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Compile Data Set for Download or QSAR

Found 1949 hits of ec50 data for polymerid = 50006817,5746,5747,8276   
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))
BDBM50169541
PNG
(CHEMBL3805542)
Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#Cc1ccccc1
Show InChI InChI=1S/C24H27N7O3/c1-2-3-13-34-24(32)30-11-9-29(10-12-30)18-7-4-6-17(15-18)19-16-21-27-22(20-8-5-14-33-20)28-31(21)23(25)26-19/h4-8,14-16H,2-3,9-13H2,1H3,(H2,25,26)
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n/an/an/an/a 0.830n/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human mGlu5A receptor expressed in HEK293 cells coexpressing rat glutamate-aspartate transporter assessed as potent...


ACS Med Chem Lett 7: 289-93 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00450
BindingDB Entry DOI: 10.7270/Q28G8NMW
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50169541
PNG
(CHEMBL3805542)
Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#Cc1ccccc1
Show InChI InChI=1S/C24H27N7O3/c1-2-3-13-34-24(32)30-11-9-29(10-12-30)18-7-4-6-17(15-18)19-16-21-27-22(20-8-5-14-33-20)28-31(21)23(25)26-19/h4-8,14-16H,2-3,9-13H2,1H3,(H2,25,26)
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n/an/an/an/a 1.10n/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Positive allosteric modulation activity at human mGluR5A expressed in HEK293(ZF) cells co-expressing rat glutamate-aspartate transporter assessed as ...


Bioorg Med Chem Lett 26: 5871-5876 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.014
BindingDB Entry DOI: 10.7270/Q2SB47RG
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5 (mGluR5)


(Homo sapiens (Human))
BDBM174091
PNG
(US9688669, Example 1)
Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CCC1CCC1
Show InChI InChI=1S/C21H19FN2O2/c22-18-9-3-8-16(11-18)20-19(24-21(25)26-20)17-10-15(12-23-13-17)7-2-6-14-4-1-5-14/h3,8-14,19-20H,1,4-6H2,(H,24,25)/t19-,20-/m1/s1
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n/an/an/an/a 1.70n/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
HEK293 (ZF) cells stably transfected with human mGluR5A (pIRES neo) and the rat glutamate-aspartate transporter (GLAST; pIRES puro) are grown in a mo...


US Patent US9688669 (2017)


BindingDB Entry DOI: 10.7270/Q25T3HN9
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5 (mGluR5)


(Homo sapiens (Human))
BDBM174092
PNG
(US9688669, Example 2)
Show SMILES CCSCC#Cc1cncc(c1)[C@H]1NC(=O)O[C@@H]1c1cccc(F)c1
Show InChI InChI=1S/C19H17FN2O2S/c1-2-25-8-4-5-13-9-15(12-21-11-13)17-18(24-19(23)22-17)14-6-3-7-16(20)10-14/h3,6-7,9-12,17-18H,2,8H2,1H3,(H,22,23)/t17-,18-/m1/s1
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n/an/an/an/a 2n/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
HEK293 (ZF) cells stably transfected with human mGluR5A (pIRES neo) and the rat glutamate-aspartate transporter (GLAST; pIRES puro) are grown in a mo...


US Patent US9688669 (2017)


BindingDB Entry DOI: 10.7270/Q25T3HN9
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5 (mGluR5)


(Homo sapiens (Human))
BDBM174100
PNG
(US9688669, Example 3)
Show SMILES CCCCC#Cc1cncc(c1)[C@H]1NC(=O)O[C@@H]1c1cccc(F)c1
Show InChI InChI=1S/C20H19FN2O2/c1-2-3-4-5-7-14-10-16(13-22-12-14)18-19(25-20(24)23-18)15-8-6-9-17(21)11-15/h6,8-13,18-19H,2-4H2,1H3,(H,23,24)/t18-,19-/m1/s1
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n/an/an/an/a 2.20n/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
HEK293 (ZF) cells stably transfected with human mGluR5A (pIRES neo) and the rat glutamate-aspartate transporter (GLAST; pIRES puro) are grown in a mo...


US Patent US9688669 (2017)


BindingDB Entry DOI: 10.7270/Q25T3HN9
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50156074
PNG
(1,2-bis(3-fluorobenzylidene)hydrazine | CHEMBL3718...)
Show SMILES Fc1cccc(\C=N\N=C\c2cccc(F)c2)c1
Show InChI InChI=1S/C14H10F2N2/c15-13-5-1-3-11(7-13)9-17-18-10-12-4-2-6-14(16)8-12/h1-10H/b17-9+,18-10+
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n/an/an/an/a 2.36n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Effective concentration against metabotropic glutamate receptor 5 of human transfected into CHO cells


J Med Chem 47: 5825-8 (2004)


Article DOI: 10.1021/jm049400d
BindingDB Entry DOI: 10.7270/Q2HQ3ZC5
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50437097
PNG
(CHEMBL2403659)
Show SMILES CN1CCc2nc(sc2C1=O)C#Cc1ccccc1
Show InChI InChI=1S/C15H12N2OS/c1-17-10-9-12-14(15(17)18)19-13(16-12)8-7-11-5-3-2-4-6-11/h2-6H,9-10H2,1H3
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n/an/an/an/a 2.40n/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr ...


Bioorg Med Chem Lett 23: 4037-43 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.070
BindingDB Entry DOI: 10.7270/Q24M95XN
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50437077
PNG
(CHEMBL2403690)
Show SMILES Fc1cccc(c1)C#Cc1nc2CCN(Cc2s1)C(=O)C1CC(F)(F)C1
Show InChI InChI=1S/C19H15F3N2OS/c20-14-3-1-2-12(8-14)4-5-17-23-15-6-7-24(11-16(15)26-17)18(25)13-9-19(21,22)10-13/h1-3,8,13H,6-7,9-11H2
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n/an/an/an/a 2.5n/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr ...


Bioorg Med Chem Lett 23: 4037-43 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.070
BindingDB Entry DOI: 10.7270/Q24M95XN
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50437089
PNG
(CHEMBL2403667)
Show SMILES O=C1N(Cc2nc(sc12)C#Cc1ccccc1)C1CCCC1
Show InChI InChI=1S/C18H16N2OS/c21-18-17-15(12-20(18)14-8-4-5-9-14)19-16(22-17)11-10-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-9,12H2
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n/an/an/an/a 2.5n/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr ...


Bioorg Med Chem Lett 23: 4037-43 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.070
BindingDB Entry DOI: 10.7270/Q24M95XN
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50169542
PNG
(CHEMBL3804846)
Show SMILES Fc1ccc(F)c(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#Cc1ccccc1
Show InChI InChI=1S/C24H27N7O2/c25-24-26-20(16-22-27-23(28-31(22)24)21-5-2-12-33-21)17-3-1-4-19(15-17)29-8-6-18(7-9-29)30-10-13-32-14-11-30/h1-5,12,15-16,18H,6-11,13-14H2,(H2,25,26)
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n/an/an/an/a 2.60n/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human mGlu5A receptor expressed in HEK293 cells coexpressing rat glutamate-aspartate transporter assessed as potent...


ACS Med Chem Lett 7: 289-93 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00450
BindingDB Entry DOI: 10.7270/Q28G8NMW
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5 (mGluR5)


(Homo sapiens (Human))
BDBM174125
PNG
(US9688669, Example 4)
Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CCC1CC1
Show InChI InChI=1S/C20H17FN2O2/c21-17-6-2-5-15(10-17)19-18(23-20(24)25-19)16-9-14(11-22-12-16)4-1-3-13-7-8-13/h2,5-6,9-13,18-19H,3,7-8H2,(H,23,24)/t18-,19-/m1/s1
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n/an/an/an/a 3.60n/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
HEK293 (ZF) cells stably transfected with human mGluR5A (pIRES neo) and the rat glutamate-aspartate transporter (GLAST; pIRES puro) are grown in a mo...


US Patent US9688669 (2017)


BindingDB Entry DOI: 10.7270/Q25T3HN9
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50437082
PNG
(CHEMBL2403684)
Show SMILES O=C(C1CC11CCC1)N1CCc2nc(sc2C1)C#Cc1ccccc1
Show InChI InChI=1S/C21H20N2OS/c24-20(16-13-21(16)10-4-11-21)23-12-9-17-18(14-23)25-19(22-17)8-7-15-5-2-1-3-6-15/h1-3,5-6,16H,4,9-14H2
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n/an/an/an/a 3.90n/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr ...


Bioorg Med Chem Lett 23: 4037-43 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.070
BindingDB Entry DOI: 10.7270/Q24M95XN
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5 (mGluR5)


(Homo sapiens (Human))
BDBM174127
PNG
(US9688669, Example 5)
Show SMILES CC(C)CCC#Cc1cncc(c1)[C@H]1NC(=O)O[C@@H]1c1cccc(F)c1
Show InChI InChI=1S/C21H21FN2O2/c1-14(2)6-3-4-7-15-10-17(13-23-12-15)19-20(26-21(25)24-19)16-8-5-9-18(22)11-16/h5,8-14,19-20H,3,6H2,1-2H3,(H,24,25)/t19-,20-/m1/s1
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n/an/an/an/a 4.70n/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
HEK293 (ZF) cells stably transfected with human mGluR5A (pIRES neo) and the rat glutamate-aspartate transporter (GLAST; pIRES puro) are grown in a mo...


US Patent US9688669 (2017)


BindingDB Entry DOI: 10.7270/Q25T3HN9
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50390028
PNG
(CHEMBL2069398)
Show SMILES Cc1cccc(c1)-c1noc(n1)C1CN(C(=O)C1)c1ccc(F)cc1
Show InChI InChI=1S/C19H16FN3O2/c1-12-3-2-4-13(9-12)18-21-19(25-22-18)14-10-17(24)23(11-14)16-7-5-15(20)6-8-16/h2-9,14H,10-11H2,1H3
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n/an/an/an/a 5.10n/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method


Bioorg Med Chem Lett 22: 5658-62 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.094
BindingDB Entry DOI: 10.7270/Q2348MF7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5 (mGluR5)


(Homo sapiens (Human))
BDBM174129
PNG
(US9688669, Example 6)
Show SMILES CCCC#Cc1cncc(c1)[C@H]1NC(=O)O[C@@H]1c1cccc(F)c1
Show InChI InChI=1S/C19H17FN2O2/c1-2-3-4-6-13-9-15(12-21-11-13)17-18(24-19(23)22-17)14-7-5-8-16(20)10-14/h5,7-12,17-18H,2-3H2,1H3,(H,22,23)/t17-,18-/m1/s1
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n/an/an/an/a 5.20n/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
HEK293 (ZF) cells stably transfected with human mGluR5A (pIRES neo) and the rat glutamate-aspartate transporter (GLAST; pIRES puro) are grown in a mo...


US Patent US9688669 (2017)


BindingDB Entry DOI: 10.7270/Q25T3HN9
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5 (mGluR5)


(Homo sapiens (Human))
BDBM174131
PNG
(US9688669, Example 7)
Show SMILES C[C@H](O)CCC#Cc1cncc(c1)[C@H]1NC(=O)O[C@@H]1c1cccc(F)c1
Show InChI InChI=1S/C20H19FN2O3/c1-13(24)5-2-3-6-14-9-16(12-22-11-14)18-19(26-20(25)23-18)15-7-4-8-17(21)10-15/h4,7-13,18-19,24H,2,5H2,1H3,(H,23,25)/t13-,18+,19+/m0/s1
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n/an/an/an/a 5.90n/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
HEK293 (ZF) cells stably transfected with human mGluR5A (pIRES neo) and the rat glutamate-aspartate transporter (GLAST; pIRES puro) are grown in a mo...


US Patent US9688669 (2017)


BindingDB Entry DOI: 10.7270/Q25T3HN9
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50337494
PNG
(5-(phenylethynyl)isoindoline-1,3-dione | CHEMBL168...)
Show SMILES O=C1NC(=O)c2cc(ccc12)C#Cc1ccccc1
Show InChI InChI=1S/C16H9NO2/c18-15-13-9-8-12(10-14(13)16(19)17-15)7-6-11-4-2-1-3-5-11/h1-5,8-10H,(H,17,18,19)
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n/an/an/an/a 5.90n/an/an/an/a



Vanderbilt Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation of mGlu5 receptor assessed as calcium mobilization


Bioorg Med Chem Lett 21: 1350-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.044
BindingDB Entry DOI: 10.7270/Q24B31MX
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50344396
PNG
(6-cyclopentyl-2-(phenylethynyl)-7,8-dihydro-1,6-na...)
Show SMILES O=C1N(CCc2nc(ccc12)C#Cc1ccccc1)C1CCCC1
Show InChI InChI=1S/C21H20N2O/c24-21-19-13-12-17(11-10-16-6-2-1-3-7-16)22-20(19)14-15-23(21)18-8-4-5-9-18/h1-3,6-7,12-13,18H,4-5,8-9,14-15H2
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n/an/an/an/a 5.90n/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as increase of L-glutamate-induced calcium mobilization by FLIPR as...


Bioorg Med Chem Lett 21: 3407-10 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.103
BindingDB Entry DOI: 10.7270/Q2HQ4075
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50169543
PNG
(CHEMBL3806078)
Show SMILES Fc1ccc(cc1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#Cc1cncc(F)c1
Show InChI InChI=1S/C25H30N8O2/c26-25-27-21(18-23-28-24(29-33(23)25)22-5-2-14-35-22)19-3-1-4-20(17-19)32-10-8-30(9-11-32)6-7-31-12-15-34-16-13-31/h1-5,14,17-18H,6-13,15-16H2,(H2,26,27)
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n/an/an/an/a 6n/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human mGlu5A receptor expressed in HEK293 cells coexpressing rat glutamate-aspartate transporter assessed as potent...


ACS Med Chem Lett 7: 289-93 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00450
BindingDB Entry DOI: 10.7270/Q28G8NMW
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50437143
PNG
(CHEMBL2403704)
Show SMILES O=C(N1CCCCC1)c1cnc(s1)C#Cc1ccccc1
Show InChI InChI=1S/C17H16N2OS/c20-17(19-11-5-2-6-12-19)15-13-18-16(21-15)10-9-14-7-3-1-4-8-14/h1,3-4,7-8,13H,2,5-6,11-12H2
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n/an/an/an/a 6.10n/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Positive allosteric modulation of mGlu5 receptor (unknown origin)


Bioorg Med Chem Lett 23: 4037-43 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.070
BindingDB Entry DOI: 10.7270/Q24M95XN
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5a (mGluR5)


(Homo sapiens (Human))
BDBM222718
PNG
(US9315498, 5)
Show SMILES CC1(C)CN(C(=O)O1)c1ccc(cn1)C#Cc1ccccc1
Show InChI InChI=1S/C18H16N2O2/c1-18(2)13-20(17(21)22-18)16-11-10-15(12-19-16)9-8-14-6-4-3-5-7-14/h3-7,10-12H,13H2,1-2H3
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HOFFMAN-LA ROCHE INC.

US Patent


Assay Description
A monoclonal HEK-293 cell line stably transfected with a cDNA encoding for the human mGlu5a receptor was generated; for the work with mGlu5 Positive ...


US Patent US9315498 (2016)


BindingDB Entry DOI: 10.7270/Q23T9G2X
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5a (mGluR5)


(Homo sapiens (Human))
BDBM222833
PNG
(US9315498, 124)
Show SMILES CN1C(=O)N(CC1(C)C)c1ncc(cn1)C#Cc1cc(F)ccc1F
Show InChI InChI=1S/C18H16F2N4O/c1-18(2)11-24(17(25)23(18)3)16-21-9-12(10-22-16)4-5-13-8-14(19)6-7-15(13)20/h6-10H,11H2,1-3H3
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n/an/an/an/a 7n/an/an/an/a



HOFFMAN-LA ROCHE INC.

US Patent


Assay Description
A monoclonal HEK-293 cell line stably transfected with a cDNA encoding for the human mGlu5a receptor was generated; for the work with mGlu5 Positive ...


US Patent US9315498 (2016)


BindingDB Entry DOI: 10.7270/Q23T9G2X
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50392432
PNG
(CHEMBL2151817)
Show SMILES C[C@@H](NC(=O)c1ccc(OCc2cccc(F)c2)nc1)C(C)(C)C
Show InChI InChI=1S/C19H23FN2O2/c1-13(19(2,3)4)22-18(23)15-8-9-17(21-11-15)24-12-14-6-5-7-16(20)10-14/h5-11,13H,12H2,1-4H3,(H,22,23)/t13-/m1/s1
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n/an/an/an/a 7.20n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization


Bioorg Med Chem Lett 22: 6481-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.043
BindingDB Entry DOI: 10.7270/Q2KD200S
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50392432
PNG
(CHEMBL2151817)
Show SMILES C[C@@H](NC(=O)c1ccc(OCc2cccc(F)c2)nc1)C(C)(C)C
Show InChI InChI=1S/C19H23FN2O2/c1-13(19(2,3)4)22-18(23)15-8-9-17(21-11-15)24-12-14-6-5-7-16(20)10-14/h5-11,13H,12H2,1-4H3,(H,22,23)/t13-/m1/s1
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n/an/an/an/a 7.24n/an/an/an/a



Vanderbilt University Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization


Bioorg Med Chem Lett 22: 6481-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.043
BindingDB Entry DOI: 10.7270/Q2KD200S
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50344398
PNG
(6-cyclopentyl-2-(m-tolylethynyl)-7,8-dihydro-1,6-n...)
Show SMILES Cc1cccc(c1)C#Cc1ccc2C(=O)N(CCc2n1)C1CCCC1
Show InChI InChI=1S/C22H22N2O/c1-16-5-4-6-17(15-16)9-10-18-11-12-20-21(23-18)13-14-24(22(20)25)19-7-2-3-8-19/h4-6,11-12,15,19H,2-3,7-8,13-14H2,1H3
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n/an/an/an/a 7.5n/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as increase of L-glutamate-induced calcium mobilization by FLIPR as...


Bioorg Med Chem Lett 21: 3407-10 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.103
BindingDB Entry DOI: 10.7270/Q2HQ4075
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM174258
PNG
(US9688669, Example 89)
Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1CCC1
Show InChI InChI=1S/C20H17FN2O2/c21-17-6-2-5-15(10-17)19-18(23-20(24)25-19)16-9-14(11-22-12-16)8-7-13-3-1-4-13/h2,5-6,9-13,18-19H,1,3-4H2,(H,23,24)/t18-,19-/m1/s1
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Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Positive allosteric modulation activity at human mGluR5A expressed in HEK293(ZF) cells co-expressing rat glutamate-aspartate transporter assessed as ...


Bioorg Med Chem Lett 26: 5871-5876 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.014
BindingDB Entry DOI: 10.7270/Q2SB47RG
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5 (mGluR5)


(Homo sapiens (Human))
BDBM174195
PNG
(US9688669, Example 51)
Show SMILES CCCCCC#Cc1cncc(c1)[C@H]1NC(=O)O[C@@H]1c1cccc(F)c1
Show InChI InChI=1S/C21H21FN2O2/c1-2-3-4-5-6-8-15-11-17(14-23-13-15)19-20(26-21(25)24-19)16-9-7-10-18(22)12-16/h7,9-14,19-20H,2-5H2,1H3,(H,24,25)/t19-,20-/m1/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
HEK293 (ZF) cells stably transfected with human mGluR5A (pIRES neo) and the rat glutamate-aspartate transporter (GLAST; pIRES puro) are grown in a mo...


US Patent US9688669 (2017)


BindingDB Entry DOI: 10.7270/Q25T3HN9
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5 (mGluR5)


(Homo sapiens (Human))
BDBM174258
PNG
(US9688669, Example 89)
Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CC1CCC1
Show InChI InChI=1S/C20H17FN2O2/c21-17-6-2-5-15(10-17)19-18(23-20(24)25-19)16-9-14(11-22-12-16)8-7-13-3-1-4-13/h2,5-6,9-13,18-19H,1,3-4H2,(H,23,24)/t18-,19-/m1/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
HEK293 (ZF) cells stably transfected with human mGluR5A (pIRES neo) and the rat glutamate-aspartate transporter (GLAST; pIRES puro) are grown in a mo...


US Patent US9688669 (2017)


BindingDB Entry DOI: 10.7270/Q25T3HN9
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50437142
PNG
(CHEMBL2403589)
Show SMILES Clc1cccc(c1)C(=O)N1CCc2nc(sc2C1)C#Cc1ccccc1
Show InChI InChI=1S/C21H15ClN2OS/c22-17-8-4-7-16(13-17)21(25)24-12-11-18-19(14-24)26-20(23-18)10-9-15-5-2-1-3-6-15/h1-8,13H,11-12,14H2
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n/an/an/an/a 8.70n/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr ...


Bioorg Med Chem Lett 23: 4037-43 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.070
BindingDB Entry DOI: 10.7270/Q24M95XN
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50390029
PNG
(CHEMBL2069397)
Show SMILES Fc1ccc(cc1)N1CC(CC1=O)c1nc(no1)-c1cccc(Cl)c1
Show InChI InChI=1S/C18H13ClFN3O2/c19-13-3-1-2-11(8-13)17-21-18(25-22-17)12-9-16(24)23(10-12)15-6-4-14(20)5-7-15/h1-8,12H,9-10H2
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n/an/an/an/a 8.80n/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method


Bioorg Med Chem Lett 22: 5658-62 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.094
BindingDB Entry DOI: 10.7270/Q2348MF7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5a (mGluR5)


(Homo sapiens (Human))
BDBM222719
PNG
(US9315498, 6)
Show SMILES CC1(C)CN(C(=O)O1)c1ccc(cn1)C#Cc1cccc(F)c1
Show InChI InChI=1S/C18H15FN2O2/c1-18(2)12-21(17(22)23-18)16-9-8-14(11-20-16)7-6-13-4-3-5-15(19)10-13/h3-5,8-11H,12H2,1-2H3
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HOFFMAN-LA ROCHE INC.

US Patent


Assay Description
A monoclonal HEK-293 cell line stably transfected with a cDNA encoding for the human mGlu5a receptor was generated; for the work with mGlu5 Positive ...


US Patent US9315498 (2016)


BindingDB Entry DOI: 10.7270/Q23T9G2X
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5 (mGluR5)


(Homo sapiens (Human))
BDBM174201
PNG
(US9688669, Example 52)
Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CCOCC(F)(F)F
Show InChI InChI=1S/C19H14F4N2O3/c20-15-5-1-4-13(8-15)17-16(25-18(26)28-17)14-7-12(9-24-10-14)3-2-6-27-11-19(21,22)23/h1,4-5,7-10,16-17H,6,11H2,(H,25,26)/t16-,17-/m1/s1
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n/an/an/an/a 9.30n/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
HEK293 (ZF) cells stably transfected with human mGluR5A (pIRES neo) and the rat glutamate-aspartate transporter (GLAST; pIRES puro) are grown in a mo...


US Patent US9688669 (2017)


BindingDB Entry DOI: 10.7270/Q25T3HN9
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50437083
PNG
(CHEMBL2403683)
Show SMILES CC1CC1C(=O)N1CCc2nc(sc2C1)C#Cc1ccccc1
Show InChI InChI=1S/C19H18N2OS/c1-13-11-15(13)19(22)21-10-9-16-17(12-21)23-18(20-16)8-7-14-5-3-2-4-6-14/h2-6,13,15H,9-12H2,1H3
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n/an/an/an/a 9.40n/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr ...


Bioorg Med Chem Lett 23: 4037-43 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.070
BindingDB Entry DOI: 10.7270/Q24M95XN
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50187644
PNG
(4-nitro-N-(1-(2-fluorophenyl)-3-phenyl-1H-pyrazol-...)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)Nc1cc(nn1-c1ccccc1F)-c1ccccc1
Show InChI InChI=1S/C22H15FN4O3/c23-18-8-4-5-9-20(18)26-21(14-19(25-26)15-6-2-1-3-7-15)24-22(28)16-10-12-17(13-11-16)27(29)30/h1-14H,(H,24,28)
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n/an/an/an/a 9.60n/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Activity at mGluR5 assessed as potentiation of glutamate-induced calcium flux in rat astrocytes


J Med Chem 49: 3332-44 (2006)


Article DOI: 10.1021/jm051252j
BindingDB Entry DOI: 10.7270/Q2PR7VK1
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50437141
PNG
(CHEMBL2403584)
Show SMILES O=C(N1CCCC1)N1CCc2nc(sc2C1)C#Cc1ccccc1
Show InChI InChI=1S/C19H19N3OS/c23-19(21-11-4-5-12-21)22-13-10-16-17(14-22)24-18(20-16)9-8-15-6-2-1-3-7-15/h1-3,6-7H,4-5,10-14H2
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n/an/an/an/a 9.80n/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr ...


Bioorg Med Chem Lett 23: 4037-43 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.070
BindingDB Entry DOI: 10.7270/Q24M95XN
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5a (mGluR5)


(Homo sapiens (Human))
BDBM198917
PNG
(US9221802, Ex. 3)
Show SMILES Fc1ccc(cc1)C#Cc1ccc(nc1)N1[C@@H]2CCC[C@@H]2COC1=O
Show InChI InChI=1S/C20H17FN2O2/c21-17-9-6-14(7-10-17)4-5-15-8-11-19(22-12-15)23-18-3-1-2-16(18)13-25-20(23)24/h6-12,16,18H,1-3,13H2/t16-,18-/m1/s1
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Hoffman-La Roche Inc.

US Patent


Assay Description
About 24 hrs before an experiment, 5x104 cells/well were seeded in poly-D-lysine coated, black/clear-bottomed 96-well plates. The cells were loaded...


US Patent US9221802 (2015)


BindingDB Entry DOI: 10.7270/Q2RF5SVJ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50337957
PNG
((4-hydroxypiperidin-1-yl)(4-(phenylethynyl)phenyl)...)
Show SMILES OC1CCN(CC1)C(=O)c1ccc(cc1)C#Cc1ccccc1
Show InChI InChI=1S/C20H19NO2/c22-19-12-14-21(15-13-19)20(23)18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-5,8-11,19,22H,12-15H2
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n/an/an/an/a 10n/an/an/an/a



Vanderbilt Medical Center

Curated by ChEMBL


Assay Description
Positive allosteric modulation of mGlu5 receptor assessed as calcium mobilization


Bioorg Med Chem Lett 21: 1350-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.044
BindingDB Entry DOI: 10.7270/Q24B31MX
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50156071
PNG
(3-Cyano-N-(2,5-diphenyl-2H-pyrazol-3-yl)-benzamide...)
Show SMILES O=C(Nc1cc(nn1-c1ccccc1)-c1ccccc1)c1cccc(c1)C#N
Show InChI InChI=1S/C23H16N4O/c24-16-17-8-7-11-19(14-17)23(28)25-22-15-21(18-9-3-1-4-10-18)26-27(22)20-12-5-2-6-13-20/h1-15H,(H,25,28)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Effective concentration against metabotropic glutamate receptor 5 of human transfected into CHO cells


J Med Chem 47: 5825-8 (2004)


Article DOI: 10.1021/jm049400d
BindingDB Entry DOI: 10.7270/Q2HQ3ZC5
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50156076
PNG
(CHEMBL191147 | N-(2,5-Diphenyl-2H-pyrazol-3-yl)-3,...)
Show SMILES Fc1ccc(cc1F)C(=O)Nc1cc(nn1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C22H15F2N3O/c23-18-12-11-16(13-19(18)24)22(28)25-21-14-20(15-7-3-1-4-8-15)26-27(21)17-9-5-2-6-10-17/h1-14H,(H,25,28)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Effective concentration against metabotropic glutamate receptor 5 of human transfected into CHO cells


J Med Chem 47: 5825-8 (2004)


Article DOI: 10.1021/jm049400d
BindingDB Entry DOI: 10.7270/Q2HQ3ZC5
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5a (mGluR5)


(Homo sapiens (Human))
BDBM198910
PNG
(US9221802, Ref. Ex. 72 | US9315498, 72)
Show SMILES CC1(C)CCN(C(=O)O1)c1ccc(cn1)C#Cc1ccccc1
Show InChI InChI=1S/C19H18N2O2/c1-19(2)12-13-21(18(22)23-19)17-11-10-16(14-20-17)9-8-15-6-4-3-5-7-15/h3-7,10-11,14H,12-13H2,1-2H3
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Hoffman-La Roche Inc.

US Patent


Assay Description
About 24 hrs before an experiment, 5x104 cells/well were seeded in poly-D-lysine coated, black/clear-bottomed 96-well plates. The cells were loaded...


US Patent US9221802 (2015)


BindingDB Entry DOI: 10.7270/Q2RF5SVJ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5a (mGluR5)


(Homo sapiens (Human))
BDBM198910
PNG
(US9221802, Ref. Ex. 72 | US9315498, 72)
Show SMILES CC1(C)CCN(C(=O)O1)c1ccc(cn1)C#Cc1ccccc1
Show InChI InChI=1S/C19H18N2O2/c1-19(2)12-13-21(18(22)23-19)17-11-10-16(14-20-17)9-8-15-6-4-3-5-7-15/h3-7,10-11,14H,12-13H2,1-2H3
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HOFFMAN-LA ROCHE INC.

US Patent


Assay Description
A monoclonal HEK-293 cell line stably transfected with a cDNA encoding for the human mGlu5a receptor was generated; for the work with mGlu5 Positive ...


US Patent US9315498 (2016)


BindingDB Entry DOI: 10.7270/Q23T9G2X
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5a (mGluR5)


(Homo sapiens (Human))
BDBM198916
PNG
(US9221802, Ex. 2)
Show SMILES Fc1cccc(c1)C#Cc1ccc(nc1)N1[C@@H]2CCC[C@@H]2COC1=O
Show InChI InChI=1S/C20H17FN2O2/c21-17-5-1-3-14(11-17)7-8-15-9-10-19(22-12-15)23-18-6-2-4-16(18)13-25-20(23)24/h1,3,5,9-12,16,18H,2,4,6,13H2/t16-,18-/m1/s1
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n/an/an/an/a 10n/an/an/an/a



Hoffman-La Roche Inc.

US Patent


Assay Description
About 24 hrs before an experiment, 5x104 cells/well were seeded in poly-D-lysine coated, black/clear-bottomed 96-well plates. The cells were loaded...


US Patent US9221802 (2015)


BindingDB Entry DOI: 10.7270/Q2RF5SVJ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50390029
PNG
(CHEMBL2069397)
Show SMILES Fc1ccc(cc1)N1CC(CC1=O)c1nc(no1)-c1cccc(Cl)c1
Show InChI InChI=1S/C18H13ClFN3O2/c19-13-3-1-2-11(8-13)17-21-18(25-22-17)12-9-16(24)23(10-12)15-6-4-14(20)5-7-15/h1-8,12H,9-10H2
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n/an/an/an/a 10.7n/an/an/an/a



Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method


Bioorg Med Chem Lett 22: 5658-62 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.094
BindingDB Entry DOI: 10.7270/Q2348MF7
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor


(Rattus norvegicus (Rat))
BDBM50187615
PNG
(4-nitro-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide ...)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)Nc1cc(nn1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C22H16N4O3/c27-22(17-11-13-19(14-12-17)26(28)29)23-21-15-20(16-7-3-1-4-8-16)24-25(21)18-9-5-2-6-10-18/h1-15H,(H,23,27)
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n/an/an/an/a 10.7n/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Activity at mGluR5 assessed as potentiation of glutamate-induced calcium flux in rat astrocytes


J Med Chem 49: 3332-44 (2006)


Article DOI: 10.1021/jm051252j
BindingDB Entry DOI: 10.7270/Q2PR7VK1
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5 (mGluR5)


(Homo sapiens (Human))
BDBM174231
PNG
(US9688669, Example 62)
Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#CCn1cccn1
Show InChI InChI=1S/C20H15FN4O2/c21-17-6-1-5-15(11-17)19-18(24-20(26)27-19)16-10-14(12-22-13-16)4-2-8-25-9-3-7-23-25/h1,3,5-7,9-13,18-19H,8H2,(H,24,26)/t18-,19-/m1/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
HEK293 (ZF) cells stably transfected with human mGluR5A (pIRES neo) and the rat glutamate-aspartate transporter (GLAST; pIRES puro) are grown in a mo...


US Patent US9688669 (2017)


BindingDB Entry DOI: 10.7270/Q25T3HN9
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50337494
PNG
(5-(phenylethynyl)isoindoline-1,3-dione | CHEMBL168...)
Show SMILES O=C1NC(=O)c2cc(ccc12)C#Cc1ccccc1
Show InChI InChI=1S/C16H9NO2/c18-15-13-9-8-12(10-14(13)16(19)17-15)7-6-11-4-2-1-3-5-11/h1-5,8-10H,(H,17,18,19)
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AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobiliza...


Bioorg Med Chem Lett 21: 1402-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.027
BindingDB Entry DOI: 10.7270/Q2Q81DC5
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50337495
PNG
(7-(phenylethynyl)-2H-pyrano[2,3-b]pyridin-4(3H)-on...)
Show SMILES O=C1CCOc2nc(ccc12)C#Cc1ccccc1
Show InChI InChI=1S/C16H11NO2/c18-15-10-11-19-16-14(15)9-8-13(17-16)7-6-12-4-2-1-3-5-12/h1-5,8-9H,10-11H2
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AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobiliza...


Bioorg Med Chem Lett 21: 1402-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.027
BindingDB Entry DOI: 10.7270/Q2Q81DC5
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5 (mGluR5)


(Homo sapiens (Human))
BDBM174133
PNG
(US9688669, Example 9)
Show SMILES CC(C)CC#Cc1cncc(c1)[C@H]1NC(=O)O[C@@H]1c1cccc(F)c1
Show InChI InChI=1S/C20H19FN2O2/c1-13(2)5-3-6-14-9-16(12-22-11-14)18-19(25-20(24)23-18)15-7-4-8-17(21)10-15/h4,7-13,18-19H,5H2,1-2H3,(H,23,24)/t18-,19-/m1/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
HEK293 (ZF) cells stably transfected with human mGluR5A (pIRES neo) and the rat glutamate-aspartate transporter (GLAST; pIRES puro) are grown in a mo...


US Patent US9688669 (2017)


BindingDB Entry DOI: 10.7270/Q25T3HN9
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50437140
PNG
(CHEMBL2403592)
Show SMILES FC(F)(F)c1cccc(c1)C(=O)N1CCc2nc(sc2C1)C#Cc1ccccc1
Show InChI InChI=1S/C22H15F3N2OS/c23-22(24,25)17-8-4-7-16(13-17)21(28)27-12-11-18-19(14-27)29-20(26-18)10-9-15-5-2-1-3-6-15/h1-8,13H,11-12,14H2
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Lundbeck Research USA, Inc.

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as potentiation of L-glutamate-induced activity after 1 hr ...


Bioorg Med Chem Lett 23: 4037-43 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.070
BindingDB Entry DOI: 10.7270/Q24M95XN
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5a (mGluR5)


(Homo sapiens (Human))
BDBM222828
PNG
(US9315498, 119)
Show SMILES CC1(C)CN(C(=O)C1)c1ncc(cn1)C#Cc1cccc(Cl)c1
Show InChI InChI=1S/C18H16ClN3O/c1-18(2)9-16(23)22(12-18)17-20-10-14(11-21-17)7-6-13-4-3-5-15(19)8-13/h3-5,8,10-11H,9,12H2,1-2H3
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HOFFMAN-LA ROCHE INC.

US Patent


Assay Description
A monoclonal HEK-293 cell line stably transfected with a cDNA encoding for the human mGlu5a receptor was generated; for the work with mGlu5 Positive ...


US Patent US9315498 (2016)


BindingDB Entry DOI: 10.7270/Q23T9G2X
More data for this
Ligand-Target Pair
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