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Compile Data Set for Download or QSAR

Found 1039 hits with Last Name = 'congreve' and Initial = 'm'   
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
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50184183
PNG
(3,3'-difluoro-4'-{[5-(4-pyridin-4-yl-piperazine-1-...)
Show SMILES COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(cn2)C(=O)N2CCN(CC2)c2ccncc2)c(F)c1
Show InChI InChI=1S/C30H27F2N5O3/c1-40-30(39)28-24(3-2-4-25(28)31)20-5-6-21(26(32)17-20)18-34-27-8-7-22(19-35-27)29(38)37-15-13-36(14-16-37)23-9-11-33-12-10-23/h2-12,17,19H,13-16,18H2,1H3,(H,34,35)
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0.0450n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Antagonist activity at human bradykinin B1 receptor expressed in human HEK293 cells assessed as calcium flux by FLIPR assay


J Med Chem 54: 4283-311 (2011)


Article DOI: 10.1021/jm200371q
BindingDB Entry DOI: 10.7270/Q23N23RZ
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (Human))
BDBM312053
PNG
(5-{1'-[(2R)-3-(7-methyl-1H-indazol-5-yl)-2-({[4-(2...)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)c2cc3ccccc3[nH]c2=O)C(=O)N2CCC(CC2)N2CCC(CC2)c2nnc([nH]2)C(O)=O)cc2cn[nH]c12 |r|
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0.0500n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

US Patent




US Patent US10166226 (2019)


BindingDB Entry DOI: 10.7270/Q28C9ZBC
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (Human))
BDBM311886
PNG
(N-[(2R)-1-[4-(1H-imidazol-2-yl)-1,4'-bipiperidin-1...)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)c2cc3ccccc3[nH]c2=O)C(=O)N2CCC(CC2)N2CCC(CC2)c2ncc[nH]2)cc2cn[nH]c12 |r|
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0.0500n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

US Patent




US Patent US10166226 (2019)


BindingDB Entry DOI: 10.7270/Q28C9ZBC
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (Human))
BDBM312050
PNG
(US10166226, Example 6 | ethyl 5-{1'-[(2R)-3-(7-met...)
Show SMILES CCOC(=O)c1nnc([nH]1)C1CCN(CC1)C1CCN(CC1)C(=O)[C@@H](Cc1cc(C)c2[nH]ncc2c1)NC(=O)N1CCC(CC1)c1cc2ccccc2[nH]c1=O |r|
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0.0630n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

US Patent




US Patent US10166226 (2019)


BindingDB Entry DOI: 10.7270/Q28C9ZBC
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (Human))
BDBM311913
PNG
(N-[(2R)-1-[4-(4-methyl-1H-imidazol-5-yl)-1,4'-bipi...)
Show SMILES Cc1nc[nH]c1C1CCN(CC1)C1CCN(CC1)C(=O)[C@@H](Cc1cc(C)c2[nH]ncc2c1)NC(=O)N1CCC(CC1)c1cc2ccccc2[nH]c1=O |r|
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0.0790n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

US Patent




US Patent US10166226 (2019)


BindingDB Entry DOI: 10.7270/Q28C9ZBC
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (Human))
BDBM312052
PNG
(N-{(2R)-3-(7-methyl-1H-indazol-5-yl)-1-[4-(5-methy...)
Show SMILES Cc1nnc([nH]1)C1CCN(CC1)C1CCN(CC1)C(=O)[C@@H](Cc1cc(C)c2[nH]ncc2c1)NC(=O)N1CCC(CC1)c1cc2ccccc2[nH]c1=O |r|
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0.100n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

US Patent




US Patent US10166226 (2019)


BindingDB Entry DOI: 10.7270/Q28C9ZBC
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (Human))
BDBM312002
PNG
(N-{(2R)-3-(7-methyl-1H-indazol-5-yl)-1-[4-(4-methy...)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)c2cc3ccccc3[nH]c2=O)C(=O)N2CCC(CC2)N2CCC(CC2)c2nncn2C)cc2cn[nH]c12 |r|
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0.100n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

US Patent




US Patent US10166226 (2019)


BindingDB Entry DOI: 10.7270/Q28C9ZBC
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (Human))
BDBM312049
PNG
(4-(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)-N-{(2R...)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)c2cc3ccc(F)cc3[nH]c2=O)C(=O)N2CCC(CC2)N2CCC(CC2)c2nncn2C)cc2cn[nH]c12 |r|
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0.126n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

US Patent




US Patent US10166226 (2019)


BindingDB Entry DOI: 10.7270/Q28C9ZBC
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (Human))
BDBM311965
PNG
(N-{(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[4-(1...)
Show SMILES CCCn1ccnc1C1CCN(CC1)C1CCN(CC1)C(=O)[C@@H](Cc1cc(C)c2[nH]ncc2c1)NC(=O)N1CCC(CC1)c1cc2ccccc2[nH]c1=O |r|
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0.158n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

US Patent




US Patent US10166226 (2019)


BindingDB Entry DOI: 10.7270/Q28C9ZBC
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide (CGRP alpha)


(Homo sapiens (Human))
BDBM312051
PNG
(N-{(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[4-(4...)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)c2cc3ccccc3[nH]c2=O)C(=O)N2CCC(CC2)N2CCC(CC2)c2nnc[nH]2)cc2cn[nH]c12 |r|
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0.158n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

US Patent




US Patent US10166226 (2019)


BindingDB Entry DOI: 10.7270/Q28C9ZBC
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50382491
PNG
(CHEMBL2024114)
Show SMILES Nc1nnc(-c2ccc(O)c(Cl)c2)c(n1)-c1ccccc1
Show InChI InChI=1S/C15H11ClN4O/c16-11-8-10(6-7-12(11)21)14-13(18-15(17)20-19-14)9-4-2-1-3-5-9/h1-8,21H,(H2,17,18,20)
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0.162n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50274013
PNG
(1-(4-benzhydrylpiperazin-1-yl)-3-(3-methyl-1H-indo...)
Show SMILES Cc1c[nH]c2cccc(OCC(O)CN3CCN(CC3)C(c3ccccc3)c3ccccc3)c12
Show InChI InChI=1S/C29H33N3O2/c1-22-19-30-26-13-8-14-27(28(22)26)34-21-25(33)20-31-15-17-32(18-16-31)29(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-14,19,25,29-30,33H,15-18,20-21H2,1H3
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0.300n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of radioligand from human adrenergic beta2 receptor


J Med Chem 54: 4283-311 (2011)


Article DOI: 10.1021/jm200371q
BindingDB Entry DOI: 10.7270/Q23N23RZ
More data for this
Ligand-Target Pair
Bcl2-antagonist of cell death (BAD)


(Homo sapiens (Human))
BDBM50270877
PNG
((R)-4-(4-((2-(4-chlorophenyl)-5,5-dimethylcyclohex...)
Show SMILES CC1(C)CCC(=C(CN2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)C1)c1ccc(Cl)cc1 |r,t:5|
Show InChI InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1
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<0.5n/an/an/an/an/an/an/an/a



Astex Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to BH3 binding groove of BclXL


J Med Chem 51: 3661-80 (2008)


Article DOI: 10.1021/jm8000373
BindingDB Entry DOI: 10.7270/Q2N58M4H
More data for this
Ligand-Target Pair
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



Research Triangle Institute





J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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))
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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0.537n/an/an/an/an/an/an/an/a



Research Triangle Institute





J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
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))
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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0.692n/an/an/an/an/an/an/an/a



Research Triangle Institute





J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
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
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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0.832n/an/an/an/an/an/an/an/a



Research Triangle Institute





J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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0.891n/an/an/an/an/an/an/an/a



Research Triangle Institute





J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
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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1.23n/an/an/an/an/an/an/an/a



Research Triangle Institute





J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
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))
BDBM50382491
PNG
(CHEMBL2024114)
Show SMILES Nc1nnc(-c2ccc(O)c(Cl)c2)c(n1)-c1ccccc1
Show InChI InChI=1S/C15H11ClN4O/c16-11-8-10(6-7-12(11)21)14-13(18-15(17)20-19-14)9-4-2-1-3-5-9/h1-8,21H,(H2,17,18,20)
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1.41n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


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


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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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1.66n/an/an/an/an/an/an/an/a



Research Triangle Institute





J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
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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1.70n/an/an/an/an/an/an/an/a



Research Triangle Institute





J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
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))
BDBM372982
PNG
(3-methyl-5-[6-(5- | US10246432, Example 23)
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2.14n/an/an/an/an/an/an/an/a



Research Triangle Institute





J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
More data for this
Ligand-Target Pair
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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2.45n/an/an/an/an/an/an/an/a



Research Triangle Institute





J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
More data for this
Ligand-Target Pair
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
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM372983
PNG
(3-[6-(5-fluoropyridin-2- | US10246432, Example 24)
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2.69n/an/an/an/an/an/an/an/a



Research Triangle Institute





J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM372963
PNG
(3-methyl-5-[6-(pyridin- | US10246432, Example 4)
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2.75n/an/an/an/an/an/an/an/a



Research Triangle Institute





J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
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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2.75n/an/an/an/an/an/an/an/a



Research Triangle Institute





J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
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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3.02n/an/an/an/an/an/an/an/a



Research Triangle Institute





J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
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))
BDBM50382498
PNG
(CHEMBL2024119)
Show SMILES Cc1cc(cc(n1)C(F)(F)F)-c1nnc(N)nc1-c1ccccc1
Show InChI InChI=1S/C16H12F3N5/c1-9-7-11(8-12(21-9)16(17,18)19)14-13(22-15(20)24-23-14)10-5-3-2-4-6-10/h2-8H,1H3,(H2,20,22,24)
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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 adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
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
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50382489
PNG
(CHEMBL2024112)
Show SMILES Nc1nnc(-c2cc(Cl)cc(Cl)c2)c(n1)-c1ccccc1
Show InChI InChI=1S/C15H10Cl2N4/c16-11-6-10(7-12(17)8-11)14-13(19-15(18)21-20-14)9-4-2-1-3-5-9/h1-8H,(H2,18,19,21)
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3.98n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


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


J Med Chem 55: 1898-903 (2012)


Article DOI: 10.1021/jm201376w
BindingDB Entry DOI: 10.7270/Q2S46SZG
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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3.98n/an/an/an/an/an/an/an/a



Research Triangle Institute





J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

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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))
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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antibodypedia
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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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
4.07n/an/an/an/an/an/an/an/a



Research Triangle Institute





J Med Chem 50: 3686-95 (2007)


Article DOI: 10.1021/jm0703035
More data for this
Ligand-Target Pair
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