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Compile Data Set for Download or QSAR

Found 1357 hits with Last Name = 'gillespie' and Initial = 'j'   
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
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50254012
PNG
(3-(4-Amino-3-fluorobenzyl)-7-(2-furyl)-3H-[1,2,3]t...)
Show SMILES Nc1nc(-c2ccco2)c2nnn(Cc3ccc(N)c(F)c3)c2n1
Show InChI InChI=1S/C15H12FN7O/c16-9-6-8(3-4-10(9)17)7-23-14-13(21-22-23)12(19-15(18)20-14)11-2-1-5-24-11/h1-6H,7,17H2,(H2,18,19,20)
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0.700n/an/an/an/an/an/an/an/a



Vernalis R&D Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting


J Med Chem 52: 33-47 (2009)


Article DOI: 10.1021/jm800961g
BindingDB Entry DOI: 10.7270/Q2XG9R0B
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50069559
PNG
(Biphalin Analogue | CHEMBL2371057)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)NNC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C54H60N10O10/c1-31(59-51(71)43(55)25-33-17-21-39(65)22-18-33)49(69)57-29-47(67)61-45(27-37-13-7-11-35-9-3-5-15-41(35)37)53(73)63-64-54(74)46(28-38-14-8-12-36-10-4-6-16-42(36)38)62-48(68)30-58-50(70)32(2)60-52(72)44(56)26-34-19-23-40(66)24-20-34/h3-24,31-32,43-46,65-66H,25-30,55-56H2,1-2H3,(H,57,69)(H,58,70)(H,59,71)(H,60,72)(H,61,67)(H,62,68)(H,63,73)(H,64,74)/t31-,32-,43+,44+,45+,46+/m1/s1
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0.790n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity towards mu opioid receptor in guinea pig brain homogenates using [3H]-CTOP as radioligand


Bioorg Med Chem Lett 8: 555-60 (1999)


Article DOI: 10.1016/s0960-894x(98)00065-1
BindingDB Entry DOI: 10.7270/Q2736Q17
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50069560
PNG
(Biphalin Analogue | CHEMBL2371080)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)NNC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C46H46F10N10O10/c1-17(61-43(73)25(57)11-19-3-7-21(67)8-4-19)41(71)59-15-29(69)63-27(13-23-31(47)35(51)39(55)36(52)32(23)48)45(75)65-66-46(76)28(14-24-33(49)37(53)40(56)38(54)34(24)50)64-30(70)16-60-42(72)18(2)62-44(74)26(58)12-20-5-9-22(68)10-6-20/h3-10,17-18,25-28,67-68H,11-16,57-58H2,1-2H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)(H,63,69)(H,64,70)(H,65,75)(H,66,76)/t17-,18-,25+,26+,27+,28+/m1/s1
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0.910n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity towards mu opioid receptor in guinea pig brain homogenates using [3H]-CTOP as radioligand


Bioorg Med Chem Lett 8: 555-60 (1999)


Article DOI: 10.1016/s0960-894x(98)00065-1
BindingDB Entry DOI: 10.7270/Q2736Q17
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50377538
PNG
(CHEMBL257757)
Show SMILES Nc1nc(-c2ccco2)c2cnn(Cc3cccc(Cl)c3)c2n1
Show InChI InChI=1S/C16H12ClN5O/c17-11-4-1-3-10(7-11)9-22-15-12(8-19-22)14(20-16(18)21-15)13-5-2-6-23-13/h1-8H,9H2,(H2,18,20,21)
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1n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2924-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.072
BindingDB Entry DOI: 10.7270/Q23779KZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50377557
PNG
(CHEMBL264432)
Show SMILES Cc1ccc(CNC(=O)n2cnc3c(nc(N)nc23)-c2ccco2)cc1
Show InChI InChI=1S/C18H16N6O2/c1-11-4-6-12(7-5-11)9-20-18(25)24-10-21-15-14(13-3-2-8-26-13)22-17(19)23-16(15)24/h2-8,10H,9H2,1H3,(H,20,25)(H2,19,22,23)
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1n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2924-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.072
BindingDB Entry DOI: 10.7270/Q23779KZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM35836
PNG
(pyrimidine-4-carboxamide, 118)
Show SMILES Cc1ccc(o1)-c1cc(nc(N)n1)C(=O)NCc1ncc[nH]1
Show InChI InChI=1S/C14H14N6O2/c1-8-2-3-11(22-8)9-6-10(20-14(15)19-9)13(21)18-7-12-16-4-5-17-12/h2-6H,7H2,1H3,(H,16,17)(H,18,21)(H2,15,19,20)
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1n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50239036
PNG
(2-amino-N-benzyl-6-(furan-2-yl)-9H-purine-9-carbox...)
Show SMILES Nc1nc(-c2ccco2)c2ncn(C(=O)NCc3ccccc3)c2n1
Show InChI InChI=1S/C17H14N6O2/c18-16-21-13(12-7-4-8-25-12)14-15(22-16)23(10-20-14)17(24)19-9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,19,24)(H2,18,21,22)
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1n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2924-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.072
BindingDB Entry DOI: 10.7270/Q23779KZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50377556
PNG
(CHEMBL411034)
Show SMILES Nc1nc(-c2ccco2)c2ncn(C(=O)NCc3ccccc3Cl)c2n1
Show InChI InChI=1S/C17H13ClN6O2/c18-11-5-2-1-4-10(11)8-20-17(25)24-9-21-14-13(12-6-3-7-26-12)22-16(19)23-15(14)24/h1-7,9H,8H2,(H,20,25)(H2,19,22,23)
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1n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2924-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.072
BindingDB Entry DOI: 10.7270/Q23779KZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50377567
PNG
(CHEMBL409915)
Show SMILES Nc1nc(-c2ccco2)c2ncn(C(=O)NCc3cccs3)c2n1
Show InChI InChI=1S/C15H12N6O2S/c16-14-19-11(10-4-1-5-23-10)12-13(20-14)21(8-18-12)15(22)17-7-9-3-2-6-24-9/h1-6,8H,7H2,(H,17,22)(H2,16,19,20)
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1n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2924-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.072
BindingDB Entry DOI: 10.7270/Q23779KZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50377566
PNG
(CHEMBL259049)
Show SMILES Cc1cccc(CNC(=O)n2cnc3c(nc(N)nc23)-c2ccco2)c1
Show InChI InChI=1S/C18H16N6O2/c1-11-4-2-5-12(8-11)9-20-18(25)24-10-21-15-14(13-6-3-7-26-13)22-17(19)23-16(15)24/h2-8,10H,9H2,1H3,(H,20,25)(H2,19,22,23)
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1n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2924-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.072
BindingDB Entry DOI: 10.7270/Q23779KZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50377543
PNG
(CHEMBL260146)
Show SMILES Nc1nc(-c2ccco2)c2cnn(C(=O)NCc3ccccc3)c2n1
Show InChI InChI=1S/C17H14N6O2/c18-16-21-14(13-7-4-8-25-13)12-10-20-23(15(12)22-16)17(24)19-9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,19,24)(H2,18,21,22)
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1n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2924-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.072
BindingDB Entry DOI: 10.7270/Q23779KZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50377558
PNG
(CHEMBL429144)
Show SMILES Nc1nc(-c2ccco2)c2ncn(C(=O)NCc3ccc(F)cc3)c2n1
Show InChI InChI=1S/C17H13FN6O2/c18-11-5-3-10(4-6-11)8-20-17(25)24-9-21-14-13(12-2-1-7-26-12)22-16(19)23-15(14)24/h1-7,9H,8H2,(H,20,25)(H2,19,22,23)
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1n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2924-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.072
BindingDB Entry DOI: 10.7270/Q23779KZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50254353
PNG
(3-(4-Amino-3-ethylbenzyl)-7-(2-furyl)-3H-[1,2,3]tr...)
Show SMILES CCc1cc(Cn2nnc3c(nc(N)nc23)-c2ccco2)ccc1N
Show InChI InChI=1S/C17H17N7O/c1-2-11-8-10(5-6-12(11)18)9-24-16-15(22-23-24)14(20-17(19)21-16)13-4-3-7-25-13/h3-8H,2,9,18H2,1H3,(H2,19,20,21)
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1n/an/an/an/an/an/an/an/a



Vernalis R&D Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting


J Med Chem 52: 33-47 (2009)


Article DOI: 10.1021/jm800961g
BindingDB Entry DOI: 10.7270/Q2XG9R0B
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50254398
PNG
(7-(2-Furyl)-3-(5-indolylmethyl)-3H-[1,2,3]triazolo...)
Show SMILES Nc1nc(-c2ccco2)c2nnn(Cc3ccc4[nH]ccc4c3)c2n1
Show InChI InChI=1S/C17H13N7O/c18-17-20-14(13-2-1-7-25-13)15-16(21-17)24(23-22-15)9-10-3-4-12-11(8-10)5-6-19-12/h1-8,19H,9H2,(H2,18,20,21)
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1.10n/an/an/an/an/an/an/an/a



Vernalis R&D Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting


J Med Chem 52: 33-47 (2009)


Article DOI: 10.1021/jm800961g
BindingDB Entry DOI: 10.7270/Q2XG9R0B
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50069562
PNG
(2-Amino-N-((S)-1-{[((R)-1-{N'-[(R)-2-(2-{(S)-2-[2-...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H]([C@H](C)c1ccccc1)C(=O)NNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@H](C)c1ccccc1
Show InChI InChI=1S/C48H60N10O10/c1-27(33-11-7-5-8-12-33)41(55-39(61)25-51-43(63)29(3)53-45(65)37(49)23-31-15-19-35(59)20-16-31)47(67)57-58-48(68)42(28(2)34-13-9-6-10-14-34)56-40(62)26-52-44(64)30(4)54-46(66)38(50)24-32-17-21-36(60)22-18-32/h5-22,27-30,37-38,41-42,59-60H,23-26,49-50H2,1-4H3,(H,51,63)(H,52,64)(H,53,65)(H,54,66)(H,55,61)(H,56,62)(H,57,67)(H,58,68)/t27-,28-,29-,30-,37+,38+,41+,42+/m1/s1
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1.30n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity towards mu opioid receptor in guinea pig brain homogenates using [3H]-CTOP as radioligand


Bioorg Med Chem Lett 8: 555-60 (1999)


Article DOI: 10.1016/s0960-894x(98)00065-1
BindingDB Entry DOI: 10.7270/Q2736Q17
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50254013
PNG
(3-(4-Amino-3-methylbenzyl)-7-(2-furyl)-3H-[1,2,3]t...)
Show SMILES Cc1cc(Cn2nnc3c(nc(N)nc23)-c2ccco2)ccc1N
Show InChI InChI=1S/C16H15N7O/c1-9-7-10(4-5-11(9)17)8-23-15-14(21-22-23)13(19-16(18)20-15)12-3-2-6-24-12/h2-7H,8,17H2,1H3,(H2,18,19,20)
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1.30n/an/an/an/an/an/an/an/a



Vernalis R&D Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting


J Med Chem 52: 33-47 (2009)


Article DOI: 10.1021/jm800961g
BindingDB Entry DOI: 10.7270/Q2XG9R0B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50377502
PNG
(CHEMBL406315)
Show SMILES CN(C)c1nc(-c2nc(C)cs2)c2sccc2n1
Show InChI InChI=1S/C12H12N4S2/c1-7-6-18-11(13-7)9-10-8(4-5-17-10)14-12(15-9)16(2)3/h4-6H,1-3H3
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1.30n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2920-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.076
BindingDB Entry DOI: 10.7270/Q270829P
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50238959
PNG
(2-isopropyl-4-(thiazol-2-yl)thieno[3,2-d]pyrimidin...)
Show SMILES CC(C)c1nc(-c2nccs2)c2sccc2n1
Show InChI InChI=1S/C12H11N3S2/c1-7(2)11-14-8-3-5-16-10(8)9(15-11)12-13-4-6-17-12/h3-7H,1-2H3
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1.40n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2920-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.076
BindingDB Entry DOI: 10.7270/Q270829P
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50254009
PNG
(3-(4-Aminobenzyl)-7-(2-furyl)-3H-[1,2,3]triazolo[4...)
Show SMILES Nc1ccc(Cn2nnc3c(nc(N)nc23)-c2ccco2)cc1
Show InChI InChI=1S/C15H13N7O/c16-10-5-3-9(4-6-10)8-22-14-13(20-21-22)12(18-15(17)19-14)11-2-1-7-23-11/h1-7H,8,16H2,(H2,17,18,19)
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1.5n/an/an/an/an/an/an/an/a



Vernalis R&D Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting


J Med Chem 52: 33-47 (2009)


Article DOI: 10.1021/jm800961g
BindingDB Entry DOI: 10.7270/Q2XG9R0B
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50254354
PNG
(3-(4-Amino-3-isopropylbenzyl)-7-(2-furyl)-3H-[1,2,...)
Show SMILES CC(C)c1cc(Cn2nnc3c(nc(N)nc23)-c2ccco2)ccc1N
Show InChI InChI=1S/C18H19N7O/c1-10(2)12-8-11(5-6-13(12)19)9-25-17-16(23-24-25)15(21-18(20)22-17)14-4-3-7-26-14/h3-8,10H,9,19H2,1-2H3,(H2,20,21,22)
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1.5n/an/an/an/an/an/an/an/a



Vernalis R&D Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting


J Med Chem 52: 33-47 (2009)


Article DOI: 10.1021/jm800961g
BindingDB Entry DOI: 10.7270/Q2XG9R0B
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50377492
PNG
(CHEMBL407650)
Show SMILES CCc1nc(-c2nccs2)c2sccc2n1
Show InChI InChI=1S/C11H9N3S2/c1-2-8-13-7-3-5-15-10(7)9(14-8)11-12-4-6-16-11/h3-6H,2H2,1H3
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1.60n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2920-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.076
BindingDB Entry DOI: 10.7270/Q270829P
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50254355
PNG
(3-(4-Amino-3-hydroxybenzyl)-7-(2-furyl)-3H-[1,2,3]...)
Show SMILES Nc1nc(-c2ccco2)c2nnn(Cc3ccc(N)c(O)c3)c2n1
Show InChI InChI=1S/C15H13N7O2/c16-9-4-3-8(6-10(9)23)7-22-14-13(20-21-22)12(18-15(17)19-14)11-2-1-5-24-11/h1-6,23H,7,16H2,(H2,17,18,19)
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1.60n/an/an/an/an/an/an/an/a



Vernalis R&D Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting


J Med Chem 52: 33-47 (2009)


Article DOI: 10.1021/jm800961g
BindingDB Entry DOI: 10.7270/Q2XG9R0B
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50254356
PNG
(7-(2-Furyl)-3-(4-(N-methylamino)benzyl)-3H-[1,2,3]...)
Show SMILES CNc1ccc(Cn2nnc3c(nc(N)nc23)-c2ccco2)cc1
Show InChI InChI=1S/C16H15N7O/c1-18-11-6-4-10(5-7-11)9-23-15-14(21-22-23)13(19-16(17)20-15)12-3-2-8-24-12/h2-8,18H,9H2,1H3,(H2,17,19,20)
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1.60n/an/an/an/an/an/an/an/a



Vernalis R&D Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting


J Med Chem 52: 33-47 (2009)


Article DOI: 10.1021/jm800961g
BindingDB Entry DOI: 10.7270/Q2XG9R0B
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50294501
PNG
(2-amino-6-(furan-2-yl)-N-((6-(methoxymethyl)pyridi...)
Show SMILES COCc1cccc(CNC(=O)c2cc(nc(N)n2)-c2ccco2)n1
Show InChI InChI=1S/C17H17N5O3/c1-24-10-12-5-2-4-11(20-12)9-19-16(23)14-8-13(21-17(18)22-14)15-6-3-7-25-15/h2-8H,9-10H2,1H3,(H,19,23)(H2,18,21,22)
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1.70n/an/an/an/an/an/an/an/a



Vernalis (R+D) Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human adenosine A2A receptor


Bioorg Med Chem Lett 19: 2664-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.142
BindingDB Entry DOI: 10.7270/Q2RF5V1M
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50069563
PNG
(Biphalin Analogue | CHEMBL2371079)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C54H60N10O10/c1-31(59-51(71)43(55)25-33-13-19-41(65)20-14-33)49(69)57-29-47(67)61-45(27-35-11-17-37-7-3-5-9-39(37)23-35)53(73)63-64-54(74)46(28-36-12-18-38-8-4-6-10-40(38)24-36)62-48(68)30-58-50(70)32(2)60-52(72)44(56)26-34-15-21-42(66)22-16-34/h3-24,31-32,43-46,65-66H,25-30,55-56H2,1-2H3,(H,57,69)(H,58,70)(H,59,71)(H,60,72)(H,61,67)(H,62,68)(H,63,73)(H,64,74)/t31-,32-,43+,44+,45+,46+/m1/s1
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1.70n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity towards mu opioid receptor in guinea pig brain homogenates using [3H]-CTOP as radioligand


Bioorg Med Chem Lett 8: 555-60 (1999)


Article DOI: 10.1016/s0960-894x(98)00065-1
BindingDB Entry DOI: 10.7270/Q2736Q17
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50254004
PNG
(7-(2-Furyl)-3-(3-methoxybenzyl)-3H-[1,2,3]triazolo...)
Show SMILES COc1cccc(Cn2nnc3c(nc(N)nc23)-c2ccco2)c1
Show InChI InChI=1S/C16H14N6O2/c1-23-11-5-2-4-10(8-11)9-22-15-14(20-21-22)13(18-16(17)19-15)12-6-3-7-24-12/h2-8H,9H2,1H3,(H2,17,18,19)
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1.80n/an/an/an/an/an/an/an/a



Vernalis R&D Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting


J Med Chem 52: 33-47 (2009)


Article DOI: 10.1021/jm800961g
BindingDB Entry DOI: 10.7270/Q2XG9R0B
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50254295
PNG
(3-Benzyl-7-(2-furyl)-3H-[1,2,3]triazolo[4,5-d]pyri...)
Show SMILES Nc1nc(-c2ccco2)c2nnn(Cc3ccccc3)c2n1
Show InChI InChI=1S/C15H12N6O/c16-15-17-12(11-7-4-8-22-11)13-14(18-15)21(20-19-13)9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,16,17,18)
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1.90n/an/an/an/an/an/an/an/a



Vernalis R&D Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting


J Med Chem 52: 33-47 (2009)


Article DOI: 10.1021/jm800961g
BindingDB Entry DOI: 10.7270/Q2XG9R0B
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50254300
PNG
(3-(2,6-Difluorobenzyl)-7-(2-furyl)-3H-[1,2,3]triaz...)
Show SMILES Nc1nc(-c2ccco2)c2nnn(Cc3c(F)cccc3F)c2n1
Show InChI InChI=1S/C15H10F2N6O/c16-9-3-1-4-10(17)8(9)7-23-14-13(21-22-23)12(19-15(18)20-14)11-5-2-6-24-11/h1-6H,7H2,(H2,18,19,20)
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1.90n/an/an/an/an/an/an/an/a



Vernalis R&D Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting


J Med Chem 52: 33-47 (2009)


Article DOI: 10.1021/jm800961g
BindingDB Entry DOI: 10.7270/Q2XG9R0B
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50253994
PNG
(7-(2-Furyl)-3-(3-thienylmethyl)-3H-[1,2,3]triazolo...)
Show SMILES Nc1nc(-c2ccco2)c2nnn(Cc3ccsc3)c2n1
Show InChI InChI=1S/C13H10N6OS/c14-13-15-10(9-2-1-4-20-9)11-12(16-13)19(18-17-11)6-8-3-5-21-7-8/h1-5,7H,6H2,(H2,14,15,16)
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1.90n/an/an/an/an/an/an/an/a



Vernalis R&D Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting


J Med Chem 52: 33-47 (2009)


Article DOI: 10.1021/jm800961g
BindingDB Entry DOI: 10.7270/Q2XG9R0B
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50377561
PNG
(CHEMBL409682)
Show SMILES C[C@H](NC(=O)n1cnc2c(nc(N)nc12)-c1ccco1)c1ccccc1
Show InChI InChI=1S/C18H16N6O2/c1-11(12-6-3-2-4-7-12)21-18(25)24-10-20-15-14(13-8-5-9-26-13)22-17(19)23-16(15)24/h2-11H,1H3,(H,21,25)(H2,19,22,23)/t11-/m0/s1
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2n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2924-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.072
BindingDB Entry DOI: 10.7270/Q23779KZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50377528
PNG
(CHEMBL402409)
Show SMILES Nc1nc(-c2ccco2)c2cnn(Cc3c(F)cccc3F)c2n1
Show InChI InChI=1S/C16H11F2N5O/c17-11-3-1-4-12(18)10(11)8-23-15-9(7-20-23)14(21-16(19)22-15)13-5-2-6-24-13/h1-7H,8H2,(H2,19,21,22)
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2n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2924-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.072
BindingDB Entry DOI: 10.7270/Q23779KZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50254298
PNG
(3-(2,4-Difluorobenzyl)-7-(2-furyl)-3H-[1,2,3]triaz...)
Show SMILES Nc1nc(-c2ccco2)c2nnn(Cc3ccc(F)cc3F)c2n1
Show InChI InChI=1S/C15H10F2N6O/c16-9-4-3-8(10(17)6-9)7-23-14-13(21-22-23)12(19-15(18)20-14)11-2-1-5-24-11/h1-6H,7H2,(H2,18,19,20)
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2n/an/an/an/an/an/an/an/a



Vernalis R&D Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting


J Med Chem 52: 33-47 (2009)


Article DOI: 10.1021/jm800961g
BindingDB Entry DOI: 10.7270/Q2XG9R0B
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50377559
PNG
(CHEMBL259832)
Show SMILES Nc1nc(-c2ccco2)c2ncn(C(=O)NCc3ccco3)c2n1
Show InChI InChI=1S/C15H12N6O3/c16-14-19-11(10-4-2-6-24-10)12-13(20-14)21(8-18-12)15(22)17-7-9-3-1-5-23-9/h1-6,8H,7H2,(H,17,22)(H2,16,19,20)
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2n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2924-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.072
BindingDB Entry DOI: 10.7270/Q23779KZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM35834
PNG
(pyrimidine-4-carboxamide, 116)
Show SMILES Cc1ccc(o1)-c1cc(nc(N)n1)C(=O)NCc1ccc[nH]1
Show InChI InChI=1S/C15H15N5O2/c1-9-4-5-13(22-9)11-7-12(20-15(16)19-11)14(21)18-8-10-3-2-6-17-10/h2-7,17H,8H2,1H3,(H,18,21)(H2,16,19,20)
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2n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50253995
PNG
(3-(2-Aminobenzyl)-7-(2-furyl)-3H-[1,2,3]triazolo[4...)
Show SMILES Nc1nc(-c2ccco2)c2nnn(Cc3ccccc3N)c2n1
Show InChI InChI=1S/C15H13N7O/c16-10-5-2-1-4-9(10)8-22-14-13(20-21-22)12(18-15(17)19-14)11-6-3-7-23-11/h1-7H,8,16H2,(H2,17,18,19)
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2n/an/an/an/an/an/an/an/a



Vernalis R&D Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting


J Med Chem 52: 33-47 (2009)


Article DOI: 10.1021/jm800961g
BindingDB Entry DOI: 10.7270/Q2XG9R0B
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50377537
PNG
(CHEMBL401973)
Show SMILES COc1cccc(Cn2ncc3c(nc(N)nc23)-c2ccco2)c1
Show InChI InChI=1S/C17H15N5O2/c1-23-12-5-2-4-11(8-12)10-22-16-13(9-19-22)15(20-17(18)21-16)14-6-3-7-24-14/h2-9H,10H2,1H3,(H2,18,20,21)
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2n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2924-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.072
BindingDB Entry DOI: 10.7270/Q23779KZ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50377491
PNG
(CHEMBL259323)
Show SMILES CCc1nc(-c2nc(C)cs2)c2sccc2n1
Show InChI InChI=1S/C12H11N3S2/c1-3-9-14-8-4-5-16-11(8)10(15-9)12-13-7(2)6-17-12/h4-6H,3H2,1-2H3
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2.10n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2920-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.076
BindingDB Entry DOI: 10.7270/Q270829P
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50254000
PNG
(3-(2-Fluorobenzyl)-7-(5-methyl-2-furyl)-3H-[1,2,3]...)
Show SMILES Cc1ccc(o1)-c1nc(N)nc2n(Cc3ccccc3F)nnc12
Show InChI InChI=1S/C16H13FN6O/c1-9-6-7-12(24-9)13-14-15(20-16(18)19-13)23(22-21-14)8-10-4-2-3-5-11(10)17/h2-7H,8H2,1H3,(H2,18,19,20)
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2.10n/an/an/an/an/an/an/an/a



Vernalis R&D Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting


J Med Chem 52: 33-47 (2009)


Article DOI: 10.1021/jm800961g
BindingDB Entry DOI: 10.7270/Q2XG9R0B
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50254262
PNG
(3-(2-Fluorobenzyl)-7-(4-methyl-2-thiazolyl)-3H-[1,...)
Show SMILES Cc1csc(n1)-c1nc(N)nc2n(Cc3ccccc3F)nnc12
Show InChI InChI=1S/C15H12FN7S/c1-8-7-24-14(18-8)12-11-13(20-15(17)19-12)23(22-21-11)6-9-4-2-3-5-10(9)16/h2-5,7H,6H2,1H3,(H2,17,19,20)
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2.20n/an/an/an/an/an/an/an/a



Vernalis R&D Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting


J Med Chem 52: 33-47 (2009)


Article DOI: 10.1021/jm800961g
BindingDB Entry DOI: 10.7270/Q2XG9R0B
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50294507
PNG
(2-amino-6-(furan-2-yl)-N-(2-methylbenzyl)pyrimidin...)
Show SMILES Cc1ccccc1CNC(=O)c1cc(nc(N)n1)-c1ccco1
Show InChI InChI=1S/C17H16N4O2/c1-11-5-2-3-6-12(11)10-19-16(22)14-9-13(20-17(18)21-14)15-7-4-8-23-15/h2-9H,10H2,1H3,(H,19,22)(H2,18,20,21)
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2.20n/an/an/an/an/an/an/an/a



Vernalis (R+D) Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human adenosine A2A receptor


Bioorg Med Chem Lett 19: 2664-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.142
BindingDB Entry DOI: 10.7270/Q2RF5V1M
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50253990
PNG
(7-(2-Furyl)-3-(3-trifluoromethylbenzyl)-3H-[1,2,3]...)
Show SMILES Nc1nc(-c2ccco2)c2nnn(Cc3cccc(c3)C(F)(F)F)c2n1
Show InChI InChI=1S/C16H11F3N6O/c17-16(18,19)10-4-1-3-9(7-10)8-25-14-13(23-24-25)12(21-15(20)22-14)11-5-2-6-26-11/h1-7H,8H2,(H2,20,21,22)
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2.20n/an/an/an/an/an/an/an/a



Vernalis R&D Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting


J Med Chem 52: 33-47 (2009)


Article DOI: 10.1021/jm800961g
BindingDB Entry DOI: 10.7270/Q2XG9R0B
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50254299
PNG
(3-(2,5-Difluorobenzyl)-7-(2-furyl)-3H-[1,2,3]triaz...)
Show SMILES Nc1nc(-c2ccco2)c2nnn(Cc3cc(F)ccc3F)c2n1
Show InChI InChI=1S/C15H10F2N6O/c16-9-3-4-10(17)8(6-9)7-23-14-13(21-22-23)12(19-15(18)20-14)11-2-1-5-24-11/h1-6H,7H2,(H2,18,19,20)
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2.20n/an/an/an/an/an/an/an/a



Vernalis R&D Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting


J Med Chem 52: 33-47 (2009)


Article DOI: 10.1021/jm800961g
BindingDB Entry DOI: 10.7270/Q2XG9R0B
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50253993
PNG
(7-(2-Furyl)-3-(2-thienylmethyl)-3H-[1,2,3]triazolo...)
Show SMILES Nc1nc(-c2ccco2)c2nnn(Cc3cccs3)c2n1
Show InChI InChI=1S/C13H10N6OS/c14-13-15-10(9-4-1-5-20-9)11-12(16-13)19(18-17-11)7-8-3-2-6-21-8/h1-6H,7H2,(H2,14,15,16)
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2.30n/an/an/an/an/an/an/an/a



Vernalis R&D Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting


J Med Chem 52: 33-47 (2009)


Article DOI: 10.1021/jm800961g
BindingDB Entry DOI: 10.7270/Q2XG9R0B
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50253987
PNG
(3-(3-Chlorobenzyl)-7-(2-furyl)-3H-[1,2,3]triazolo[...)
Show SMILES Nc1nc(-c2ccco2)c2nnn(Cc3cccc(Cl)c3)c2n1
Show InChI InChI=1S/C15H11ClN6O/c16-10-4-1-3-9(7-10)8-22-14-13(20-21-22)12(18-15(17)19-14)11-5-2-6-23-11/h1-7H,8H2,(H2,17,18,19)
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2.30n/an/an/an/an/an/an/an/a



Vernalis R&D Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting


J Med Chem 52: 33-47 (2009)


Article DOI: 10.1021/jm800961g
BindingDB Entry DOI: 10.7270/Q2XG9R0B
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50377501
PNG
(CHEMBL402464)
Show SMILES CN(C)c1nc(-c2nccs2)c2sccc2n1
Show InChI InChI=1S/C11H10N4S2/c1-15(2)11-13-7-3-5-16-9(7)8(14-11)10-12-4-6-17-10/h3-6H,1-2H3
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2.30n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity at human adenosine A2A receptor


Bioorg Med Chem Lett 18: 2920-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.076
BindingDB Entry DOI: 10.7270/Q270829P
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50254297
PNG
(3-(2,3-Difluorobenzyl)-7-(2-furyl)-3H-[1,2,3]triaz...)
Show SMILES Nc1nc(-c2ccco2)c2nnn(Cc3cccc(F)c3F)c2n1
Show InChI InChI=1S/C15H10F2N6O/c16-9-4-1-3-8(11(9)17)7-23-14-13(21-22-23)12(19-15(18)20-14)10-5-2-6-24-10/h1-6H,7H2,(H2,18,19,20)
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2.30n/an/an/an/an/an/an/an/a



Vernalis R&D Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting


J Med Chem 52: 33-47 (2009)


Article DOI: 10.1021/jm800961g
BindingDB Entry DOI: 10.7270/Q2XG9R0B
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50254008
PNG
(3-(3-Aminobenzyl)-7-(2-furyl)-3H-[1,2,3]triazolo[4...)
Show SMILES Nc1cccc(Cn2nnc3c(nc(N)nc23)-c2ccco2)c1
Show InChI InChI=1S/C15H13N7O/c16-10-4-1-3-9(7-10)8-22-14-13(20-21-22)12(18-15(17)19-14)11-5-2-6-23-11/h1-7H,8,16H2,(H2,17,18,19)
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2.5n/an/an/an/an/an/an/an/a



Vernalis R&D Ltd

Curated by ChEMBL


Assay Description
Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting


J Med Chem 52: 33-47 (2009)


Article DOI: 10.1021/jm800961g
BindingDB Entry DOI: 10.7270/Q2XG9R0B
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM35833
PNG
(pyrimidine-4-carboxamide, 115)
Show SMILES Cc1ccc(o1)-c1cc(nc(N)n1)C(=O)NCc1cccn1C
Show InChI InChI=1S/C16H17N5O2/c1-10-5-6-14(23-10)12-8-13(20-16(17)19-12)15(22)18-9-11-4-3-7-21(11)2/h3-8H,9H2,1-2H3,(H,18,22)(H2,17,19,20)
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2.5n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM35829
PNG
(pyrimidine-4-carboxamide, 111)
Show SMILES Cc1ccc(o1)-c1cc(nc(N)n1)C(=O)NCc1cccc(C)n1
Show InChI InChI=1S/C17H17N5O2/c1-10-4-3-5-12(20-10)9-19-16(23)14-8-13(21-17(18)22-14)15-7-6-11(2)24-15/h3-8H,9H2,1-2H3,(H,19,23)(H2,18,21,22)
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2.5n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
Binding assays were performed in a total volume of 250 uL, containing radioligand, membranes and test compounds. Following 60 (A2B, A3) or 90 (A1, A2...


Bioorg Med Chem 17: 6590-605 (2009)


Article DOI: 10.1016/j.bmc.2009.07.078
BindingDB Entry DOI: 10.7270/Q27M069H
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50294508
PNG
(2-amino-6-(furan-2-yl)-N-(3-methylbenzyl)pyrimidin...)
Show SMILES Cc1cccc(CNC(=O)c2cc(nc(N)n2)-c2ccco2)c1
Show InChI InChI=1S/C17H16N4O2/c1-11-4-2-5-12(8-11)10-19-16(22)14-9-13(20-17(18)21-14)15-6-3-7-23-15/h2-9H,10H2,1H3,(H,19,22)(H2,18,20,21)
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2.60n/an/an/an/an/an/an/an/a



Vernalis (R+D) Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human adenosine A2A receptor


Bioorg Med Chem Lett 19: 2664-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.142
BindingDB Entry DOI: 10.7270/Q2RF5V1M
More data for this
Ligand-Target Pair
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