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Compile Data Set for Download or QSAR

Found 544 hits with Last Name = 'leonard' and Initial = 's'   
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
D(1A) dopamine receptor


(RAT)		BDBM86180
PNG
(CAS_87075-17-0 | NSC_5018 | SCH 23390 | SCH23390 |...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2C(C1)c1ccccc1
Show InChI InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3
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 0.320n/an/an/an/an/an/an/an/a



Purdue University

Curated by PDSP Ki Database




Bioorg Med Chem 11: 1451-64 (2003)


Article DOI: 10.1016/S0968-0896(02)00561-8
BindingDB Entry DOI: 10.7270/Q2CV4G90
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(RAT)		BDBM86180
PNG
(CAS_87075-17-0 | NSC_5018 | SCH 23390 | SCH23390 |...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2C(C1)c1ccccc1
Show InChI InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3
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 0.690n/an/an/an/an/an/an/an/a



Purdue University

Curated by PDSP Ki Database




Bioorg Med Chem 11: 1451-64 (2003)


Article DOI: 10.1016/S0968-0896(02)00561-8
BindingDB Entry DOI: 10.7270/Q2CV4G90
More data for this
Ligand-Target Pair
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
D(2) dopamine receptor


(Rattus norvegicus (rat))		BDBM50001888
PNG
((chloropromazine) [3-(2-Chloro-phenothiazin-10-yl)...)
Show SMILES CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12
Show InChI InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
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 0.740n/an/an/an/an/an/an/an/a



Purdue University

Curated by PDSP Ki Database




Bioorg Med Chem 11: 1451-64 (2003)


Article DOI: 10.1016/S0968-0896(02)00561-8
BindingDB Entry DOI: 10.7270/Q2CV4G90
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Rattus norvegicus (Rat))		BDBM50001888
PNG
((chloropromazine) [3-(2-Chloro-phenothiazin-10-yl)...)
Show SMILES CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12
Show InChI InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
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 0.900n/an/an/an/an/an/an/an/a



Purdue University

Curated by PDSP Ki Database




Bioorg Med Chem 11: 1451-64 (2003)


Article DOI: 10.1016/S0968-0896(02)00561-8
BindingDB Entry DOI: 10.7270/Q2CV4G90
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
D(1B) dopamine receptor


(RAT)		BDBM86180
PNG
(CAS_87075-17-0 | NSC_5018 | SCH 23390 | SCH23390 |...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2C(C1)c1ccccc1
Show InChI InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3
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 1n/an/an/an/an/an/an/an/a



Purdue University

Curated by PDSP Ki Database




Bioorg Med Chem 11: 1451-64 (2003)


Article DOI: 10.1016/S0968-0896(02)00561-8
BindingDB Entry DOI: 10.7270/Q2CV4G90
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))		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
D(2) dopamine receptor


(Rattus norvegicus (rat))		BDBM50001888
PNG
((chloropromazine) [3-(2-Chloro-phenothiazin-10-yl)...)
Show SMILES CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12
Show InChI InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
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 1.20n/an/an/an/an/an/an/an/a



Purdue University

Curated by PDSP Ki Database




Bioorg Med Chem 11: 1451-64 (2003)


Article DOI: 10.1016/S0968-0896(02)00561-8
BindingDB Entry DOI: 10.7270/Q2CV4G90
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))		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))		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))		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))		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
Cannabinoid receptor 1


(Homo sapiens (Human))		BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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 1.80n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by PDSP Ki Database




Bioorg Med Chem Lett 18: 1199-206 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.133
BindingDB Entry DOI: 10.7270/Q20000N4
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))		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))		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))		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
D(3) dopamine receptor


(Rattus norvegicus (Rat))		BDBM86182
PNG
(Dihydrexidine, 4-methyl-N-propyl)
Show SMILES CCCN1Cc2c(C)cccc2[C@@H]2[C@@H]1CCc1cc(O)c(O)cc21 |r|
Show InChI InChI=1S/C21H25NO2/c1-3-9-22-12-17-13(2)5-4-6-15(17)21-16-11-20(24)19(23)10-14(16)7-8-18(21)22/h4-6,10-11,18,21,23-24H,3,7-9,12H2,1-2H3/t18-,21-/m0/s1
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 2.08n/an/an/an/an/an/an/an/a



Purdue University

Curated by PDSP Ki Database




Bioorg Med Chem 11: 1451-64 (2003)


Article DOI: 10.1016/S0968-0896(02)00561-8
BindingDB Entry DOI: 10.7270/Q2CV4G90
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))		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))		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))		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
D(1A) dopamine receptor


(RAT)		BDBM50049047
PNG
(5,6,6a,7,8,12b-Hexahydro-benzo[a]phenanthridine-10...)
Show SMILES Oc1cc2CCC3NCc4ccccc4C3c2cc1O
Show InChI InChI=1S/C17H17NO2/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)12-4-2-1-3-11(12)9-18-14/h1-4,7-8,14,17-20H,5-6,9H2
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 2.20n/an/an/an/an/an/an/an/a



Purdue University

Curated by PDSP Ki Database




Bioorg Med Chem 11: 1451-64 (2003)


Article DOI: 10.1016/S0968-0896(02)00561-8
BindingDB Entry DOI: 10.7270/Q2CV4G90
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))		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))		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
D(3) dopamine receptor


(Rattus norvegicus (Rat))		BDBM86183
PNG
(Dinapsoline,(+/-)-4-Methyl-N-propyl)
Show SMILES CCCN1C[C@H]2c3ccc(O)c(O)c3Cc3ccc(C)c(C1)c23
Show InChI InChI=1S/C20H23NO2/c1-3-8-21-10-16-12(2)4-5-13-9-15-14(17(11-21)19(13)16)6-7-18(22)20(15)23/h4-7,17,22-23H,3,8-11H2,1-2H3/t17-/m0/s1
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 2.5n/an/an/an/an/an/an/an/a



Purdue University

Curated by PDSP Ki Database




Bioorg Med Chem 11: 1451-64 (2003)


Article DOI: 10.1016/S0968-0896(02)00561-8
BindingDB Entry DOI: 10.7270/Q2CV4G90
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))		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))		BDBM50253999
PNG
(3-(2-Fluorobenzyl)-7-(2-furyl)-3H-[1,2,3]triazolo[...)
Show SMILES Nc1nc(-c2ccco2)c2nnn(Cc3ccccc3F)c2n1
Show InChI InChI=1S/C15H11FN6O/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,8H2,(H2,17,18,19)
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 2.70n/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
D(3) dopamine receptor


(Rattus norvegicus (Rat))		BDBM86178
PNG
((+/-)-2-propyldinapsoline hydrobromide | Dinapsoli...)
Show SMILES CCCN1C[C@H]2c3ccc(O)c(O)c3Cc3cccc(C1)c23
Show InChI InChI=1S/C19H21NO2/c1-2-8-20-10-13-5-3-4-12-9-15-14(16(11-20)18(12)13)6-7-17(21)19(15)22/h3-7,16,21-22H,2,8-11H2,1H3/t16-/m0/s1
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 2.80n/an/an/an/an/an/an/an/a



Purdue University

Curated by PDSP Ki Database




Bioorg Med Chem 11: 1451-64 (2003)


Article DOI: 10.1016/S0968-0896(02)00561-8
BindingDB Entry DOI: 10.7270/Q2CV4G90
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM35784
PNG
(pyrimidine-4-carboxamide, 19 | pyrimidine-4-carbox...)
Show SMILES Cc1cccnc1CNC(=O)c1cc(nc(N)n1)-c1ccco1
Show InChI InChI=1S/C16H15N5O2/c1-10-4-2-6-18-13(10)9-19-15(22)12-8-11(20-16(17)21-12)14-5-3-7-23-14/h2-8H,9H2,1H3,(H,19,22)(H2,17,20,21)
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 2.80n/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))		BDBM35784
PNG
(pyrimidine-4-carboxamide, 19 | pyrimidine-4-carbox...)
Show SMILES Cc1cccnc1CNC(=O)c1cc(nc(N)n1)-c1ccco1
Show InChI InChI=1S/C16H15N5O2/c1-10-4-2-6-18-13(10)9-19-15(22)12-8-11(20-16(17)21-12)14-5-3-7-23-14/h2-8H,9H2,1H3,(H,19,22)(H2,17,20,21)
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PubMed
 2.80n/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))		BDBM50253989
PNG
(7-(2-Furyl)-3-(3-methylbenzyl)-3H-[1,2,3]triazolo[...)
Show SMILES Cc1cccc(Cn2nnc3c(nc(N)nc23)-c2ccco2)c1
Show InChI InChI=1S/C16H14N6O/c1-10-4-2-5-11(8-10)9-22-15-14(20-21-22)13(18-16(17)19-15)12-6-3-7-23-12/h2-8H,9H2,1H3,(H2,17,18,19)
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PubMed
 3n/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))		BDBM50253988
PNG
(7-(2-Furyl)-3-(2-methylbenzyl)-3H-[1,2,3]triazolo[...)
Show SMILES Cc1ccccc1Cn1nnc2c(nc(N)nc12)-c1ccco1
Show InChI InChI=1S/C16H14N6O/c1-10-5-2-3-6-11(10)9-22-15-14(20-21-22)13(18-16(17)19-15)12-7-4-8-23-12/h2-8H,9H2,1H3,(H2,17,18,19)
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PubMed
 3n/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))		BDBM35832
PNG
(pyrimidine-4-carboxamide, 114)
Show SMILES Cc1ccc(o1)-c1cc(nc(N)n1)C(=O)NCc1ccc(C)c(C)n1
Show InChI InChI=1S/C18H19N5O2/c1-10-4-6-13(21-12(10)3)9-20-17(24)15-8-14(22-18(19)23-15)16-7-5-11(2)25-16/h4-8H,9H2,1-3H3,(H,20,24)(H2,19,22,23)
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PubMed
 3n/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))		BDBM35843
PNG
(pyrimidine-4-carboxamide, 28)
Show SMILES Cc1ccc(o1)-c1cc(nc(N)n1)C(=O)NCc1ncccc1C
Show InChI InChI=1S/C17H17N5O2/c1-10-4-3-7-19-14(10)9-20-16(23)13-8-12(21-17(18)22-13)15-6-5-11(2)24-15/h3-8H,9H2,1-2H3,(H,20,23)(H2,18,21,22)
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PubMed
 3n/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))		BDBM35830
PNG
(pyrimidine-4-carboxamide, 112)
Show SMILES Cc1ccc(o1)-c1cc(nc(N)n1)C(=O)NCc1nc(C)ccc1C
Show InChI InChI=1S/C18H19N5O2/c1-10-4-5-11(2)21-15(10)9-20-17(24)14-8-13(22-18(19)23-14)16-7-6-12(3)25-16/h4-8H,9H2,1-3H3,(H,20,24)(H2,19,22,23)
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PubMed
 3n/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))		BDBM50254011
PNG
(3-(4-Amino-2-fluorobenzyl)-7-(2-furyl)-3H-[1,2,3]t...)
Show SMILES Nc1ccc(Cn2nnc3c(nc(N)nc23)-c2ccco2)c(F)c1
Show InChI InChI=1S/C15H12FN7O/c16-10-6-9(17)4-3-8(10)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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PubMed
 3.5n/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))		BDBM35837
PNG
(pyrimidine-4-carboxamide, 119)
Show SMILES CCn1ccnc1CNC(=O)c1cc(nc(N)n1)-c1ccc(C)o1
Show InChI InChI=1S/C16H18N6O2/c1-3-22-7-6-18-14(22)9-19-15(23)12-8-11(20-16(17)21-12)13-5-4-10(2)24-13/h4-8H,3,9H2,1-2H3,(H,19,23)(H2,17,20,21)
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 3.5n/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))		BDBM50254301
PNG
(7-(2-Furyl)-3-(3-nitrobenzyl)-3H-[1,2,3]triazolo[4...)
Show SMILES Nc1nc(-c2ccco2)c2nnn(Cc3cccc(c3)[N+]([O-])=O)c2n1
Show InChI InChI=1S/C15H11N7O3/c16-15-17-12(11-5-2-6-25-11)13-14(18-15)21(20-19-13)8-9-3-1-4-10(7-9)22(23)24/h1-7H,8H2,(H2,16,17,18)
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PubMed
 3.70n/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))		BDBM50254005
PNG
(3-(3-Cyanobenzyl)-7-(2-furyl)-3H-[1,2,3]triazolo[4...)
Show SMILES Nc1nc(-c2ccco2)c2nnn(Cc3cccc(c3)C#N)c2n1
Show InChI InChI=1S/C16H11N7O/c17-8-10-3-1-4-11(7-10)9-23-15-14(21-22-23)13(19-16(18)20-15)12-5-2-6-24-12/h1-7H,9H2,(H2,18,19,20)
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PubMed
 3.90n/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))		BDBM50254304
PNG
(7-(2-Furyl)-3-(3-hydroxybenzyl)-3H-[1,2,3]triazolo...)
Show SMILES Nc1nc(-c2ccco2)c2nnn(Cc3cccc(O)c3)c2n1
Show InChI InChI=1S/C15H12N6O2/c16-15-17-12(11-5-2-6-23-11)13-14(18-15)21(20-19-13)8-9-3-1-4-10(22)7-9/h1-7,22H,8H2,(H2,16,17,18)
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PubMed
 4n/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
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