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PubMed code 23333207

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
Metabotropic glutamate receptor 5


(Homo sapiens (Human))		BDBM50231755
PNG
(6,6-dimethyl-2-phenylethynyl-7,8-dihydro-6H-quinol...)
Show SMILES CC1(C)CCc2nc(ccc2C1=O)C#Cc1ccccc1
Show InChI InChI=1S/C19H17NO/c1-19(2)13-12-17-16(18(19)21)11-10-15(20-17)9-8-14-6-4-3-5-7-14/h3-7,10-11H,12-13H2,1-2H3
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n/an/a 20n/an/an/an/an/an/a



Brain Science Institute

Curated by ChEMBL


Assay Description
Modulation of mGluR5 (unknown origin)

Bioorg Med Chem Lett 23: 1472-6 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.056
BindingDB Entry DOI: 10.7270/Q2DR2WVN
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))		BDBM50429062
PNG
(CHEMBL2335279)
Show SMILES COc1cccc2nc(ccc12)C#Cc1ccccc1
Show InChI InChI=1S/C18H13NO/c1-20-18-9-5-8-17-16(18)13-12-15(19-17)11-10-14-6-3-2-4-7-14/h2-9,12-13H,1H3
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n/an/a 410n/an/an/an/an/an/a



Brain Science Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FDSS6000 assay

Bioorg Med Chem Lett 23: 1472-6 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.056
BindingDB Entry DOI: 10.7270/Q2DR2WVN
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))		BDBM50429061
PNG
(CHEMBL2335285)
Show SMILES COc1cccc2nc(ccc12)C#Cc1cccnc1
Show InChI InChI=1S/C17H12N2O/c1-20-17-6-2-5-16-15(17)10-9-14(19-16)8-7-13-4-3-11-18-12-13/h2-6,9-12H,1H3
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n/an/a 430n/an/an/an/an/an/a



Brain Science Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FDSS6000 assay

Bioorg Med Chem Lett 23: 1472-6 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.056
BindingDB Entry DOI: 10.7270/Q2DR2WVN
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))		BDBM50429059
PNG
(CHEMBL2335295)
Show SMILES Brc1cccc2nc(ccc12)C#Cc1ccccn1
Show InChI InChI=1S/C16H9BrN2/c17-15-5-3-6-16-14(15)10-9-13(19-16)8-7-12-4-1-2-11-18-12/h1-6,9-11H
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n/an/a 750n/an/an/an/an/an/a



Brain Science Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FDSS6000 assay

Bioorg Med Chem Lett 23: 1472-6 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.056
BindingDB Entry DOI: 10.7270/Q2DR2WVN
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))		BDBM50429060
PNG
(CHEMBL2335291)
Show SMILES c1ccc(nc1)C#Cc1ccc2ccccc2n1
Show InChI InChI=1S/C16H10N2/c1-2-7-16-13(5-1)8-9-15(18-16)11-10-14-6-3-4-12-17-14/h1-9,12H
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n/an/a 940n/an/an/an/an/an/a



Brain Science Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FDSS6000 assay

Bioorg Med Chem Lett 23: 1472-6 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.056
BindingDB Entry DOI: 10.7270/Q2DR2WVN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50429060
PNG
(CHEMBL2335291)
Show SMILES c1ccc(nc1)C#Cc1ccc2ccccc2n1
Show InChI InChI=1S/C16H10N2/c1-2-7-16-13(5-1)8-9-15(18-16)11-10-14-6-3-4-12-17-14/h1-9,12H
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n/an/a 2.03E+4n/an/an/an/an/an/a



Brain Science Institute

Curated by ChEMBL


Assay Description
Inhibition of human ERG

Bioorg Med Chem Lett 23: 1472-6 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.056
BindingDB Entry DOI: 10.7270/Q2DR2WVN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50429059
PNG
(CHEMBL2335295)
Show SMILES Brc1cccc2nc(ccc12)C#Cc1ccccn1
Show InChI InChI=1S/C16H9BrN2/c17-15-5-3-6-16-14(15)10-9-13(19-16)8-7-12-4-1-2-11-18-12/h1-6,9-11H
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n/an/a 2.27E+4n/an/an/an/an/an/a



Brain Science Institute

Curated by ChEMBL


Assay Description
Inhibition of human ERG

Bioorg Med Chem Lett 23: 1472-6 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.056
BindingDB Entry DOI: 10.7270/Q2DR2WVN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50429062
PNG
(CHEMBL2335279)
Show SMILES COc1cccc2nc(ccc12)C#Cc1ccccc1
Show InChI InChI=1S/C18H13NO/c1-20-18-9-5-8-17-16(18)13-12-15(19-17)11-10-14-6-3-2-4-7-14/h2-9,12-13H,1H3
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n/an/a 6.17E+4n/an/an/an/an/an/a



Brain Science Institute

Curated by ChEMBL


Assay Description
Inhibition of human ERG

Bioorg Med Chem Lett 23: 1472-6 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.056
BindingDB Entry DOI: 10.7270/Q2DR2WVN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50429061
PNG
(CHEMBL2335285)
Show SMILES COc1cccc2nc(ccc12)C#Cc1cccnc1
Show InChI InChI=1S/C17H12N2O/c1-20-17-6-2-5-16-15(17)10-9-14(19-16)8-7-13-4-3-11-18-12-13/h2-6,9-12H,1H3
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n/an/a 6.53E+4n/an/an/an/an/an/a



Brain Science Institute

Curated by ChEMBL


Assay Description
Inhibition of human ERG

Bioorg Med Chem Lett 23: 1472-6 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.056
BindingDB Entry DOI: 10.7270/Q2DR2WVN
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%