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PubMed code 23672690

Compile data set for download or QSAR
Found 4 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
G-protein coupled estrogen receptor 1


(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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PubMed
 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)

J Med Chem 56: 7161-76 (2013)


Article DOI: 10.1021/jm400132d
BindingDB Entry DOI: 10.7270/Q2V69M09
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		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 |r,c:11|
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)

J Med Chem 56: 7161-76 (2013)


Article DOI: 10.1021/jm400132d
BindingDB Entry DOI: 10.7270/Q2V69M09
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		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 |r,c:11|
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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PubMed
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

J Med Chem 56: 7161-76 (2013)


Article DOI: 10.1021/jm400132d
BindingDB Entry DOI: 10.7270/Q2V69M09
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(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
PDB

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PubMed
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

J Med Chem 56: 7161-76 (2013)


Article DOI: 10.1021/jm400132d
BindingDB Entry DOI: 10.7270/Q2V69M09
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%