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PubMed code 17110115

Compile data set for download or QSAR
Found 13 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))
BDBM50198702
PNG
((E)-3-((6-methylpyridin-2-yl)ethynyl)cyclohex-2-en...)
Show SMILES CO\N=C1/CCCC(=C1)C#Cc1cccc(C)n1 |c:7|
Show InChI InChI=1S/C15H16N2O/c1-12-5-3-7-14(16-12)10-9-13-6-4-8-15(11-13)17-18-2/h3,5,7,11H,4,6,8H2,1-2H3/b17-15+
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PubMed
1.70n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]ABP688 from human mGluR5 receptor expressed in L (tk-) cells


Bioorg Med Chem 15: 903-14 (2006)


Article DOI: 10.1016/j.bmc.2006.10.038
BindingDB Entry DOI: 10.7270/Q25D8SNC
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM50198702
PNG
((E)-3-((6-methylpyridin-2-yl)ethynyl)cyclohex-2-en...)
Show SMILES CO\N=C1/CCCC(=C1)C#Cc1cccc(C)n1 |c:7|
Show InChI InChI=1S/C15H16N2O/c1-12-5-3-7-14(16-12)10-9-13-6-4-8-15(11-13)17-18-2/h3,5,7,11H,4,6,8H2,1-2H3/b17-15+
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PubMed
1.80n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]ABP688 from mGluR5 in rat brain membrane


Bioorg Med Chem 15: 903-14 (2006)


Article DOI: 10.1016/j.bmc.2006.10.038
BindingDB Entry DOI: 10.7270/Q25D8SNC
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50198702
PNG
((E)-3-((6-methylpyridin-2-yl)ethynyl)cyclohex-2-en...)
Show SMILES CO\N=C1/CCCC(=C1)C#Cc1cccc(C)n1 |c:7|
Show InChI InChI=1S/C15H16N2O/c1-12-5-3-7-14(16-12)10-9-13-6-4-8-15(11-13)17-18-2/h3,5,7,11H,4,6,8H2,1-2H3/b17-15+
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3.5n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]M-MPEP from human mGluR5 receptor expressed in L (tk-) cells


Bioorg Med Chem 15: 903-14 (2006)


Article DOI: 10.1016/j.bmc.2006.10.038
BindingDB Entry DOI: 10.7270/Q25D8SNC
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50123005
PNG
(2-(3-Methoxy-phenylethynyl)-6-methyl-pyridine | 2-...)
Show SMILES COc1cccc(c1)C#Cc1cccc(C)n1
Show InChI InChI=1S/C15H13NO/c1-12-5-3-7-14(16-12)10-9-13-6-4-8-15(11-13)17-2/h3-8,11H,1-2H3
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10n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]ABP688 from human mGluR5 receptor expressed in L (tk-) cells


Bioorg Med Chem 15: 903-14 (2006)


Article DOI: 10.1016/j.bmc.2006.10.038
BindingDB Entry DOI: 10.7270/Q25D8SNC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM50123005
PNG
(2-(3-Methoxy-phenylethynyl)-6-methyl-pyridine | 2-...)
Show SMILES COc1cccc(c1)C#Cc1cccc(C)n1
Show InChI InChI=1S/C15H13NO/c1-12-5-3-7-14(16-12)10-9-13-6-4-8-15(11-13)17-2/h3-8,11H,1-2H3
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11n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]ABP688 from mGluR5 in rat brain membrane


Bioorg Med Chem 15: 903-14 (2006)


Article DOI: 10.1016/j.bmc.2006.10.038
BindingDB Entry DOI: 10.7270/Q25D8SNC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM50084137
PNG
(2-Methyl-6-(phenylethynyl)pyridine | 2-Methyl-6-ph...)
Show SMILES Cc1cccc(n1)C#Cc1ccccc1
Show InChI InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3
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19n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]ABP688 from mGluR5 in rat brain membrane


Bioorg Med Chem 15: 903-14 (2006)


Article DOI: 10.1016/j.bmc.2006.10.038
BindingDB Entry DOI: 10.7270/Q25D8SNC
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50084137
PNG
(2-Methyl-6-(phenylethynyl)pyridine | 2-Methyl-6-ph...)
Show SMILES Cc1cccc(n1)C#Cc1ccccc1
Show InChI InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3
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PubMed
20n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]ABP688 from human mGluR5 receptor expressed in L (tk-) cells


Bioorg Med Chem 15: 903-14 (2006)


Article DOI: 10.1016/j.bmc.2006.10.038
BindingDB Entry DOI: 10.7270/Q25D8SNC
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM50094186
PNG
((-)1aS,7aS -2-Hydroxyimino-1a,2-dihydro-1H-7-oxa-c...)
Show SMILES CCOC(=O)[C@]12CC1C(N=O)c1ccccc1O2
Show InChI InChI=1S/C13H13NO4/c1-2-17-12(15)13-7-9(13)11(14-16)8-5-3-4-6-10(8)18-13/h3-6,9,11H,2,7H2,1H3/t9?,11?,13-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]ABP688 from mGluR5 in rat brain membrane


Bioorg Med Chem 15: 903-14 (2006)


Article DOI: 10.1016/j.bmc.2006.10.038
BindingDB Entry DOI: 10.7270/Q25D8SNC
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50094186
PNG
((-)1aS,7aS -2-Hydroxyimino-1a,2-dihydro-1H-7-oxa-c...)
Show SMILES CCOC(=O)[C@]12CC1C(N=O)c1ccccc1O2
Show InChI InChI=1S/C13H13NO4/c1-2-17-12(15)13-7-9(13)11(14-16)8-5-3-4-6-10(8)18-13/h3-6,9,11H,2,7H2,1H3/t9?,11?,13-/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]ABP688 from human mGluR5 receptor expressed in L (tk-) cells


Bioorg Med Chem 15: 903-14 (2006)


Article DOI: 10.1016/j.bmc.2006.10.038
BindingDB Entry DOI: 10.7270/Q25D8SNC
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50198702
PNG
((E)-3-((6-methylpyridin-2-yl)ethynyl)cyclohex-2-en...)
Show SMILES CO\N=C1/CCCC(=C1)C#Cc1cccc(C)n1 |c:7|
Show InChI InChI=1S/C15H16N2O/c1-12-5-3-7-14(16-12)10-9-13-6-4-8-15(11-13)17-18-2/h3,5,7,11H,4,6,8H2,1-2H3/b17-15+
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n/an/a 2.30n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Activity at human recombinant mGluR5 expressed in L(tk-) cells assessed as inhibition of glutamate-induced calcium release


Bioorg Med Chem 15: 903-14 (2006)


Article DOI: 10.1016/j.bmc.2006.10.038
BindingDB Entry DOI: 10.7270/Q25D8SNC
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50198702
PNG
((E)-3-((6-methylpyridin-2-yl)ethynyl)cyclohex-2-en...)
Show SMILES CO\N=C1/CCCC(=C1)C#Cc1cccc(C)n1 |c:7|
Show InChI InChI=1S/C15H16N2O/c1-12-5-3-7-14(16-12)10-9-13-6-4-8-15(11-13)17-18-2/h3,5,7,11H,4,6,8H2,1-2H3/b17-15+
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n/an/a 2.40n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Activity at human recombinant mGluR5 expressed in L(tk-) cells assessed as inhibition of quisqualate-induced phosphoinositol accumulation


Bioorg Med Chem 15: 903-14 (2006)


Article DOI: 10.1016/j.bmc.2006.10.038
BindingDB Entry DOI: 10.7270/Q25D8SNC
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50198702
PNG
((E)-3-((6-methylpyridin-2-yl)ethynyl)cyclohex-2-en...)
Show SMILES CO\N=C1/CCCC(=C1)C#Cc1cccc(C)n1 |c:7|
Show InChI InChI=1S/C15H16N2O/c1-12-5-3-7-14(16-12)10-9-13-6-4-8-15(11-13)17-18-2/h3,5,7,11H,4,6,8H2,1-2H3/b17-15+
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n/an/a 7n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]M-MPEP from human mGluR5 receptor expressed in L (tk-) cells


Bioorg Med Chem 15: 903-14 (2006)


Article DOI: 10.1016/j.bmc.2006.10.038
BindingDB Entry DOI: 10.7270/Q25D8SNC
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM50198702
PNG
((E)-3-((6-methylpyridin-2-yl)ethynyl)cyclohex-2-en...)
Show SMILES CO\N=C1/CCCC(=C1)C#Cc1cccc(C)n1 |c:7|
Show InChI InChI=1S/C15H16N2O/c1-12-5-3-7-14(16-12)10-9-13-6-4-8-15(11-13)17-18-2/h3,5,7,11H,4,6,8H2,1-2H3/b17-15+
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n/an/an/a 2.30n/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity at mGluR5 in rat brain membrane


Bioorg Med Chem 15: 903-14 (2006)


Article DOI: 10.1016/j.bmc.2006.10.038
BindingDB Entry DOI: 10.7270/Q25D8SNC
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%