
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/an/an/a 0.300n/an/an/an/a



University of New Mexico Health Sciences Center

Curated by ChEMBL


Assay Description
Agonist activity at GFP-tagged GPR30 expressed in COS7 cells assessed as half life for increase in intracellular calcium level by spectrofluorimetry


Citation and Details
More data for this
Ligand-Target Pair