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Compile Data Set for Download or QSAR

Found 352 hits with Last Name = 'rueher' and Initial = 'd'   
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 5a (mGluR5)


(Homo sapiens (Human))
BDBM224627
PNG
(US9328070, 2)
Show SMILES CN(C(=O)c1ccc(cn1)C#Cc1cccc(Cl)c1)C(C)(C)C
Show InChI InChI=1S/C19H19ClN2O/c1-19(2,3)22(4)18(23)17-11-10-15(13-21-17)9-8-14-6-5-7-16(20)12-14/h5-7,10-13H,1-4H3
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15n/an/an/an/an/an/a7.4n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For binding experiments, cDNA encoding human mGlu 5a receptor was transiently transfected into EBNA cells using a procedure described by Schlaeger an...


US Patent US9328070 (2016)


BindingDB Entry DOI: 10.7270/Q27943JT
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM143695
PNG
(US9682959, 3 | US9751856, 3)
Show SMILES CN1C(=O)C(C)(C)N=C1c1ccc(cn1)C#Cc1cccc(Cl)c1 |c:7|
Show InChI InChI=1S/C19H16ClN3O/c1-19(2)18(24)23(3)17(22-19)16-10-9-14(12-21-16)8-7-13-5-4-6-15(20)11-13/h4-6,9-12H,1-3H3
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16n/an/an/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent




US Patent US9751856 (2017)


BindingDB Entry DOI: 10.7270/Q2G162ZZ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM143695
PNG
(US9682959, 3 | US9751856, 3)
Show SMILES CN1C(=O)C(C)(C)N=C1c1ccc(cn1)C#Cc1cccc(Cl)c1 |c:7|
Show InChI InChI=1S/C19H16ClN3O/c1-19(2)18(24)23(3)17(22-19)16-10-9-14(12-21-16)8-7-13-5-4-6-15(20)11-13/h4-6,9-12H,1-3H3
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16n/an/an/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
cDNA encoding rat mGlu 5a receptor was transiently transfected into EBNA cells using a procedure described by E.-J. Schlaeger and K. Christensen (Cyt...


US Patent US9682959 (2017)


BindingDB Entry DOI: 10.7270/Q2TQ5ZPR
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071369
PNG
(CHEMBL3410220)
Show SMILES Cc1nc(cn1-c1cccc(F)c1)C#Cc1ccnc(C)c1
Show InChI InChI=1S/C18H14FN3/c1-13-10-15(8-9-20-13)6-7-17-12-22(14(2)21-17)18-5-3-4-16(19)11-18/h3-5,8-12H,1-2H3
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17n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM143693
PNG
(US9682959, 1 | US9751856, 1)
Show SMILES CN1C(=O)C(C)(C)N=C1c1ccc(cn1)C#Cc1cccc(F)c1 |c:7|
Show InChI InChI=1S/C19H16FN3O/c1-19(2)18(24)23(3)17(22-19)16-10-9-14(12-21-16)8-7-13-5-4-6-15(20)11-13/h4-6,9-12H,1-3H3
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18n/an/an/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent




US Patent US9751856 (2017)


BindingDB Entry DOI: 10.7270/Q2G162ZZ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071328
PNG
(CHEMBL3410213)
Show SMILES Cc1cc(ccn1)C#Cc1ncn-2c1COc1ccccc-21
Show InChI InChI=1S/C18H13N3O/c1-13-10-14(8-9-19-13)6-7-15-17-11-22-18-5-3-2-4-16(18)21(17)12-20-15/h2-5,8-10,12H,11H2,1H3
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18n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM143693
PNG
(US9682959, 1 | US9751856, 1)
Show SMILES CN1C(=O)C(C)(C)N=C1c1ccc(cn1)C#Cc1cccc(F)c1 |c:7|
Show InChI InChI=1S/C19H16FN3O/c1-19(2)18(24)23(3)17(22-19)16-10-9-14(12-21-16)8-7-13-5-4-6-15(20)11-13/h4-6,9-12H,1-3H3
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18n/an/an/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
cDNA encoding rat mGlu 5a receptor was transiently transfected into EBNA cells using a procedure described by E.-J. Schlaeger and K. Christensen (Cyt...


US Patent US9682959 (2017)


BindingDB Entry DOI: 10.7270/Q2TQ5ZPR
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5a (mGluR5)


(Homo sapiens (Human))
BDBM199988
PNG
(US9227959, 2)
Show SMILES Clc1cccc(c1)C#Cc1ccc(nc1)C(=O)N1CCOCC1
Show InChI InChI=1S/C18H15ClN2O2/c19-16-3-1-2-14(12-16)4-5-15-6-7-17(20-13-15)18(22)21-8-10-23-11-9-21/h1-3,6-7,12-13H,8-11H2
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19n/an/an/an/an/an/a7.4n/a



Hoffman-La Roche Inc.

US Patent


Assay Description
For binding experiments, cDNA encoding human mGlu 5a receptor was transiently transfected into EBNA cells using a procedure described by Schlaeger ...


US Patent US9227959 (2016)


BindingDB Entry DOI: 10.7270/Q25D8QNJ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071375
PNG
(CHEMBL3410223)
Show SMILES Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C19H13ClF3N3O/c1-12-17(8-3-14-9-10-24-18(20)11-14)25-13(2)26(12)15-4-6-16(7-5-15)27-19(21,22)23/h4-7,9-11H,1-2H3
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20n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071372
PNG
(CHEMBL1946770)
Show SMILES Cc1nc(cn1-c1ccc(F)cc1)C#Cc1ccnc(C)c1
Show InChI InChI=1S/C18H14FN3/c1-13-11-15(9-10-20-13)3-6-17-12-22(14(2)21-17)18-7-4-16(19)5-8-18/h4-5,7-12H,1-2H3
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22n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5a (mGluR5)


(Homo sapiens (Human))
BDBM199989
PNG
(US9227959, 3)
Show SMILES CC1(C)COCCN1C(=O)c1ccc(cn1)C#Cc1cccc(Cl)c1
Show InChI InChI=1S/C20H19ClN2O2/c1-20(2)14-25-11-10-23(20)19(24)18-9-8-16(13-22-18)7-6-15-4-3-5-17(21)12-15/h3-5,8-9,12-13H,10-11,14H2,1-2H3
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23n/an/an/an/an/an/a7.4n/a



Hoffman-La Roche Inc.

US Patent


Assay Description
For binding experiments, cDNA encoding human mGlu 5a receptor was transiently transfected into EBNA cells using a procedure described by Schlaeger ...


US Patent US9227959 (2016)


BindingDB Entry DOI: 10.7270/Q25D8QNJ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5a (mGluR5)


(Homo sapiens (Human))
BDBM234211
PNG
(US9359301, 2)
Show SMILES CCN(C(=O)c1ccc(cn1)C#Cc1cccc(Cl)c1)C(C)(C)C
Show InChI InChI=1S/C20H21ClN2O/c1-5-23(20(2,3)4)19(24)18-12-11-16(14-22-18)10-9-15-7-6-8-17(21)13-15/h6-8,11-14H,5H2,1-4H3
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24n/an/an/an/an/an/a7.4n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For binding experiments, cDNA encoding human mGlu 5a receptor was transiently transfected into EBNA cells using a procedure described by Schlaeger an...


US Patent US9359301 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99ND
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5a (mGluR5)


(Homo sapiens (Human))
BDBM224626
PNG
(US9328070, 1)
Show SMILES CN(C(=O)c1ccc(cn1)C#Cc1ccnc(Cl)c1)C(C)(C)C
Show InChI InChI=1S/C18H18ClN3O/c1-18(2,3)22(4)17(23)15-8-7-14(12-21-15)6-5-13-9-10-20-16(19)11-13/h7-12H,1-4H3
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28n/an/an/an/an/an/a7.4n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For binding experiments, cDNA encoding human mGlu 5a receptor was transiently transfected into EBNA cells using a procedure described by Schlaeger an...


US Patent US9328070 (2016)


BindingDB Entry DOI: 10.7270/Q27943JT
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071333
PNG
(CHEMBL3410215)
Show SMILES Cc1nc(cn1-c1ccccc1)C#Cc1ccnc(C)c1
Show InChI InChI=1S/C18H15N3/c1-14-12-16(10-11-19-14)8-9-17-13-21(15(2)20-17)18-6-4-3-5-7-18/h3-7,10-13H,1-2H3
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28n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071332
PNG
(CHEMBL3410214)
Show SMILES Cc1nc(C#Cc2ccccc2)c2COc3ccccc3-n12
Show InChI InChI=1S/C19H14N2O/c1-14-20-16(12-11-15-7-3-2-4-8-15)18-13-22-19-10-6-5-9-17(19)21(14)18/h2-10H,13H2,1H3
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29n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5a (mGluR5)


(Homo sapiens (Human))
BDBM224623
PNG
(US9328070, Reference compound 1 | US9359301, Refer...)
Show SMILES CN(C(=O)c1ccc(cn1)C#Cc1cccc(F)c1)C(C)(C)C
Show InChI InChI=1S/C19H19FN2O/c1-19(2,3)22(4)18(23)17-11-10-15(13-21-17)9-8-14-6-5-7-16(20)12-14/h5-7,10-13H,1-4H3
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29n/an/an/an/an/an/a7.4n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For binding experiments, cDNA encoding human mGlu 5a receptor was transiently transfected into EBNA cells using a procedure described by Schlaeger an...


US Patent US9328070 (2016)


BindingDB Entry DOI: 10.7270/Q27943JT
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5a (mGluR5)


(Homo sapiens (Human))
BDBM224623
PNG
(US9328070, Reference compound 1 | US9359301, Refer...)
Show SMILES CN(C(=O)c1ccc(cn1)C#Cc1cccc(F)c1)C(C)(C)C
Show InChI InChI=1S/C19H19FN2O/c1-19(2,3)22(4)18(23)17-11-10-15(13-21-17)9-8-14-6-5-7-16(20)12-14/h5-7,10-13H,1-4H3
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29n/an/an/an/an/an/a7.4n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For binding experiments, cDNA encoding human mGlu 5a receptor was transiently transfected into EBNA cells using a procedure described by Schlaeger an...


US Patent US9359301 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99ND
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071371
PNG
(CHEMBL3410221)
Show SMILES Cc1nc(cn1-c1ccc(F)cc1F)C#Cc1ccnc(C)c1
Show InChI InChI=1S/C18H13F2N3/c1-12-9-14(7-8-21-12)3-5-16-11-23(13(2)22-16)18-6-4-15(19)10-17(18)20/h4,6-11H,1-2H3
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32n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071376
PNG
(CHEMBL3410224)
Show SMILES Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(F)cc1F |(1.89,3.88,;2.81,3.06,;4.31,3.38,;5.09,2.05,;6.62,1.89,;8.15,1.73,;9.68,1.58,;10.31,.17,;11.84,.01,;12.74,1.26,;12.12,2.66,;12.84,3.66,;10.58,2.82,;4.06,.91,;4.31,-.3,;2.67,1.54,;1.33,.77,;,1.54,;-1.33,.77,;-1.33,-.77,;-2.4,-1.39,;,-1.54,;1.33,-.77,;2.4,-1.39,)|
Show InChI InChI=1S/C18H12ClF2N3/c1-11-16(5-3-13-7-8-22-18(19)9-13)23-12(2)24(11)17-6-4-14(20)10-15(17)21/h4,6-10H,1-2H3
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33n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071374
PNG
(BASIMGLURANT | Basimglurant | RG-7090 | RO-4917523)
Show SMILES Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(F)cc1
Show InChI InChI=1S/C18H13ClFN3/c1-12-17(8-3-14-9-10-21-18(19)11-14)22-13(2)23(12)16-6-4-15(20)5-7-16/h4-7,9-11H,1-2H3
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36n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM143694
PNG
(US9682959, 2 | US9751856, 2)
Show SMILES CN1C(=O)C(C)(C)N=C1c1ccc(cn1)C#Cc1ccccc1 |c:7|
Show InChI InChI=1S/C19H17N3O/c1-19(2)18(23)22(3)17(21-19)16-12-11-15(13-20-16)10-9-14-7-5-4-6-8-14/h4-8,11-13H,1-3H3
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38n/an/an/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent




US Patent US9751856 (2017)


BindingDB Entry DOI: 10.7270/Q2G162ZZ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM143694
PNG
(US9682959, 2 | US9751856, 2)
Show SMILES CN1C(=O)C(C)(C)N=C1c1ccc(cn1)C#Cc1ccccc1 |c:7|
Show InChI InChI=1S/C19H17N3O/c1-19(2)18(23)22(3)17(21-19)16-12-11-15(13-20-16)10-9-14-7-5-4-6-8-14/h4-8,11-13H,1-3H3
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38n/an/an/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
cDNA encoding rat mGlu 5a receptor was transiently transfected into EBNA cells using a procedure described by E.-J. Schlaeger and K. Christensen (Cyt...


US Patent US9682959 (2017)


BindingDB Entry DOI: 10.7270/Q2TQ5ZPR
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5a (mGluR5)


(Homo sapiens (Human))
BDBM234210
PNG
(US9359301, 1)
Show SMILES CCN(C(=O)c1ccc(cn1)C#Cc1cccc(F)c1)C(C)(C)C
Show InChI InChI=1S/C20H21FN2O/c1-5-23(20(2,3)4)19(24)18-12-11-16(14-22-18)10-9-15-7-6-8-17(21)13-15/h6-8,11-14H,5H2,1-4H3
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42n/an/an/an/an/an/a7.4n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For binding experiments, cDNA encoding human mGlu 5a receptor was transiently transfected into EBNA cells using a procedure described by Schlaeger an...


US Patent US9359301 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99ND
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5a (mGluR5)


(Homo sapiens (Human))
BDBM224624
PNG
(US9328070, Reference compound 2)
Show SMILES CN(C(=O)c1ccc(cn1)C#Cc1cncc(Cl)c1)C(C)(C)C
Show InChI InChI=1S/C18H18ClN3O/c1-18(2,3)22(4)17(23)16-8-7-13(11-21-16)5-6-14-9-15(19)12-20-10-14/h7-12H,1-4H3
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42n/an/an/an/an/an/a7.4n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For binding experiments, cDNA encoding human mGlu 5a receptor was transiently transfected into EBNA cells using a procedure described by Schlaeger an...


US Patent US9328070 (2016)


BindingDB Entry DOI: 10.7270/Q27943JT
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5a (mGluR5)


(Homo sapiens (Human))
BDBM234213
PNG
(US9359301, 4)
Show SMILES CCN(C(=O)c1ncc(cn1)C#Cc1cccc(Cl)c1)C(C)(C)C
Show InChI InChI=1S/C19H20ClN3O/c1-5-23(19(2,3)4)18(24)17-21-12-15(13-22-17)10-9-14-7-6-8-16(20)11-14/h6-8,11-13H,5H2,1-4H3
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46n/an/an/an/an/an/a7.4n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For binding experiments, cDNA encoding human mGlu 5a receptor was transiently transfected into EBNA cells using a procedure described by Schlaeger an...


US Patent US9359301 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99ND
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5a (mGluR5)


(Homo sapiens (Human))
BDBM234209
PNG
(US9359301, Reference compound 2)
Show SMILES CN(C(=O)c1ncc(cn1)C#Cc1cccc(F)c1)C(C)(C)C
Show InChI InChI=1S/C18H18FN3O/c1-18(2,3)22(4)17(23)16-20-11-14(12-21-16)9-8-13-6-5-7-15(19)10-13/h5-7,10-12H,1-4H3
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51n/an/an/an/an/an/a7.4n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For binding experiments, cDNA encoding human mGlu 5a receptor was transiently transfected into EBNA cells using a procedure described by Schlaeger an...


US Patent US9359301 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99ND
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5a (mGluR5)


(Homo sapiens (Human))
BDBM224625
PNG
(US9328070, Reference compound 3)
Show SMILES CC(C)(NC(=O)c1ccc(cn1)C#Cc1ccnc(Cl)c1)C(F)(F)F
Show InChI InChI=1S/C17H13ClF3N3O/c1-16(2,17(19,20)21)24-15(25)13-6-5-12(10-23-13)4-3-11-7-8-22-14(18)9-11/h5-10H,1-2H3,(H,24,25)
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58n/an/an/an/an/an/a7.4n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For binding experiments, cDNA encoding human mGlu 5a receptor was transiently transfected into EBNA cells using a procedure described by Schlaeger an...


US Patent US9328070 (2016)


BindingDB Entry DOI: 10.7270/Q27943JT
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5a (mGluR5)


(Homo sapiens (Human))
BDBM199990
PNG
(US9227959, 4)
Show SMILES CC1(C)COCCN1C(=O)c1ncc(cn1)C#Cc1cccc(Cl)c1
Show InChI InChI=1S/C19H18ClN3O2/c1-19(2)13-25-9-8-23(19)18(24)17-21-11-15(12-22-17)7-6-14-4-3-5-16(20)10-14/h3-5,10-12H,8-9,13H2,1-2H3
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67n/an/an/an/an/an/a7.4n/a



Hoffman-La Roche Inc.

US Patent


Assay Description
For binding experiments, cDNA encoding human mGlu 5a receptor was transiently transfected into EBNA cells using a procedure described by Schlaeger ...


US Patent US9227959 (2016)


BindingDB Entry DOI: 10.7270/Q25D8QNJ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071324
PNG
(CHEMBL3410207)
Show SMILES C1Oc2ccccc2-n2cnc(C#Cc3ccccc3)c12
Show InChI InChI=1S/C18H12N2O/c1-2-6-14(7-3-1)10-11-15-17-12-21-18-9-5-4-8-16(18)20(17)13-19-15/h1-9,13H,12H2
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69n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071322
PNG
(CHEMBL3410209)
Show SMILES Cc1cccc(c1)C#Cc1ncn-2c1COc1ccccc-21
Show InChI InChI=1S/C19H14N2O/c1-14-5-4-6-15(11-14)9-10-16-18-12-22-19-8-3-2-7-17(19)21(18)13-20-16/h2-8,11,13H,12H2,1H3
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72n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5a (mGluR5)


(Homo sapiens (Human))
BDBM199987
PNG
(US9227959, 1)
Show SMILES CC1(C)COCCN1C(=O)c1ccc(cn1)C#Cc1cccc(F)c1
Show InChI InChI=1S/C20H19FN2O2/c1-20(2)14-25-11-10-23(20)19(24)18-9-8-16(13-22-18)7-6-15-4-3-5-17(21)12-15/h3-5,8-9,12-13H,10-11,14H2,1-2H3
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72n/an/an/an/an/an/a7.4n/a



Hoffman-La Roche Inc.

US Patent


Assay Description
For binding experiments, cDNA encoding human mGlu 5a receptor was transiently transfected into EBNA cells using a procedure described by Schlaeger ...


US Patent US9227959 (2016)


BindingDB Entry DOI: 10.7270/Q25D8QNJ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM143697
PNG
(US9682959, 4 | US9751856, 4)
Show SMILES CN1C(=O)C(C)(C)N=C1c1ncc(cn1)C#Cc1cccc(Cl)c1 |c:7|
Show InChI InChI=1S/C18H15ClN4O/c1-18(2)17(24)23(3)16(22-18)15-20-10-13(11-21-15)8-7-12-5-4-6-14(19)9-12/h4-6,9-11H,1-3H3
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80n/an/an/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent




US Patent US9751856 (2017)


BindingDB Entry DOI: 10.7270/Q2G162ZZ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM143697
PNG
(US9682959, 4 | US9751856, 4)
Show SMILES CN1C(=O)C(C)(C)N=C1c1ncc(cn1)C#Cc1cccc(Cl)c1 |c:7|
Show InChI InChI=1S/C18H15ClN4O/c1-18(2)17(24)23(3)16(22-18)15-20-10-13(11-21-15)8-7-12-5-4-6-14(19)9-12/h4-6,9-11H,1-3H3
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80n/an/an/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
cDNA encoding rat mGlu 5a receptor was transiently transfected into EBNA cells using a procedure described by E.-J. Schlaeger and K. Christensen (Cyt...


US Patent US9682959 (2017)


BindingDB Entry DOI: 10.7270/Q2TQ5ZPR
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071335
PNG
(CHEMBL3410217)
Show SMILES Cc1nc(cn1-c1ccc(cc1)C#N)C#Cc1ccnc(C)c1
Show InChI InChI=1S/C19H14N4/c1-14-11-16(9-10-21-14)3-6-18-13-23(15(2)22-18)19-7-4-17(12-20)5-8-19/h4-5,7-11,13H,1-2H3
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83n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071334
PNG
(CHEMBL3410216)
Show SMILES Cc1nc(cn1-c1cccc(c1)C#N)C#Cc1ccnc(C)c1
Show InChI InChI=1S/C19H14N4/c1-14-10-16(8-9-21-14)6-7-18-13-23(15(2)22-18)19-5-3-4-17(11-19)12-20/h3-5,8-11,13H,1-2H3
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90n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5a (mGluR5)


(Homo sapiens (Human))
BDBM234212
PNG
(US9359301, 3)
Show SMILES CCN(C(=O)c1ncc(cn1)C#Cc1cccc(F)c1)C(C)(C)C
Show InChI InChI=1S/C19H20FN3O/c1-5-23(19(2,3)4)18(24)17-21-12-15(13-22-17)10-9-14-7-6-8-16(20)11-14/h6-8,11-13H,5H2,1-4H3
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94n/an/an/an/an/an/a7.4n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For binding experiments, cDNA encoding human mGlu 5a receptor was transiently transfected into EBNA cells using a procedure described by Schlaeger an...


US Patent US9359301 (2016)


BindingDB Entry DOI: 10.7270/Q2KK99ND
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5a (mGluR5)


(Homo sapiens (Human))
BDBM199985
PNG
(US9227959, Reference Compound 1, Ex. 35)
Show SMILES CC1(C)CN(CCO1)C(=O)c1ccc(cn1)C#Cc1cccc(F)c1
Show InChI InChI=1S/C20H19FN2O2/c1-20(2)14-23(10-11-25-20)19(24)18-9-8-16(13-22-18)7-6-15-4-3-5-17(21)12-15/h3-5,8-9,12-13H,10-11,14H2,1-2H3
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201n/an/an/an/an/an/a7.4n/a



Hoffman-La Roche Inc.

US Patent


Assay Description
For binding experiments, cDNA encoding human mGlu 5a receptor was transiently transfected into EBNA cells using a procedure described by Schlaeger ...


US Patent US9227959 (2016)


BindingDB Entry DOI: 10.7270/Q25D8QNJ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071326
PNG
(CHEMBL3410211)
Show SMILES Cc1cccc(n1)C#Cc1ncn-2c1COc1ccccc-21
Show InChI InChI=1S/C18H13N3O/c1-13-5-4-6-14(20-13)9-10-15-17-11-22-18-8-3-2-7-16(18)21(17)12-19-15/h2-8,12H,11H2,1H3
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213n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071367
PNG
(CHEMBL3410218)
Show SMILES Cc1nc(cn1-c1cccc(c1)S(C)(=O)=O)C#Cc1ccnc(C)c1
Show InChI InChI=1S/C19H17N3O2S/c1-14-11-16(9-10-20-14)7-8-17-13-22(15(2)21-17)18-5-4-6-19(12-18)25(3,23)24/h4-6,9-13H,1-3H3
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252n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071327
PNG
(CHEMBL3410212)
Show SMILES C1Oc2ccccc2-n2cnc(C#Cc3cccnc3)c12
Show InChI InChI=1S/C17H11N3O/c1-2-6-17-15(5-1)20-12-19-14(16(20)11-21-17)8-7-13-4-3-9-18-10-13/h1-6,9-10,12H,11H2
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255n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM143699
PNG
(US9682959, 6 | US9751856, 6)
Show SMILES CN1C(=O)C(C)(C)N=C1c1ncc(cn1)C#Cc1cccc(F)c1 |c:7|
Show InChI InChI=1S/C18H15FN4O/c1-18(2)17(24)23(3)16(22-18)15-20-10-13(11-21-15)8-7-12-5-4-6-14(19)9-12/h4-6,9-11H,1-3H3
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280n/an/an/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent




US Patent US9751856 (2017)


BindingDB Entry DOI: 10.7270/Q2G162ZZ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM143699
PNG
(US9682959, 6 | US9751856, 6)
Show SMILES CN1C(=O)C(C)(C)N=C1c1ncc(cn1)C#Cc1cccc(F)c1 |c:7|
Show InChI InChI=1S/C18H15FN4O/c1-18(2)17(24)23(3)16(22-18)15-20-10-13(11-21-15)8-7-12-5-4-6-14(19)9-12/h4-6,9-11H,1-3H3
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280n/an/an/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
cDNA encoding rat mGlu 5a receptor was transiently transfected into EBNA cells using a procedure described by E.-J. Schlaeger and K. Christensen (Cyt...


US Patent US9682959 (2017)


BindingDB Entry DOI: 10.7270/Q2TQ5ZPR
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM143698
PNG
(US9682959, 5 | US9751856, 5)
Show SMILES CN1C(=O)C(C)(C)N=C1c1ncc(cn1)C#Cc1ccccc1 |c:7|
Show InChI InChI=1S/C18H16N4O/c1-18(2)17(23)22(3)16(21-18)15-19-11-14(12-20-15)10-9-13-7-5-4-6-8-13/h4-8,11-12H,1-3H3
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281n/an/an/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
cDNA encoding rat mGlu 5a receptor was transiently transfected into EBNA cells using a procedure described by E.-J. Schlaeger and K. Christensen (Cyt...


US Patent US9682959 (2017)


BindingDB Entry DOI: 10.7270/Q2TQ5ZPR
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Rattus norvegicus (Rat))
BDBM143698
PNG
(US9682959, 5 | US9751856, 5)
Show SMILES CN1C(=O)C(C)(C)N=C1c1ncc(cn1)C#Cc1ccccc1 |c:7|
Show InChI InChI=1S/C18H16N4O/c1-18(2)17(23)22(3)16(21-18)15-19-11-14(12-20-15)10-9-13-7-5-4-6-8-13/h4-8,11-12H,1-3H3
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281n/an/an/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent




US Patent US9751856 (2017)


BindingDB Entry DOI: 10.7270/Q2G162ZZ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5a (mGluR5)


(Homo sapiens (Human))
BDBM199986
PNG
(US9227959, Reference Compound 2, Ex. 46)
Show SMILES CC1(C)CCCN(C1)C(=O)c1ncc(cn1)C#Cc1ccccc1
Show InChI InChI=1S/C20H21N3O/c1-20(2)11-6-12-23(15-20)19(24)18-21-13-17(14-22-18)10-9-16-7-4-3-5-8-16/h3-5,7-8,13-14H,6,11-12,15H2,1-2H3
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315n/an/an/an/an/an/a7.4n/a



Hoffman-La Roche Inc.

US Patent


Assay Description
For binding experiments, cDNA encoding human mGlu 5a receptor was transiently transfected into EBNA cells using a procedure described by Schlaeger ...


US Patent US9227959 (2016)


BindingDB Entry DOI: 10.7270/Q25D8QNJ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071377
PNG
(CHEMBL3407528)
Show SMILES CN1Cc2c(ncn2-c2ccc(F)cc2C1=O)C#Cc1ccccc1
Show InChI InChI=1S/C20H14FN3O/c1-23-12-19-17(9-7-14-5-3-2-4-6-14)22-13-24(19)18-10-8-15(21)11-16(18)20(23)25/h2-6,8,10-11,13H,12H2,1H3
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368n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071378
PNG
(CHEMBL3410225)
Show SMILES Fc1ccc-2c(c1)-c1ncnn1Cc1c(ncn-21)C#Cc1ccccc1
Show InChI InChI=1S/C20H12FN5/c21-15-7-9-18-16(10-15)20-22-12-24-26(20)11-19-17(23-13-25(18)19)8-6-14-4-2-1-3-5-14/h1-5,7,9-10,12-13H,11H2
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MMDB

KEGG

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559n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071368
PNG
(CHEMBL3410219)
Show SMILES Cc1nc(cn1-c1ccc(cc1)S(C)(=O)=O)C#Cc1ccnc(C)c1
Show InChI InChI=1S/C19H17N3O2S/c1-14-12-16(10-11-20-14)4-5-17-13-22(15(2)21-17)18-6-8-19(9-7-18)25(3,23)24/h6-13H,1-3H3
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KEGG

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567n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071373
PNG
(CHEMBL3410222)
Show SMILES CN1Cc2c(ncn2-c2cccc(Cl)c2C1=O)C#Cc1ccccc1
Show InChI InChI=1S/C20H14ClN3O/c1-23-12-18-16(11-10-14-6-3-2-4-7-14)22-13-24(18)17-9-5-8-15(21)19(17)20(23)25/h2-9,13H,12H2,1H3
PDB
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KEGG

UniProtKB/SwissProt

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DrugBank
antibodypedia
GoogleScholar
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1.44E+3n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50071323
PNG
(CHEMBL3410208)
Show SMILES Cc1ccccc1C#Cc1ncn-2c1COc1ccccc-21
Show InChI InChI=1S/C19H14N2O/c1-14-6-2-3-7-15(14)10-11-16-18-12-22-19-9-5-4-8-17(19)21(18)13-20-16/h2-9,13H,12H2,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.77E+3n/an/an/an/an/an/an/an/a



Roche Pharmaceutical Research and Early Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK293 cells by competition binding assay


J Med Chem 58: 1358-71 (2015)


Article DOI: 10.1021/jm501642c
BindingDB Entry DOI: 10.7270/Q2J96825
More data for this
Ligand-Target Pair
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