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Compile Data Set for Download or QSAR

Found 74 hits with Last Name = 'errey' and Initial = 'jc'   
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))
BDBM50113476
PNG
(CHEMBL3603923 | US10246432, Example 17)
Show SMILES Fc1ccc(nc1)-c1cc(ncn1)-c1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C16H8ClFN4/c17-12-4-10(7-19)3-11(5-12)15-6-16(22-9-21-15)14-2-1-13(18)8-20-14/h1-6,8-9H
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0.501n/an/an/an/an/an/an/an/a



Heptares Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis


J Med Chem 58: 6653-64 (2015)


BindingDB Entry DOI: 10.7270/Q2H70HMZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113468
PNG
(CHEMBL3603915 | US10246432, Example 15)
Show SMILES Fc1c(Cl)cc(cc1-c1cc(ncn1)-n1cccn1)C#N
Show InChI InChI=1S/C14H7ClFN5/c15-11-5-9(7-17)4-10(14(11)16)12-6-13(19-8-18-12)21-3-1-2-20-21/h1-6,8H
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0.501n/an/an/an/an/an/an/an/a



Heptares Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis


J Med Chem 58: 6653-64 (2015)


BindingDB Entry DOI: 10.7270/Q2H70HMZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113477
PNG
(CHEMBL3603924 | US10246432, Example 3)
Show SMILES Clc1cc(cc(c1)-c1cc(ncn1)-c1ccc(cn1)C#N)C#N
Show InChI InChI=1S/C17H8ClN5/c18-14-4-12(8-20)3-13(5-14)16-6-17(23-10-22-16)15-2-1-11(7-19)9-21-15/h1-6,9-10H
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0.631n/an/an/an/an/an/an/an/a



Heptares Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis


J Med Chem 58: 6653-64 (2015)


BindingDB Entry DOI: 10.7270/Q2H70HMZ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113479
PNG
(CHEMBL3603926 | US10246432, Example 22)
Show SMILES Fc1ccc(nc1)-c1cc(ncn1)-c1cc(cc(Cl)c1F)C#N
Show InChI InChI=1S/C16H7ClF2N4/c17-12-4-9(6-20)3-11(16(12)19)14-5-15(23-8-22-14)13-2-1-10(18)7-21-13/h1-5,7-8H
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0.794n/an/an/an/an/an/an/an/a



Heptares Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis


J Med Chem 58: 6653-64 (2015)


BindingDB Entry DOI: 10.7270/Q2H70HMZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50382990
PNG
(CHEMBL1800358)
Show SMILES CN1CCN(CC1)C(=O)c1cccc(c1)-c1nc(N)nc(n1)-c1ccccc1O
Show InChI InChI=1S/C21H22N6O2/c1-26-9-11-27(12-10-26)20(29)15-6-4-5-14(13-15)18-23-19(25-21(22)24-18)16-7-2-3-8-17(16)28/h2-8,13,28H,9-12H2,1H3,(H2,22,23,24,25)
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1n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from stabilized human adenosine receptor A2a expressed in HEK293 cells followed by receptor capturing on Biocore chips b...


J Med Chem 54: 4312-23 (2011)


Article DOI: 10.1021/jm2003798
BindingDB Entry DOI: 10.7270/Q2N29Z6W
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50382990
PNG
(CHEMBL1800358)
Show SMILES CN1CCN(CC1)C(=O)c1cccc(c1)-c1nc(N)nc(n1)-c1ccccc1O
Show InChI InChI=1S/C21H22N6O2/c1-26-9-11-27(12-10-26)20(29)15-6-4-5-14(13-15)18-23-19(25-21(22)24-18)16-7-2-3-8-17(16)28/h2-8,13,28H,9-12H2,1H3,(H2,22,23,24,25)
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1.02n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113473
PNG
(CHEMBL3603920 | US10246432, Example 1)
Show SMILES Fc1c(Cl)cc(cc1-c1cc(ncn1)-c1ccccn1)C#N
Show InChI InChI=1S/C16H8ClFN4/c17-12-6-10(8-19)5-11(16(12)18)14-7-15(22-9-21-14)13-3-1-2-4-20-13/h1-7,9H
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1.30n/an/an/an/an/an/an/an/a



Heptares Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis


J Med Chem 58: 6653-64 (2015)


BindingDB Entry DOI: 10.7270/Q2H70HMZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50202986
PNG
(2-furan-2-yl-7-(2-{4-[4-(2-methoxy-ethoxy)-phenyl]...)
Show SMILES COCCOc1ccc(cc1)N1CCN(CCn2ncc3c2nc(N)n2nc(nc32)-c2ccco2)CC1
Show InChI InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)
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1.58n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from stabilized human adenosine receptor A2a expressed in HEK293 cells followed by receptor capturing on Biocore chips b...


J Med Chem 54: 4312-23 (2011)


Article DOI: 10.1021/jm2003798
BindingDB Entry DOI: 10.7270/Q2N29Z6W
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50382986
PNG
(CHEMBL2030690)
Show SMILES COC1CCN(CC1)c1cccc(c1)-c1nc(N)nc(n1)-c1ccccc1O
Show InChI InChI=1S/C21H23N5O2/c1-28-16-9-11-26(12-10-16)15-6-4-5-14(13-15)19-23-20(25-21(22)24-19)17-7-2-3-8-18(17)27/h2-8,13,16,27H,9-12H2,1H3,(H2,22,23,24,25)
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1.58n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113478
PNG
(CHEMBL3603925 | US10246432, Example 20)
Show SMILES Clc1ccc(nc1)-c1cc(ncn1)-c1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C16H8Cl2N4/c17-12-1-2-14(20-8-12)16-6-15(21-9-22-16)11-3-10(7-19)4-13(18)5-11/h1-6,8-9H
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1.60n/an/an/an/an/an/an/an/a



Heptares Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis


J Med Chem 58: 6653-64 (2015)


BindingDB Entry DOI: 10.7270/Q2H70HMZ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113475
PNG
(CHEMBL3603922 | US10246432, Example 18)
Show SMILES Fc1ccc(nc1)-c1cc(ncn1)-c1cc(cc(c1)C#N)C#N
Show InChI InChI=1S/C17H8FN5/c18-14-1-2-15(21-9-14)17-6-16(22-10-23-17)13-4-11(7-19)3-12(5-13)8-20/h1-6,9-10H
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1.60n/an/an/an/an/an/an/an/a



Heptares Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis


J Med Chem 58: 6653-64 (2015)


BindingDB Entry DOI: 10.7270/Q2H70HMZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM21190
PNG
(4-(2-{[5-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-...)
Show SMILES Nc1nc(NCCc2ccc(O)cc2)nc2nc(nn12)-c1ccco1
Show InChI InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)
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2n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from stabilized human adenosine receptor A2a expressed in HEK293 cells followed by receptor capturing on Biocore chips b...


J Med Chem 54: 4312-23 (2011)


Article DOI: 10.1021/jm2003798
BindingDB Entry DOI: 10.7270/Q2N29Z6W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113474
PNG
(CHEMBL3603921 | US10246432, Example 19)
Show SMILES Cc1ccc(nc1)-c1cc(ncn1)-c1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C17H11ClN4/c1-11-2-3-15(20-9-11)17-7-16(21-10-22-17)13-4-12(8-19)5-14(18)6-13/h2-7,9-10H,1H3
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2.5n/an/an/an/an/an/an/an/a



Heptares Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis


J Med Chem 58: 6653-64 (2015)


BindingDB Entry DOI: 10.7270/Q2H70HMZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50382984
PNG
(CHEMBL2030687)
Show SMILES CCCc1cc2c(cc1OC(C)=O)occ(-c1nc(C)cs1)c2=O
Show InChI InChI=1S/C18H17NO4S/c1-4-5-12-6-13-16(7-15(12)23-11(3)20)22-8-14(17(13)21)18-19-10(2)9-24-18/h6-9H,4-5H2,1-3H3
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3.09n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113472
PNG
(CHEMBL3603919 | US10246432, Example 2)
Show SMILES Clc1cc(cc(c1)-c1cc(ncn1)-c1ccccn1)C#N
Show InChI InChI=1S/C16H9ClN4/c17-13-6-11(9-18)5-12(7-13)15-8-16(21-10-20-15)14-3-1-2-4-19-14/h1-8,10H
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3.20n/an/an/an/an/an/an/an/a



Heptares Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis


J Med Chem 58: 6653-64 (2015)


BindingDB Entry DOI: 10.7270/Q2H70HMZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50382975
PNG
(CHEMBL2030679)
Show SMILES Cc1ccsc1\C=C\c1nc(N)nc(n1)-c1ccccc1O
Show InChI InChI=1S/C16H14N4OS/c1-10-8-9-22-13(10)6-7-14-18-15(20-16(17)19-14)11-4-2-3-5-12(11)21/h2-9,21H,1H3,(H2,17,18,19,20)/b7-6+
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3.47n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113467
PNG
(CHEMBL3603914 | US10246432, Example 14)
Show SMILES Clc1cc(cc(c1)-c1cc(ncn1)-n1cccn1)C#N
Show InChI InChI=1S/C14H8ClN5/c15-12-5-10(8-16)4-11(6-12)13-7-14(18-9-17-13)20-3-1-2-19-20/h1-7,9H
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4n/an/an/an/an/an/an/an/a



Heptares Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis


J Med Chem 58: 6653-64 (2015)


BindingDB Entry DOI: 10.7270/Q2H70HMZ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113466
PNG
(CHEMBL3603913 | US10246432, Example 13)
Show SMILES Cc1cc(cc(c1)-c1cc(ncn1)-n1cccn1)C#N
Show InChI InChI=1S/C15H11N5/c1-11-5-12(9-16)7-13(6-11)14-8-15(18-10-17-14)20-4-2-3-19-20/h2-8,10H,1H3
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4n/an/an/an/an/an/an/an/a



Heptares Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis


J Med Chem 58: 6653-64 (2015)


BindingDB Entry DOI: 10.7270/Q2H70HMZ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113481
PNG
(CHEMBL3603928)
Show SMILES N#Cc1cccc(c1)-c1cc(ncn1)-c1ccncn1
Show InChI InChI=1S/C15H9N5/c16-8-11-2-1-3-12(6-11)14-7-15(20-10-19-14)13-4-5-17-9-18-13/h1-7,9-10H
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5n/an/an/an/an/an/an/an/a



Heptares Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis


J Med Chem 58: 6653-64 (2015)


BindingDB Entry DOI: 10.7270/Q2H70HMZ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50443085
PNG
(AFQ056 | MAVOGLURANT | Mavoglurant)
Show SMILES COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(C)c1 |r|
Show InChI InChI=1S/C19H23NO3/c1-14-5-3-6-15(13-14)8-11-19(22)10-4-7-17-16(19)9-12-20(17)18(21)23-2/h3,5-6,13,16-17,22H,4,7,9-10,12H2,1-2H3/t16-,17-,19-/m1/s1
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10n/an/an/an/an/an/an/an/a



Heptares Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis


J Med Chem 58: 6653-64 (2015)


BindingDB Entry DOI: 10.7270/Q2H70HMZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113480
PNG
(CHEMBL3603927 | US10246432, Example 5)
Show SMILES Clc1cc(cc(c1)-c1cc(ncn1)-c1cccnn1)C#N
Show InChI InChI=1S/C15H8ClN5/c16-12-5-10(8-17)4-11(6-12)14-7-15(19-9-18-14)13-2-1-3-20-21-13/h1-7,9H
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10n/an/an/an/an/an/an/an/a



Heptares Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis


J Med Chem 58: 6653-64 (2015)


BindingDB Entry DOI: 10.7270/Q2H70HMZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50382985
PNG
(CHEMBL2030689)
Show SMILES CC(C)c1nc(N)nc(n1)-c1ccccc1O
Show InChI InChI=1S/C12H14N4O/c1-7(2)10-14-11(16-12(13)15-10)8-5-3-4-6-9(8)17/h3-7,17H,1-2H3,(H2,13,14,15,16)
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12.3n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50418842
PNG
(CHEMBL1800357)
Show SMILES Nc1nc(nc(n1)-c1ccccc1O)N1Cc2ccc(F)cc2C1
Show InChI InChI=1S/C17H14FN5O/c18-12-6-5-10-8-23(9-11(10)7-12)17-21-15(20-16(19)22-17)13-3-1-2-4-14(13)24/h1-7,24H,8-9H2,(H2,19,20,21,22)
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12.6n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from stabilized human adenosine receptor A2a expressed in HEK293 cells followed by receptor capturing on Biocore chips b...


J Med Chem 54: 4312-23 (2011)


Article DOI: 10.1021/jm2003798
BindingDB Entry DOI: 10.7270/Q2N29Z6W
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50382987
PNG
(CHEMBL2030688)
Show SMILES CCc1cc2c(cc1OCC(=O)OC(C)C)occ(-c1nc(C)cs1)c2=O
Show InChI InChI=1S/C20H21NO5S/c1-5-13-6-14-17(7-16(13)25-9-18(22)26-11(2)3)24-8-15(19(14)23)20-21-12(4)10-27-20/h6-8,10-11H,5,9H2,1-4H3
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15.1n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113471
PNG
(CHEMBL3603918)
Show SMILES Fc1cnn(c1)-c1cc(ncn1)-c1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C14H7ClFN5/c15-11-2-9(5-17)1-10(3-11)13-4-14(19-8-18-13)21-7-12(16)6-20-21/h1-4,6-8H
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20n/an/an/an/an/an/an/an/a



Heptares Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis


J Med Chem 58: 6653-64 (2015)


BindingDB Entry DOI: 10.7270/Q2H70HMZ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113470
PNG
(CHEMBL3603917)
Show SMILES Cc1cc(cc(c1)-c1ccnc(c1)-n1cccn1)C#N
Show InChI InChI=1S/C16H12N4/c1-12-7-13(11-17)9-15(8-12)14-3-5-18-16(10-14)20-6-2-4-19-20/h2-10H,1H3
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20n/an/an/an/an/an/an/an/a



Heptares Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis


J Med Chem 58: 6653-64 (2015)


BindingDB Entry DOI: 10.7270/Q2H70HMZ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113469
PNG
(CHEMBL3603916)
Show SMILES Cc1cc(cc(c1)-c1cc(ccn1)-n1cccn1)C#N
Show InChI InChI=1S/C16H12N4/c1-12-7-13(11-17)9-14(8-12)16-10-15(3-5-18-16)20-6-2-4-19-20/h2-10H,1H3
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25n/an/an/an/an/an/an/an/a



Heptares Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis


J Med Chem 58: 6653-64 (2015)


BindingDB Entry DOI: 10.7270/Q2H70HMZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50207816
PNG
(CHEMBL273094 | N-(2-Amino-ethyl)-2-[4-(2,6-dioxo-1...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)NCCN)cc1
Show InChI InChI=1S/C21H28N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8H,3-4,9-13,22H2,1-2H3,(H,23,28)(H,24,25)
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25.1n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from stabilized human adenosine receptor A2a expressed in HEK293 cells followed by receptor capturing on Biocore chips b...


J Med Chem 54: 4312-23 (2011)


Article DOI: 10.1021/jm2003798
BindingDB Entry DOI: 10.7270/Q2N29Z6W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50382983
PNG
(CHEMBL2030686)
Show SMILES CC(=O)Oc1cc(C)c2c(c1)occ(-c1nc(C)cs1)c2=O
Show InChI InChI=1S/C16H13NO4S/c1-8-4-11(21-10(3)18)5-13-14(8)15(19)12(6-20-13)16-17-9(2)7-22-16/h4-7H,1-3H3
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33.9n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113341
PNG
(CHEMBL3603907)
Show SMILES Fc1cc(cc(c1)-c1cc(ncn1)-n1cccn1)C#N
Show InChI InChI=1S/C14H8FN5/c15-12-5-10(8-16)4-11(6-12)13-7-14(18-9-17-13)20-3-1-2-19-20/h1-7,9H
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63n/an/an/an/an/an/an/an/a



Heptares Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis


J Med Chem 58: 6653-64 (2015)


BindingDB Entry DOI: 10.7270/Q2H70HMZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50176050
PNG
(8-(3,4-dimethoxystyryl)-1,3-diethyl-7-methyl-1H-pu...)
Show SMILES CCn1c2nc(\C=C\c3ccc(OC)c(OC)c3)n(C)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+
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200n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from stabilized human adenosine receptor A2a expressed in HEK293 cells followed by receptor capturing on Biocore chips b...


J Med Chem 54: 4312-23 (2011)


Article DOI: 10.1021/jm2003798
BindingDB Entry DOI: 10.7270/Q2N29Z6W
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113316
PNG
(CHEMBL3603908)
Show SMILES Fc1ccc(cc1-c1cc(ncn1)-n1cccn1)C#N
Show InChI InChI=1S/C14H8FN5/c15-12-3-2-10(8-16)6-11(12)13-7-14(18-9-17-13)20-5-1-4-19-20/h1-7,9H
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251n/an/an/an/an/an/an/an/a



Heptares Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis


J Med Chem 58: 6653-64 (2015)


BindingDB Entry DOI: 10.7270/Q2H70HMZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50382977
PNG
(CHEMBL1444408)
Show SMILES CSc1nc2nc3CCN(Cc4ccccc4)Cc3c(=O)n2[nH]1
Show InChI InChI=1S/C16H17N5OS/c1-23-16-18-15-17-13-7-8-20(9-11-5-3-2-4-6-11)10-12(13)14(22)21(15)19-16/h2-6H,7-10H2,1H3,(H,17,18,19)
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708n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113350
PNG
(CHEMBL3603909)
Show SMILES N#Cc1cccc(c1)-c1cc(ncn1)-n1cccn1
Show InChI InChI=1S/C14H9N5/c15-9-11-3-1-4-12(7-11)13-8-14(17-10-16-13)19-6-2-5-18-19/h1-8,10H
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794n/an/an/an/an/an/an/an/a



Heptares Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis


J Med Chem 58: 6653-64 (2015)


BindingDB Entry DOI: 10.7270/Q2H70HMZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50382980
PNG
(CHEMBL2030682)
Show SMILES COCCN1C(c2c(n[nH]c2C1=O)-c1ccccc1O)c1ccc(F)cc1
Show InChI InChI=1S/C20H18FN3O3/c1-27-11-10-24-19(12-6-8-13(21)9-7-12)16-17(22-23-18(16)20(24)26)14-4-2-3-5-15(14)25/h2-9,19,25H,10-11H2,1H3,(H,22,23)
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1.23E+3n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM52091
PNG
(4-(4-hydroxy-2-methyl-5-propan-2-ylanilino)-5H-1,3...)
Show SMILES CC(C)c1cc(Nc2csc(=O)[nH]2)c(C)cc1O
Show InChI InChI=1S/C13H16N2O2S/c1-7(2)9-5-10(8(3)4-11(9)16)14-12-6-18-13(17)15-12/h4-7,14,16H,1-3H3,(H,15,17)
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1.78E+3n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50382989
PNG
(CHEMBL2030684)
Show SMILES CC1CC(c2ccccc2)n2nc(nc2N1)-n1c(O)c2CC=CCc2c1O |c:24|
Show InChI InChI=1S/C20H21N5O2/c1-12-11-16(13-7-3-2-4-8-13)25-19(21-12)22-20(23-25)24-17(26)14-9-5-6-10-15(14)18(24)27/h2-8,12,16,26-27H,9-11H2,1H3,(H,21,22,23)
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2.00E+3n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50382978
PNG
(CHEMBL2030681)
Show SMILES Cc1csc(n1)-c1coc2cc(OCC(O)=O)cc(C)c2c1=O
Show InChI InChI=1S/C16H13NO5S/c1-8-3-10(21-6-13(18)19)4-12-14(8)15(20)11(5-22-12)16-17-9(2)7-23-16/h3-5,7H,6H2,1-2H3,(H,18,19)
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2.24E+3n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50382979
PNG
(CHEMBL1873756)
Show SMILES NC(c1csc(Nc2nncc3ccccc23)n1)c1ccccc1Cl
Show InChI InChI=1S/C18H14ClN5S/c19-14-8-4-3-7-13(14)16(20)15-10-25-18(22-15)23-17-12-6-2-1-5-11(12)9-21-24-17/h1-10,16H,20H2,(H,22,23,24)
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2.40E+3n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50382982
PNG
(CHEMBL2030685)
Show SMILES COc1ccc(cc1)N1CC(CC1=O)C(=O)NC(Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C21H22N2O5/c1-28-17-9-7-16(8-10-17)23-13-15(12-19(23)24)20(25)22-18(21(26)27)11-14-5-3-2-4-6-14/h2-10,15,18H,11-13H2,1H3,(H,22,25)(H,26,27)
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2.95E+3n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50382981
PNG
(CHEMBL2030683)
Show SMILES Fc1ccc(cc1)C(=O)c1c[nH]c(c1)C(=O)NCCCn1ccnc1
Show InChI InChI=1S/C18H17FN4O2/c19-15-4-2-13(3-5-15)17(24)14-10-16(22-11-14)18(25)21-6-1-8-23-9-7-20-12-23/h2-5,7,9-12,22H,1,6,8H2,(H,21,25)
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4.68E+3n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM10849
PNG
(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Show SMILES Cn1cnc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
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5.01E+3n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from stabilized human adenosine receptor A2a expressed in HEK293 cells followed by receptor capturing on Biocore chips b...


J Med Chem 54: 4312-23 (2011)


Article DOI: 10.1021/jm2003798
BindingDB Entry DOI: 10.7270/Q2N29Z6W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50382976
PNG
(CHEMBL2030680)
Show SMILES Nc1cccc(Cc2sc(=O)[nH]c2O)c1
Show InChI InChI=1S/C10H10N2O2S/c11-7-3-1-2-6(4-7)5-8-9(13)12-10(14)15-8/h1-4,13H,5,11H2,(H,12,14)
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7.08E+3n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1904-9 (2012)


Article DOI: 10.1021/jm201455y
BindingDB Entry DOI: 10.7270/Q2N87BTT
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113351
PNG
(CHEMBL3603910)
Show SMILES Fc1cccc(c1)-c1cc(ncn1)-n1cccn1
Show InChI InChI=1S/C13H9FN4/c14-11-4-1-3-10(7-11)12-8-13(16-9-15-12)18-6-2-5-17-18/h1-9H
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7.94E+3n/an/an/an/an/an/an/an/a



Heptares Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis


J Med Chem 58: 6653-64 (2015)


BindingDB Entry DOI: 10.7270/Q2H70HMZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM10847
PNG
(1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dion...)
Show SMILES Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
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>1.00E+4n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from stabilized human adenosine receptor A2a expressed in HEK293 cells followed by receptor capturing on Biocore chips b...


J Med Chem 54: 4312-23 (2011)


Article DOI: 10.1021/jm2003798
BindingDB Entry DOI: 10.7270/Q2N29Z6W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113464
PNG
(CHEMBL3603911)
Show SMILES COc1cc(F)cc(c1)-c1cc(ncn1)-n1cccn1
Show InChI InChI=1S/C14H11FN4O/c1-20-12-6-10(5-11(15)7-12)13-8-14(17-9-16-13)19-4-2-3-18-19/h2-9H,1H3
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<6.31E+4n/an/an/an/an/an/an/an/a



Heptares Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis


J Med Chem 58: 6653-64 (2015)


BindingDB Entry DOI: 10.7270/Q2H70HMZ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113465
PNG
(CHEMBL3603912)
Show SMILES NC(=O)c1cc(F)cc(c1)-c1cc(ncn1)-n1cccn1
Show InChI InChI=1S/C14H10FN5O/c15-11-5-9(4-10(6-11)14(16)21)12-7-13(18-8-17-12)20-3-1-2-19-20/h1-8H,(H2,16,21)
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<6.31E+4n/an/an/an/an/an/an/an/a



Heptares Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-M-MPEP from human mGlu5 receptor expressed in HEK293 cells after 90 mins by scintillation spectroscopy analysis


J Med Chem 58: 6653-64 (2015)


BindingDB Entry DOI: 10.7270/Q2H70HMZ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113479
PNG
(CHEMBL3603926 | US10246432, Example 22)
Show SMILES Fc1ccc(nc1)-c1cc(ncn1)-c1cc(cc(Cl)c1F)C#N
Show InChI InChI=1S/C16H7ClF2N4/c17-12-4-9(6-20)3-11(16(12)19)14-5-15(23-8-22-14)13-2-1-10(18)7-21-13/h1-5,7-8H
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n/an/a 0.398n/an/an/an/an/an/a



Heptares Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Negative allosteric modulation at human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of L-quisqualic acid-induced inositol phospha...


J Med Chem 58: 6653-64 (2015)


BindingDB Entry DOI: 10.7270/Q2H70HMZ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113477
PNG
(CHEMBL3603924 | US10246432, Example 3)
Show SMILES Clc1cc(cc(c1)-c1cc(ncn1)-c1ccc(cn1)C#N)C#N
Show InChI InChI=1S/C17H8ClN5/c18-14-4-12(8-20)3-13(5-14)16-6-17(23-10-22-16)15-2-1-11(7-19)9-21-15/h1-6,9-10H
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n/an/a 0.631n/an/an/an/an/an/a



Heptares Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Negative allosteric modulation at human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of L-quisqualic acid-induced inositol phospha...


J Med Chem 58: 6653-64 (2015)


BindingDB Entry DOI: 10.7270/Q2H70HMZ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50113476
PNG
(CHEMBL3603923 | US10246432, Example 17)
Show SMILES Fc1ccc(nc1)-c1cc(ncn1)-c1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C16H8ClFN4/c17-12-4-10(7-19)3-11(5-12)15-6-16(22-9-21-15)14-2-1-13(18)8-20-14/h1-6,8-9H
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n/an/a 0.631n/an/an/an/an/an/a



Heptares Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Negative allosteric modulation at human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of L-quisqualic acid-induced inositol phospha...


J Med Chem 58: 6653-64 (2015)


BindingDB Entry DOI: 10.7270/Q2H70HMZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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