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PubMed code 20031406

Compile data set for download or QSAR
Found 85 hits of Enzyme Inhibition Constant Data   
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))		BDBM50150766
PNG
((2R,3R,4S,5R)-2-(6-amino-2-((S)-1-hydroxy-3-phenyl...)
Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(N[C@H](CO)Cc3ccccc3)nc12
Show InChI InChI=1S/C21H26N10O4/c1-2-31-28-18(27-29-31)16-14(33)15(34)20(35-16)30-10-23-13-17(22)25-21(26-19(13)30)24-12(9-32)8-11-6-4-3-5-7-11/h3-7,10,12,14-16,20,32-34H,2,8-9H2,1H3,(H3,22,24,25,26)/t12-,14-,15+,16-,20+/m0/s1
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 2.30n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50309479
PNG
(CHEMBL591423 | N-((2S,3S,4R,5R)-5-(6-(2,2-diphenyl...)
Show SMILES CCC(=O)N[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3cn(C)cn3)nc12 |r|
Show InChI InChI=1S/C33H39N9O3/c1-3-27(43)38-25-16-26(30(45)29(25)44)42-20-37-28-31(39-33(40-32(28)42)34-15-14-23-18-41(2)19-36-23)35-17-24(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,18-20,24-26,29-30,44-45H,3,14-17H2,1-2H3,(H,38,43)(H2,34,35,39,40)/t25-,26+,29+,30-/m0/s1
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 4.60n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50309478
PNG
(CHEMBL601514 | N-((2S,3S,4R,5R)-5-(2-(2-(1H-imidaz...)
Show SMILES CCC(=O)N[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3cnc[nH]3)nc12 |r|
Show InChI InChI=1S/C32H37N9O3/c1-2-26(42)38-24-15-25(29(44)28(24)43)41-19-37-27-30(39-32(40-31(27)41)34-14-13-22-16-33-18-36-22)35-17-23(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,16,18-19,23-25,28-29,43-44H,2,13-15,17H2,1H3,(H,33,36)(H,38,42)(H2,34,35,39,40)/t24-,25+,28+,29-/m0/s1
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 5.20n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50309480
PNG
(CHEMBL591356 | N-((2S,3S,4R,5R)-5-(6-(2,2-diphenyl...)
Show SMILES CCC(=O)N[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3cn(CC)cn3)nc12 |r|
Show InChI InChI=1S/C34H41N9O3/c1-3-28(44)39-26-17-27(31(46)30(26)45)43-21-38-29-32(36-18-25(22-11-7-5-8-12-22)23-13-9-6-10-14-23)40-34(41-33(29)43)35-16-15-24-19-42(4-2)20-37-24/h5-14,19-21,25-27,30-31,45-46H,3-4,15-18H2,1-2H3,(H,39,44)(H2,35,36,40,41)/t26-,27+,30+,31-/m0/s1
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 5.20n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50309481
PNG
(CHEMBL592541 | N-((2S,3S,4R,5R)-5-(2-(2-(1-ethyl-1...)
Show SMILES CCC(CC)Nc1nc(NCCc2cn(CC)cn2)nc2n(cnc12)[C@@H]1C[C@H](NC(=O)CC)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C25H39N9O3/c1-5-15(6-2)29-23-20-24(32-25(31-23)26-10-9-16-12-33(8-4)13-27-16)34(14-28-20)18-11-17(21(36)22(18)37)30-19(35)7-3/h12-15,17-18,21-22,36-37H,5-11H2,1-4H3,(H,30,35)(H2,26,29,31,32)/t17-,18+,21+,22-/m0/s1
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 5.40n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50309494
PNG
((1R,2S,3R,5S)-3-(2-(2-(1-ethyl-1H-imidazol-4-yl)et...)
Show SMILES CCC(CC)CNc1nc(NCCc2cn(CC)cn2)nc2n(cnc12)[C@@H]1C[C@@H]([C@@H](O)[C@H]1O)n1cc(CO)cn1 |r|
Show InChI InChI=1S/C27H40N10O3/c1-4-17(5-2)10-29-25-22-26(34-27(33-25)28-8-7-19-13-35(6-3)15-30-19)36(16-31-22)20-9-21(24(40)23(20)39)37-12-18(14-38)11-32-37/h11-13,15-17,20-21,23-24,38-40H,4-10,14H2,1-3H3,(H2,28,29,33,34)/t20-,21+,23+,24-/m1/s1
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 5.40n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50309487
PNG
(CHEMBL601515 | N-((2S,3S,4R,5R)-5-(6-(2,2-diphenyl...)
Show SMILES CC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)C5CCC5)[C@@H](O)[C@H]4O)c3n2)c1 |r|
Show InChI InChI=1S/C37H45N9O3/c1-23(2)45-20-27(40-21-45)16-17-38-37-43-34(39-19-28(24-10-5-3-6-11-24)25-12-7-4-8-13-25)31-35(44-37)46(22-41-31)30-18-29(32(47)33(30)48)42-36(49)26-14-9-15-26/h3-8,10-13,20-23,26,28-30,32-33,47-48H,9,14-19H2,1-2H3,(H,42,49)(H2,38,39,43,44)/t29-,30+,32+,33-/m0/s1
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 7.90n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50309482
PNG
(CHEMBL592540 | N-((2S,3S,4R,5R)-3,4-dihydroxy-5-(2...)
Show SMILES CCC(CC)Nc1nc(NCCc2cn(cn2)C(C)C)nc2n(cnc12)[C@@H]1C[C@H](NC(=O)CC)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C26H41N9O3/c1-6-16(7-2)30-24-21-25(33-26(32-24)27-10-9-17-12-34(13-28-17)15(4)5)35(14-29-21)19-11-18(22(37)23(19)38)31-20(36)8-3/h12-16,18-19,22-23,37-38H,6-11H2,1-5H3,(H,31,36)(H2,27,30,32,33)/t18-,19+,22+,23-/m0/s1
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 8n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50309486
PNG
(CHEMBL589348 | N-((2S,3S,4R,5R)-5-(6-(2,2-diphenyl...)
Show SMILES CC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)C5CC5)[C@@H](O)[C@H]4O)c3n2)c1 |r|
Show InChI InChI=1S/C36H43N9O3/c1-22(2)44-19-26(39-20-44)15-16-37-36-42-33(38-18-27(23-9-5-3-6-10-23)24-11-7-4-8-12-24)30-34(43-36)45(21-40-30)29-17-28(31(46)32(29)47)41-35(48)25-13-14-25/h3-12,19-22,25,27-29,31-32,46-47H,13-18H2,1-2H3,(H,41,48)(H2,37,38,42,43)/t28-,29+,31+,32-/m0/s1
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 16n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50309496
PNG
(CHEMBL591999 | N-((1S,2R,3S,4R)-4-(6-amino-2-(hex-...)
Show SMILES CCCCC#Cc1nc(N)c2ncn([C@@H]3C[C@H](NC(=O)CC)[C@@H](O)[C@H]3O)c2n1 |r|
Show InChI InChI=1S/C19H26N6O3/c1-3-5-6-7-8-13-23-18(20)15-19(24-13)25(10-21-15)12-9-11(16(27)17(12)28)22-14(26)4-2/h10-12,16-17,27-28H,3-6,9H2,1-2H3,(H,22,26)(H2,20,23,24)/t11-,12+,16+,17-/m0/s1
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 18n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM35804
PNG
((CGS21680) 3-(4-{2-[6-Amino-9-(5-ethylcarbamoylmet...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(O)=O)cc3)nc12
Show InChI InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1
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 21n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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 25n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50309484
PNG
(CHEMBL590484 | N-((2S,3S,4R,5R)-5-(6-(2,2-diphenyl...)
Show SMILES CC(C)C(=O)N[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3cn(cn3)C(C)C)nc12 |r|
Show InChI InChI=1S/C36H45N9O3/c1-22(2)35(48)41-28-17-29(32(47)31(28)46)45-21-40-30-33(38-18-27(24-11-7-5-8-12-24)25-13-9-6-10-14-25)42-36(43-34(30)45)37-16-15-26-19-44(20-39-26)23(3)4/h5-14,19-23,27-29,31-32,46-47H,15-18H2,1-4H3,(H,41,48)(H2,37,38,42,43)/t28-,29+,31+,32-/m0/s1
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 27n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50309493
PNG
((2R,3R,4S,5S)-2-(2-(2-(1-ethyl-1H-imidazol-4-yl)et...)
Show SMILES CCC(CC)CNc1nc(NCCc2cn(CC)cn2)nc2n(cnc12)[C@@H]1C[C@@H]([C@@H](O)[C@H]1O)n1cc(CC)cn1 |r|
Show InChI InChI=1S/C28H42N10O2/c1-5-18(6-2)12-30-26-23-27(35-28(34-26)29-10-9-20-15-36(8-4)16-31-20)37(17-32-23)21-11-22(25(40)24(21)39)38-14-19(7-3)13-33-38/h13-18,21-22,24-25,39-40H,5-12H2,1-4H3,(H2,29,30,34,35)/t21-,22+,24+,25-/m1/s1
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 34n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50309492
PNG
((2R,3R,4S,5S)-2-(6-(2,2-diphenylethylamino)-2-(2-(...)
Show SMILES CC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@@H]([C@@H](O)[C@H]4O)n4nnnc4C)c3n2)c1 |r|
Show InChI InChI=1S/C34H40N12O2/c1-21(2)44-18-25(37-19-44)14-15-35-34-39-32(36-17-26(23-10-6-4-7-11-23)24-12-8-5-9-13-24)29-33(40-34)45(20-38-29)27-16-28(31(48)30(27)47)46-22(3)41-42-43-46/h4-13,18-21,26-28,30-31,47-48H,14-17H2,1-3H3,(H2,35,36,39,40)/t27-,28+,30+,31-/m1/s1
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 38n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50309483
PNG
(CHEMBL590718 | N-((2S,3S,4R,5R)-5-(6-(2,2-diphenyl...)
Show SMILES CCCC(=O)N[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3cn(cn3)C(C)C)nc12 |r|
Show InChI InChI=1S/C36H45N9O3/c1-4-11-30(46)41-28-18-29(33(48)32(28)47)45-22-40-31-34(38-19-27(24-12-7-5-8-13-24)25-14-9-6-10-15-25)42-36(43-35(31)45)37-17-16-26-20-44(21-39-26)23(2)3/h5-10,12-15,20-23,27-29,32-33,47-48H,4,11,16-19H2,1-3H3,(H,41,46)(H2,37,38,42,43)/t28-,29+,32+,33-/m0/s1
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 39n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50309495
PNG
((2S,3S,4R,5R)-2-(4-ethyl-1H-1,2,3-triazol-1-yl)-5-...)
Show SMILES CCC(CC)CNc1nc(NCCc2cn(CC)cn2)nc2n(cnc12)[C@@H]1C[C@@H]([C@@H](O)[C@H]1O)n1cc(CC)nn1 |r|
Show InChI InChI=1S/C27H41N11O2/c1-5-17(6-2)12-29-25-22-26(33-27(32-25)28-10-9-19-13-36(8-4)15-30-19)37(16-31-22)20-11-21(24(40)23(20)39)38-14-18(7-3)34-35-38/h13-17,20-21,23-24,39-40H,5-12H2,1-4H3,(H2,28,29,32,33)/t20-,21+,23+,24-/m1/s1
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 48n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50309490
PNG
(2-(4-(2-(9-((2R,3R,4S,5S)-3,4-dihydroxy-5-propiona...)
Show SMILES CCC(=O)N[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3cn(CC(O)=O)cn3)nc12 |r|
Show InChI InChI=1S/C34H39N9O5/c1-2-27(44)39-25-15-26(31(48)30(25)47)43-20-38-29-32(36-16-24(21-9-5-3-6-10-21)22-11-7-4-8-12-22)40-34(41-33(29)43)35-14-13-23-17-42(19-37-23)18-28(45)46/h3-12,17,19-20,24-26,30-31,47-48H,2,13-16,18H2,1H3,(H,39,44)(H,45,46)(H2,35,36,40,41)/t25-,26+,30+,31-/m0/s1
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 97n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50309491
PNG
((2R,3R,4S,5S)-2-(6-(2,2-diphenylethylamino)-2-(2-(...)
Show SMILES CCc1cnn(c1)[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3cn(CC)cn3)nc12 |r|
Show InChI InChI=1S/C36H42N10O2/c1-3-24-18-41-46(20-24)30-17-29(32(47)33(30)48)45-23-40-31-34(38-19-28(25-11-7-5-8-12-25)26-13-9-6-10-14-26)42-36(43-35(31)45)37-16-15-27-21-44(4-2)22-39-27/h5-14,18,20-23,28-30,32-33,47-48H,3-4,15-17,19H2,1-2H3,(H2,37,38,42,43)/t29-,30+,32+,33-/m1/s1
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 146n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50309474
PNG
((2R,3R,4S,5S)-2-(6-amino-2-((S)-1-hydroxy-3-phenyl...)
Show SMILES CCc1cnn(c1)[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(N[C@H](CO)Cc3ccccc3)nc12 |r|
Show InChI InChI=1S/C24H30N8O3/c1-2-14-10-27-32(11-14)18-9-17(20(34)21(18)35)31-13-26-19-22(25)29-24(30-23(19)31)28-16(12-33)8-15-6-4-3-5-7-15/h3-7,10-11,13,16-18,20-21,33-35H,2,8-9,12H2,1H3,(H3,25,28,29,30)/t16-,17+,18-,20-,21+/m0/s1
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 182n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50309473
PNG
((2R,3R,4S,5S)-2-(6-amino-2-((S)-1-hydroxy-3-phenyl...)
Show SMILES Cc1cnn(c1)[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(N[C@H](CO)Cc3ccccc3)nc12 |r|
Show InChI InChI=1S/C23H28N8O3/c1-13-9-26-31(10-13)17-8-16(19(33)20(17)34)30-12-25-18-21(24)28-23(29-22(18)30)27-15(11-32)7-14-5-3-2-4-6-14/h2-6,9-10,12,15-17,19-20,32-34H,7-8,11H2,1H3,(H3,24,27,28,29)/t15-,16+,17-,19-,20+/m0/s1
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 229n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50309485
PNG
(CHEMBL601081 | N-((2S,3S,4R,5R)-5-(6-(2,2-diphenyl...)
Show SMILES CC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)C(C)(C)C)[C@@H](O)[C@H]4O)c3n2)c1 |r|
Show InChI InChI=1S/C37H47N9O3/c1-23(2)45-20-26(40-21-45)16-17-38-36-43-33(39-19-27(24-12-8-6-9-13-24)25-14-10-7-11-15-25)30-34(44-36)46(22-41-30)29-18-28(31(47)32(29)48)42-35(49)37(3,4)5/h6-15,20-23,27-29,31-32,47-48H,16-19H2,1-5H3,(H,42,49)(H2,38,39,43,44)/t28-,29+,31+,32-/m0/s1
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 382n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50309472
PNG
((2R,3R,4S,5S)-2-(6-amino-2-((S)-1-hydroxy-3-phenyl...)
Show SMILES Nc1nc(N[C@H](CO)Cc2ccccc2)nc2n(cnc12)[C@@H]1C[C@@H]([C@@H](O)[C@H]1O)n1cccn1 |r|
Show InChI InChI=1S/C22H26N8O3/c23-20-17-21(28-22(27-20)26-14(11-31)9-13-5-2-1-3-6-13)29(12-24-17)15-10-16(19(33)18(15)32)30-8-4-7-25-30/h1-8,12,14-16,18-19,31-33H,9-11H2,(H3,23,26,27,28)/t14-,15+,16-,18-,19+/m0/s1
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 702n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50309488
PNG
(CHEMBL591286 | N-((2S,3S,4R,5R)-5-(6-(2,2-diphenyl...)
Show SMILES CC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)Cc5ccccc5)[C@@H](O)[C@H]4O)c3n2)c1 |r|
Show InChI InChI=1S/C40H45N9O3/c1-26(2)48-23-30(43-24-48)18-19-41-40-46-38(42-22-31(28-14-8-4-9-15-28)29-16-10-5-11-17-29)35-39(47-40)49(25-44-35)33-21-32(36(51)37(33)52)45-34(50)20-27-12-6-3-7-13-27/h3-17,23-26,31-33,36-37,51-52H,18-22H2,1-2H3,(H,45,50)(H2,41,42,46,47)/t32-,33+,36+,37-/m0/s1
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 1.67E+3n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50309476
PNG
((2R,3R,4S,5S)-2-(6-amino-2-((S)-1-hydroxy-3-phenyl...)
Show SMILES Nc1nc(N[C@H](CO)Cc2ccccc2)nc2n(cnc12)[C@@H]1C[C@@H]([C@@H](O)[C@H]1O)n1ncc2ccccc12 |r|
Show InChI InChI=1S/C26H28N8O3/c27-24-21-25(32-26(31-24)30-17(13-35)10-15-6-2-1-3-7-15)33(14-28-21)19-11-20(23(37)22(19)36)34-18-9-5-4-8-16(18)12-29-34/h1-9,12,14,17,19-20,22-23,35-37H,10-11,13H2,(H3,27,30,31,32)/t17-,19+,20-,22-,23+/m0/s1
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 5.41E+3n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50309489
PNG
(CHEMBL601516 | N-((2S,3S,4R,5R)-5-(6-(2,2-diphenyl...)
Show SMILES CC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)CCc5ccccc5)[C@@H](O)[C@H]4O)c3n2)c1 |r|
Show InChI InChI=1S/C41H47N9O3/c1-27(2)49-24-31(44-25-49)20-21-42-41-47-39(43-23-32(29-14-8-4-9-15-29)30-16-10-5-11-17-30)36-40(48-41)50(26-45-36)34-22-33(37(52)38(34)53)46-35(51)19-18-28-12-6-3-7-13-28/h3-17,24-27,32-34,37-38,52-53H,18-23H2,1-2H3,(H,46,51)(H2,42,43,47,48)/t33-,34+,37+,38-/m0/s1
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 5.47E+3n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50309477
PNG
(1-((2S,3S,4R,5R)-5-(6-amino-2-((S)-1-hydroxy-3-phe...)
Show SMILES Nc1nc(N[C@H](CO)Cc2ccccc2)nc2n(cnc12)[C@@H]1C[C@@H]([C@@H](O)[C@H]1O)n1ccccc1=O |r|
Show InChI InChI=1S/C24H27N7O4/c25-22-19-23(29-24(28-22)27-15(12-32)10-14-6-2-1-3-7-14)31(13-26-19)17-11-16(20(34)21(17)35)30-9-5-4-8-18(30)33/h1-9,13,15-17,20-21,32,34-35H,10-12H2,(H3,25,27,28,29)/t15-,16-,17+,20+,21-/m0/s1
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 5.49E+3n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50309475
PNG
((2R,3R,4S,5S)-2-(6-amino-2-((S)-1-hydroxy-3-phenyl...)
Show SMILES Nc1nc(N[C@H](CO)Cc2ccccc2)nc2n(cnc12)[C@@H]1C[C@@H]([C@@H](O)[C@H]1O)n1cc(cn1)-c1ccccc1 |r|
Show InChI InChI=1S/C28H30N8O3/c29-26-23-27(34-28(33-26)32-20(15-37)11-17-7-3-1-4-8-17)35(16-30-23)21-12-22(25(39)24(21)38)36-14-19(13-31-36)18-9-5-2-6-10-18/h1-10,13-14,16,20-22,24-25,37-39H,11-12,15H2,(H3,29,32,33,34)/t20-,21+,22-,24-,25+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50150766
PNG
((2R,3R,4S,5R)-2-(6-amino-2-((S)-1-hydroxy-3-phenyl...)
Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(N[C@H](CO)Cc3ccccc3)nc12
Show InChI InChI=1S/C21H26N10O4/c1-2-31-28-18(27-29-31)16-14(33)15(34)20(35-16)30-10-23-13-17(22)25-21(26-19(13)30)24-12(9-32)8-11-6-4-3-5-7-11/h3-7,10,12,14-16,20,32-34H,2,8-9H2,1H3,(H3,22,24,25,26)/t12-,14-,15+,16-,20+/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at adenosine A2A receptor in human neutrophils assessed as inhibition of fMLP-induced reactive oxygen species release by chemilumine...

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50309481
PNG
(CHEMBL592541 | N-((2S,3S,4R,5R)-5-(2-(2-(1-ethyl-1...)
Show SMILES CCC(CC)Nc1nc(NCCc2cn(CC)cn2)nc2n(cnc12)[C@@H]1C[C@H](NC(=O)CC)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C25H39N9O3/c1-5-15(6-2)29-23-20-24(32-25(31-23)26-10-9-16-12-33(8-4)13-27-16)34(14-28-20)18-11-17(21(36)22(18)37)30-19(35)7-3/h12-15,17-18,21-22,36-37H,5-11H2,1-4H3,(H,30,35)(H2,26,29,31,32)/t17-,18+,21+,22-/m0/s1
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n/an/a 2.70n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at adenosine A2A receptor in human neutrophils assessed as inhibition of fMLP-induced reactive oxygen species release by chemilumine...

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50309479
PNG
(CHEMBL591423 | N-((2S,3S,4R,5R)-5-(6-(2,2-diphenyl...)
Show SMILES CCC(=O)N[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3cn(C)cn3)nc12 |r|
Show InChI InChI=1S/C33H39N9O3/c1-3-27(43)38-25-16-26(30(45)29(25)44)42-20-37-28-31(39-33(40-32(28)42)34-15-14-23-18-41(2)19-36-23)35-17-24(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,18-20,24-26,29-30,44-45H,3,14-17H2,1-2H3,(H,38,43)(H2,34,35,39,40)/t25-,26+,29+,30-/m0/s1
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n/an/a 4.70n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at adenosine A2A receptor in human neutrophils assessed as inhibition of fMLP-induced reactive oxygen species release by chemilumine...

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50309480
PNG
(CHEMBL591356 | N-((2S,3S,4R,5R)-5-(6-(2,2-diphenyl...)
Show SMILES CCC(=O)N[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3cn(CC)cn3)nc12 |r|
Show InChI InChI=1S/C34H41N9O3/c1-3-28(44)39-26-17-27(31(46)30(26)45)43-21-38-29-32(36-18-25(22-11-7-5-8-12-22)23-13-9-6-10-14-23)40-34(41-33(29)43)35-16-15-24-19-42(4-2)20-37-24/h5-14,19-21,25-27,30-31,45-46H,3-4,15-18H2,1-2H3,(H,39,44)(H2,35,36,40,41)/t26-,27+,30+,31-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at adenosine A2A receptor in human neutrophils assessed as inhibition of fMLP-induced reactive oxygen species release by chemilumine...

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50309494
PNG
((1R,2S,3R,5S)-3-(2-(2-(1-ethyl-1H-imidazol-4-yl)et...)
Show SMILES CCC(CC)CNc1nc(NCCc2cn(CC)cn2)nc2n(cnc12)[C@@H]1C[C@@H]([C@@H](O)[C@H]1O)n1cc(CO)cn1 |r|
Show InChI InChI=1S/C27H40N10O3/c1-4-17(5-2)10-29-25-22-26(34-27(33-25)28-8-7-19-13-35(6-3)15-30-19)36(16-31-22)20-9-21(24(40)23(20)39)37-12-18(14-38)11-32-37/h11-13,15-17,20-21,23-24,38-40H,4-10,14H2,1-3H3,(H2,28,29,33,34)/t20-,21+,23+,24-/m1/s1
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n/an/a 5.30n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at adenosine A2A receptor in human neutrophils assessed as inhibition of fMLP-induced reactive oxygen species release by chemilumine...

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50309478
PNG
(CHEMBL601514 | N-((2S,3S,4R,5R)-5-(2-(2-(1H-imidaz...)
Show SMILES CCC(=O)N[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3cnc[nH]3)nc12 |r|
Show InChI InChI=1S/C32H37N9O3/c1-2-26(42)38-24-15-25(29(44)28(24)43)41-19-37-27-30(39-32(40-31(27)41)34-14-13-22-16-33-18-36-22)35-17-23(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,16,18-19,23-25,28-29,43-44H,2,13-15,17H2,1H3,(H,33,36)(H,38,42)(H2,34,35,39,40)/t24-,25+,28+,29-/m0/s1
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n/an/a 5.90n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at adenosine A2A receptor in human neutrophils assessed as inhibition of fMLP-induced reactive oxygen species release by chemilumine...

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50309482
PNG
(CHEMBL592540 | N-((2S,3S,4R,5R)-3,4-dihydroxy-5-(2...)
Show SMILES CCC(CC)Nc1nc(NCCc2cn(cn2)C(C)C)nc2n(cnc12)[C@@H]1C[C@H](NC(=O)CC)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C26H41N9O3/c1-6-16(7-2)30-24-21-25(33-26(32-24)27-10-9-17-12-34(13-28-17)15(4)5)35(14-29-21)19-11-18(22(37)23(19)38)31-20(36)8-3/h12-16,18-19,22-23,37-38H,6-11H2,1-5H3,(H,31,36)(H2,27,30,32,33)/t18-,19+,22+,23-/m0/s1
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n/an/a 8.30n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at adenosine A2A receptor in human neutrophils assessed as inhibition of fMLP-induced reactive oxygen species release by chemilumine...

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50309496
PNG
(CHEMBL591999 | N-((1S,2R,3S,4R)-4-(6-amino-2-(hex-...)
Show SMILES CCCCC#Cc1nc(N)c2ncn([C@@H]3C[C@H](NC(=O)CC)[C@@H](O)[C@H]3O)c2n1 |r|
Show InChI InChI=1S/C19H26N6O3/c1-3-5-6-7-8-13-23-18(20)15-19(24-13)25(10-21-15)12-9-11(16(27)17(12)28)22-14(26)4-2/h10-12,16-17,27-28H,3-6,9H2,1-2H3,(H,22,26)(H2,20,23,24)/t11-,12+,16+,17-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at adenosine A2A receptor in human neutrophils assessed as inhibition of fMLP-induced reactive oxygen species release by chemilumine...

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at adenosine A2A receptor in human neutrophils assessed as inhibition of fMLP-induced reactive oxygen species release by chemilumine...

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM35804
PNG
((CGS21680) 3-(4-{2-[6-Amino-9-(5-ethylcarbamoylmet...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(O)=O)cc3)nc12
Show InChI InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at adenosine A2A receptor in human neutrophils assessed as inhibition of fMLP-induced reactive oxygen species release by chemilumine...

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50309487
PNG
(CHEMBL601515 | N-((2S,3S,4R,5R)-5-(6-(2,2-diphenyl...)
Show SMILES CC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)C5CCC5)[C@@H](O)[C@H]4O)c3n2)c1 |r|
Show InChI InChI=1S/C37H45N9O3/c1-23(2)45-20-27(40-21-45)16-17-38-37-43-34(39-19-28(24-10-5-3-6-11-24)25-12-7-4-8-13-25)31-35(44-37)46(22-41-31)30-18-29(32(47)33(30)48)42-36(49)26-14-9-15-26/h3-8,10-13,20-23,26,28-30,32-33,47-48H,9,14-19H2,1-2H3,(H,42,49)(H2,38,39,43,44)/t29-,30+,32+,33-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at adenosine A2A receptor in human neutrophils assessed as inhibition of fMLP-induced reactive oxygen species release by chemilumine...

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50309473
PNG
((2R,3R,4S,5S)-2-(6-amino-2-((S)-1-hydroxy-3-phenyl...)
Show SMILES Cc1cnn(c1)[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(N[C@H](CO)Cc3ccccc3)nc12 |r|
Show InChI InChI=1S/C23H28N8O3/c1-13-9-26-31(10-13)17-8-16(19(33)20(17)34)30-12-25-18-21(24)28-23(29-22(18)30)27-15(11-32)7-14-5-3-2-4-6-14/h2-6,9-10,12,15-17,19-20,32-34H,7-8,11H2,1H3,(H3,24,27,28,29)/t15-,16+,17-,19-,20+/m0/s1
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n/an/a 56n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at adenosine A2A receptor in human neutrophils assessed as inhibition of fMLP-induced reactive oxygen species release by chemilumine...

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50309486
PNG
(CHEMBL589348 | N-((2S,3S,4R,5R)-5-(6-(2,2-diphenyl...)
Show SMILES CC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)C5CC5)[C@@H](O)[C@H]4O)c3n2)c1 |r|
Show InChI InChI=1S/C36H43N9O3/c1-22(2)44-19-26(39-20-44)15-16-37-36-42-33(38-18-27(23-9-5-3-6-10-23)24-11-7-4-8-12-24)30-34(43-36)45(21-40-30)29-17-28(31(46)32(29)47)41-35(48)25-13-14-25/h3-12,19-22,25,27-29,31-32,46-47H,13-18H2,1-2H3,(H,41,48)(H2,37,38,42,43)/t28-,29+,31+,32-/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at adenosine A2A receptor in human neutrophils assessed as inhibition of fMLP-induced reactive oxygen species release by chemilumine...

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50309474
PNG
((2R,3R,4S,5S)-2-(6-amino-2-((S)-1-hydroxy-3-phenyl...)
Show SMILES CCc1cnn(c1)[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(N[C@H](CO)Cc3ccccc3)nc12 |r|
Show InChI InChI=1S/C24H30N8O3/c1-2-14-10-27-32(11-14)18-9-17(20(34)21(18)35)31-13-26-19-22(25)29-24(30-23(19)31)28-16(12-33)8-15-6-4-3-5-7-15/h3-7,10-11,13,16-18,20-21,33-35H,2,8-9,12H2,1H3,(H3,25,28,29,30)/t16-,17+,18-,20-,21+/m0/s1
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n/an/a 62n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at adenosine A2A receptor in human neutrophils assessed as inhibition of fMLP-induced reactive oxygen species release by chemilumine...

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50309484
PNG
(CHEMBL590484 | N-((2S,3S,4R,5R)-5-(6-(2,2-diphenyl...)
Show SMILES CC(C)C(=O)N[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3cn(cn3)C(C)C)nc12 |r|
Show InChI InChI=1S/C36H45N9O3/c1-22(2)35(48)41-28-17-29(32(47)31(28)46)45-21-40-30-33(38-18-27(24-11-7-5-8-12-24)25-13-9-6-10-14-25)42-36(43-34(30)45)37-16-15-26-19-44(20-39-26)23(3)4/h5-14,19-23,27-29,31-32,46-47H,15-18H2,1-4H3,(H,41,48)(H2,37,38,42,43)/t28-,29+,31+,32-/m0/s1
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n/an/a 67n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at adenosine A2A receptor in human neutrophils assessed as inhibition of fMLP-induced reactive oxygen species release by chemilumine...

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50309492
PNG
((2R,3R,4S,5S)-2-(6-(2,2-diphenylethylamino)-2-(2-(...)
Show SMILES CC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@@H]([C@@H](O)[C@H]4O)n4nnnc4C)c3n2)c1 |r|
Show InChI InChI=1S/C34H40N12O2/c1-21(2)44-18-25(37-19-44)14-15-35-34-39-32(36-17-26(23-10-6-4-7-11-23)24-12-8-5-9-13-24)29-33(40-34)45(20-38-29)27-16-28(31(48)30(27)47)46-22(3)41-42-43-46/h4-13,18-21,26-28,30-31,47-48H,14-17H2,1-3H3,(H2,35,36,39,40)/t27-,28+,30+,31-/m1/s1
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n/an/a 101n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at adenosine A2A receptor in human neutrophils assessed as inhibition of fMLP-induced reactive oxygen species release by chemilumine...

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50309483
PNG
(CHEMBL590718 | N-((2S,3S,4R,5R)-5-(6-(2,2-diphenyl...)
Show SMILES CCCC(=O)N[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3cn(cn3)C(C)C)nc12 |r|
Show InChI InChI=1S/C36H45N9O3/c1-4-11-30(46)41-28-18-29(33(48)32(28)47)45-22-40-31-34(38-19-27(24-12-7-5-8-13-24)25-14-9-6-10-15-25)42-36(43-35(31)45)37-17-16-26-20-44(21-39-26)23(2)3/h5-10,12-15,20-23,27-29,32-33,47-48H,4,11,16-19H2,1-3H3,(H,41,46)(H2,37,38,42,43)/t28-,29+,32+,33-/m0/s1
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n/an/a 160n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at adenosine A2A receptor in human neutrophils assessed as inhibition of fMLP-induced reactive oxygen species release by chemilumine...

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50309493
PNG
((2R,3R,4S,5S)-2-(2-(2-(1-ethyl-1H-imidazol-4-yl)et...)
Show SMILES CCC(CC)CNc1nc(NCCc2cn(CC)cn2)nc2n(cnc12)[C@@H]1C[C@@H]([C@@H](O)[C@H]1O)n1cc(CC)cn1 |r|
Show InChI InChI=1S/C28H42N10O2/c1-5-18(6-2)12-30-26-23-27(35-28(34-26)29-10-9-20-15-36(8-4)16-31-20)37(17-32-23)21-11-22(25(40)24(21)39)38-14-19(7-3)13-33-38/h13-18,21-22,24-25,39-40H,5-12H2,1-4H3,(H2,29,30,34,35)/t21-,22+,24+,25-/m1/s1
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n/an/a 169n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at adenosine A2A receptor in human neutrophils assessed as inhibition of fMLP-induced reactive oxygen species release by chemilumine...

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50309485
PNG
(CHEMBL601081 | N-((2S,3S,4R,5R)-5-(6-(2,2-diphenyl...)
Show SMILES CC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)C(C)(C)C)[C@@H](O)[C@H]4O)c3n2)c1 |r|
Show InChI InChI=1S/C37H47N9O3/c1-23(2)45-20-26(40-21-45)16-17-38-36-43-33(39-19-27(24-12-8-6-9-13-24)25-14-10-7-11-15-25)30-34(44-36)46(22-41-30)29-18-28(31(47)32(29)48)42-35(49)37(3,4)5/h6-15,20-23,27-29,31-32,47-48H,16-19H2,1-5H3,(H,42,49)(H2,38,39,43,44)/t28-,29+,31+,32-/m0/s1
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n/an/a 542n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at adenosine A2A receptor in human neutrophils assessed as inhibition of fMLP-induced reactive oxygen species release by chemilumine...

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50309481
PNG
(CHEMBL592541 | N-((2S,3S,4R,5R)-5-(2-(2-(1-ethyl-1...)
Show SMILES CCC(CC)Nc1nc(NCCc2cn(CC)cn2)nc2n(cnc12)[C@@H]1C[C@H](NC(=O)CC)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C25H39N9O3/c1-5-15(6-2)29-23-20-24(32-25(31-23)26-10-9-16-12-33(8-4)13-27-16)34(14-28-20)18-11-17(21(36)22(18)37)30-19(35)7-3/h12-15,17-18,21-22,36-37H,5-11H2,1-4H3,(H,30,35)(H2,26,29,31,32)/t17-,18+,21+,22-/m0/s1
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n/an/an/an/a 1.64E+3n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A3 receptor expressed in CHO cells by GTPPgammaS binding assay

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))		BDBM50309481
PNG
(CHEMBL592541 | N-((2S,3S,4R,5R)-5-(2-(2-(1-ethyl-1...)
Show SMILES CCC(CC)Nc1nc(NCCc2cn(CC)cn2)nc2n(cnc12)[C@@H]1C[C@H](NC(=O)CC)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C25H39N9O3/c1-5-15(6-2)29-23-20-24(32-25(31-23)26-10-9-16-12-33(8-4)13-27-16)34(14-28-20)18-11-17(21(36)22(18)37)30-19(35)7-3/h12-15,17-18,21-22,36-37H,5-11H2,1-4H3,(H,30,35)(H2,26,29,31,32)/t17-,18+,21+,22-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as effect on cAMP production by luciferase reporter gene assay

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50309493
PNG
((2R,3R,4S,5S)-2-(2-(2-(1-ethyl-1H-imidazol-4-yl)et...)
Show SMILES CCC(CC)CNc1nc(NCCc2cn(CC)cn2)nc2n(cnc12)[C@@H]1C[C@@H]([C@@H](O)[C@H]1O)n1cc(CC)cn1 |r|
Show InChI InChI=1S/C28H42N10O2/c1-5-18(6-2)12-30-26-23-27(35-28(34-26)29-10-9-20-15-36(8-4)16-31-20)37(17-32-23)21-11-22(25(40)24(21)39)38-14-19(7-3)13-33-38/h13-18,21-22,24-25,39-40H,5-12H2,1-4H3,(H2,29,30,34,35)/t21-,22+,24+,25-/m1/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A3 receptor expressed in CHO cells by GTPPgammaS binding assay

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50309479
PNG
(CHEMBL591423 | N-((2S,3S,4R,5R)-5-(6-(2,2-diphenyl...)
Show SMILES CCC(=O)N[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3cn(C)cn3)nc12 |r|
Show InChI InChI=1S/C33H39N9O3/c1-3-27(43)38-25-16-26(30(45)29(25)44)42-20-37-28-31(39-33(40-32(28)42)34-15-14-23-18-41(2)19-36-23)35-17-24(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,18-20,24-26,29-30,44-45H,3,14-17H2,1-2H3,(H,38,43)(H2,34,35,39,40)/t25-,26+,29+,30-/m0/s1
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n/an/an/an/a 42n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A3 receptor expressed in CHO cells by GTPPgammaS binding assay

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))		BDBM50309494
PNG
((1R,2S,3R,5S)-3-(2-(2-(1-ethyl-1H-imidazol-4-yl)et...)
Show SMILES CCC(CC)CNc1nc(NCCc2cn(CC)cn2)nc2n(cnc12)[C@@H]1C[C@@H]([C@@H](O)[C@H]1O)n1cc(CO)cn1 |r|
Show InChI InChI=1S/C27H40N10O3/c1-4-17(5-2)10-29-25-22-26(34-27(33-25)28-8-7-19-13-35(6-3)15-30-19)36(16-31-22)20-9-21(24(40)23(20)39)37-12-18(14-38)11-32-37/h11-13,15-17,20-21,23-24,38-40H,4-10,14H2,1-3H3,(H2,28,29,33,34)/t20-,21+,23+,24-/m1/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as effect on cAMP production by luciferase reporter gene assay

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50309473
PNG
((2R,3R,4S,5S)-2-(6-amino-2-((S)-1-hydroxy-3-phenyl...)
Show SMILES Cc1cnn(c1)[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(N[C@H](CO)Cc3ccccc3)nc12 |r|
Show InChI InChI=1S/C23H28N8O3/c1-13-9-26-31(10-13)17-8-16(19(33)20(17)34)30-12-25-18-21(24)28-23(29-22(18)30)27-15(11-32)7-14-5-3-2-4-6-14/h2-6,9-10,12,15-17,19-20,32-34H,7-8,11H2,1H3,(H3,24,27,28,29)/t15-,16+,17-,19-,20+/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A1 receptor expressed in CHO cells by GTPPgammaS binding assay

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))		BDBM50309478
PNG
(CHEMBL601514 | N-((2S,3S,4R,5R)-5-(2-(2-(1H-imidaz...)
Show SMILES CCC(=O)N[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3cnc[nH]3)nc12 |r|
Show InChI InChI=1S/C32H37N9O3/c1-2-26(42)38-24-15-25(29(44)28(24)43)41-19-37-27-30(39-32(40-31(27)41)34-14-13-22-16-33-18-36-22)35-17-23(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,16,18-19,23-25,28-29,43-44H,2,13-15,17H2,1H3,(H,33,36)(H,38,42)(H2,34,35,39,40)/t24-,25+,28+,29-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as effect on cAMP production by luciferase reporter gene assay

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50309480
PNG
(CHEMBL591356 | N-((2S,3S,4R,5R)-5-(6-(2,2-diphenyl...)
Show SMILES CCC(=O)N[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3cn(CC)cn3)nc12 |r|
Show InChI InChI=1S/C34H41N9O3/c1-3-28(44)39-26-17-27(31(46)30(26)45)43-21-38-29-32(36-18-25(22-11-7-5-8-12-22)23-13-9-6-10-14-23)40-34(41-33(29)43)35-16-15-24-19-42(4-2)20-37-24/h5-14,19-21,25-27,30-31,45-46H,3-4,15-18H2,1-2H3,(H,39,44)(H2,35,36,40,41)/t26-,27+,30+,31-/m0/s1
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n/an/an/an/a 44n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A3 receptor expressed in CHO cells by GTPPgammaS binding assay

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50309496
PNG
(CHEMBL591999 | N-((1S,2R,3S,4R)-4-(6-amino-2-(hex-...)
Show SMILES CCCCC#Cc1nc(N)c2ncn([C@@H]3C[C@H](NC(=O)CC)[C@@H](O)[C@H]3O)c2n1 |r|
Show InChI InChI=1S/C19H26N6O3/c1-3-5-6-7-8-13-23-18(20)15-19(24-13)25(10-21-15)12-9-11(16(27)17(12)28)22-14(26)4-2/h10-12,16-17,27-28H,3-6,9H2,1-2H3,(H,22,26)(H2,20,23,24)/t11-,12+,16+,17-/m0/s1
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n/an/an/an/a 105n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A3 receptor expressed in CHO cells by GTPPgammaS binding assay

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50309473
PNG
((2R,3R,4S,5S)-2-(6-amino-2-((S)-1-hydroxy-3-phenyl...)
Show SMILES Cc1cnn(c1)[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(N[C@H](CO)Cc3ccccc3)nc12 |r|
Show InChI InChI=1S/C23H28N8O3/c1-13-9-26-31(10-13)17-8-16(19(33)20(17)34)30-12-25-18-21(24)28-23(29-22(18)30)27-15(11-32)7-14-5-3-2-4-6-14/h2-6,9-10,12,15-17,19-20,32-34H,7-8,11H2,1H3,(H3,24,27,28,29)/t15-,16+,17-,19-,20+/m0/s1
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n/an/an/an/a 449n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A3 receptor expressed in CHO cells by GTPPgammaS binding assay

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50309474
PNG
((2R,3R,4S,5S)-2-(6-amino-2-((S)-1-hydroxy-3-phenyl...)
Show SMILES CCc1cnn(c1)[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(N[C@H](CO)Cc3ccccc3)nc12 |r|
Show InChI InChI=1S/C24H30N8O3/c1-2-14-10-27-32(11-14)18-9-17(20(34)21(18)35)31-13-26-19-22(25)29-24(30-23(19)31)28-16(12-33)8-15-6-4-3-5-7-15/h3-7,10-11,13,16-18,20-21,33-35H,2,8-9,12H2,1H3,(H3,25,28,29,30)/t16-,17+,18-,20-,21+/m0/s1
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n/an/an/an/a 776n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A3 receptor expressed in CHO cells by GTPPgammaS binding assay

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))		BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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n/an/an/an/a 38n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as effect on cAMP production by luciferase reporter gene assay

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50309496
PNG
(CHEMBL591999 | N-((1S,2R,3S,4R)-4-(6-amino-2-(hex-...)
Show SMILES CCCCC#Cc1nc(N)c2ncn([C@@H]3C[C@H](NC(=O)CC)[C@@H](O)[C@H]3O)c2n1 |r|
Show InChI InChI=1S/C19H26N6O3/c1-3-5-6-7-8-13-23-18(20)15-19(24-13)25(10-21-15)12-9-11(16(27)17(12)28)22-14(26)4-2/h10-12,16-17,27-28H,3-6,9H2,1-2H3,(H,22,26)(H2,20,23,24)/t11-,12+,16+,17-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A1 receptor expressed in CHO cells by GTPPgammaS binding assay

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50309494
PNG
((1R,2S,3R,5S)-3-(2-(2-(1-ethyl-1H-imidazol-4-yl)et...)
Show SMILES CCC(CC)CNc1nc(NCCc2cn(CC)cn2)nc2n(cnc12)[C@@H]1C[C@@H]([C@@H](O)[C@H]1O)n1cc(CO)cn1 |r|
Show InChI InChI=1S/C27H40N10O3/c1-4-17(5-2)10-29-25-22-26(34-27(33-25)28-8-7-19-13-35(6-3)15-30-19)36(16-31-22)20-9-21(24(40)23(20)39)37-12-18(14-38)11-32-37/h11-13,15-17,20-21,23-24,38-40H,4-10,14H2,1-3H3,(H2,28,29,33,34)/t20-,21+,23+,24-/m1/s1
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n/an/an/an/a 4.10E+3n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A1 receptor expressed in CHO cells by GTPPgammaS binding assay

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50150766
PNG
((2R,3R,4S,5R)-2-(6-amino-2-((S)-1-hydroxy-3-phenyl...)
Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(N[C@H](CO)Cc3ccccc3)nc12
Show InChI InChI=1S/C21H26N10O4/c1-2-31-28-18(27-29-31)16-14(33)15(34)20(35-16)30-10-23-13-17(22)25-21(26-19(13)30)24-12(9-32)8-11-6-4-3-5-7-11/h3-7,10,12,14-16,20,32-34H,2,8-9H2,1H3,(H3,22,24,25,26)/t12-,14-,15+,16-,20+/m0/s1
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n/an/an/an/a 4.20n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A3 receptor expressed in CHO cells by GTPPgammaS binding assay

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50309494
PNG
((1R,2S,3R,5S)-3-(2-(2-(1-ethyl-1H-imidazol-4-yl)et...)
Show SMILES CCC(CC)CNc1nc(NCCc2cn(CC)cn2)nc2n(cnc12)[C@@H]1C[C@@H]([C@@H](O)[C@H]1O)n1cc(CO)cn1 |r|
Show InChI InChI=1S/C27H40N10O3/c1-4-17(5-2)10-29-25-22-26(34-27(33-25)28-8-7-19-13-35(6-3)15-30-19)36(16-31-22)20-9-21(24(40)23(20)39)37-12-18(14-38)11-32-37/h11-13,15-17,20-21,23-24,38-40H,4-10,14H2,1-3H3,(H2,28,29,33,34)/t20-,21+,23+,24-/m1/s1
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n/an/an/an/a 789n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A3 receptor expressed in CHO cells by GTPPgammaS binding assay

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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n/an/an/an/a 63n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A3 receptor expressed in CHO cells by GTPPgammaS binding assay

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM35804
PNG
((CGS21680) 3-(4-{2-[6-Amino-9-(5-ethylcarbamoylmet...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(O)=O)cc3)nc12
Show InChI InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A1 receptor expressed in CHO cells by GTPPgammaS binding assay

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))		BDBM35804
PNG
((CGS21680) 3-(4-{2-[6-Amino-9-(5-ethylcarbamoylmet...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(O)=O)cc3)nc12
Show InChI InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as effect on cAMP production by luciferase reporter gene assay

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50309479
PNG
(CHEMBL591423 | N-((2S,3S,4R,5R)-5-(6-(2,2-diphenyl...)
Show SMILES CCC(=O)N[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3cn(C)cn3)nc12 |r|
Show InChI InChI=1S/C33H39N9O3/c1-3-27(43)38-25-16-26(30(45)29(25)44)42-20-37-28-31(39-33(40-32(28)42)34-15-14-23-18-41(2)19-36-23)35-17-24(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,18-20,24-26,29-30,44-45H,3,14-17H2,1-2H3,(H,38,43)(H2,34,35,39,40)/t25-,26+,29+,30-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A1 receptor expressed in CHO cells by GTPPgammaS binding assay

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))		BDBM50150766
PNG
((2R,3R,4S,5R)-2-(6-amino-2-((S)-1-hydroxy-3-phenyl...)
Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(N[C@H](CO)Cc3ccccc3)nc12
Show InChI InChI=1S/C21H26N10O4/c1-2-31-28-18(27-29-31)16-14(33)15(34)20(35-16)30-10-23-13-17(22)25-21(26-19(13)30)24-12(9-32)8-11-6-4-3-5-7-11/h3-7,10,12,14-16,20,32-34H,2,8-9H2,1H3,(H3,22,24,25,26)/t12-,14-,15+,16-,20+/m0/s1
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n/an/an/an/a 51n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as effect on cAMP production by luciferase reporter gene assay

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50309486
PNG
(CHEMBL589348 | N-((2S,3S,4R,5R)-5-(6-(2,2-diphenyl...)
Show SMILES CC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)C5CC5)[C@@H](O)[C@H]4O)c3n2)c1 |r|
Show InChI InChI=1S/C36H43N9O3/c1-22(2)44-19-26(39-20-44)15-16-37-36-42-33(38-18-27(23-9-5-3-6-10-23)24-11-7-4-8-12-24)30-34(43-36)45(21-40-30)29-17-28(31(46)32(29)47)41-35(48)25-13-14-25/h3-12,19-22,25,27-29,31-32,46-47H,13-18H2,1-2H3,(H,41,48)(H2,37,38,42,43)/t28-,29+,31+,32-/m0/s1
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n/an/an/an/a 357n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A3 receptor expressed in CHO cells by GTPPgammaS binding assay

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50309482
PNG
(CHEMBL592540 | N-((2S,3S,4R,5R)-3,4-dihydroxy-5-(2...)
Show SMILES CCC(CC)Nc1nc(NCCc2cn(cn2)C(C)C)nc2n(cnc12)[C@@H]1C[C@H](NC(=O)CC)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C26H41N9O3/c1-6-16(7-2)30-24-21-25(33-26(32-24)27-10-9-17-12-34(13-28-17)15(4)5)35(14-29-21)19-11-18(22(37)23(19)38)31-20(36)8-3/h12-16,18-19,22-23,37-38H,6-11H2,1-5H3,(H,31,36)(H2,27,30,32,33)/t18-,19+,22+,23-/m0/s1
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n/an/an/an/a 2.52E+3n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A3 receptor expressed in CHO cells by GTPPgammaS binding assay

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50309478
PNG
(CHEMBL601514 | N-((2S,3S,4R,5R)-5-(2-(2-(1H-imidaz...)
Show SMILES CCC(=O)N[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3cnc[nH]3)nc12 |r|
Show InChI InChI=1S/C32H37N9O3/c1-2-26(42)38-24-15-25(29(44)28(24)43)41-19-37-27-30(39-32(40-31(27)41)34-14-13-22-16-33-18-36-22)35-17-23(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,16,18-19,23-25,28-29,43-44H,2,13-15,17H2,1H3,(H,33,36)(H,38,42)(H2,34,35,39,40)/t24-,25+,28+,29-/m0/s1
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n/an/an/an/a 139n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A3 receptor expressed in CHO cells by GTPPgammaS binding assay

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))		BDBM50309474
PNG
((2R,3R,4S,5S)-2-(6-amino-2-((S)-1-hydroxy-3-phenyl...)
Show SMILES CCc1cnn(c1)[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(N[C@H](CO)Cc3ccccc3)nc12 |r|
Show InChI InChI=1S/C24H30N8O3/c1-2-14-10-27-32(11-14)18-9-17(20(34)21(18)35)31-13-26-19-22(25)29-24(30-23(19)31)28-16(12-33)8-15-6-4-3-5-7-15/h3-7,10-11,13,16-18,20-21,33-35H,2,8-9,12H2,1H3,(H3,25,28,29,30)/t16-,17+,18-,20-,21+/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as effect on cAMP production by luciferase reporter gene assay

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50309474
PNG
((2R,3R,4S,5S)-2-(6-amino-2-((S)-1-hydroxy-3-phenyl...)
Show SMILES CCc1cnn(c1)[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(N[C@H](CO)Cc3ccccc3)nc12 |r|
Show InChI InChI=1S/C24H30N8O3/c1-2-14-10-27-32(11-14)18-9-17(20(34)21(18)35)31-13-26-19-22(25)29-24(30-23(19)31)28-16(12-33)8-15-6-4-3-5-7-15/h3-7,10-11,13,16-18,20-21,33-35H,2,8-9,12H2,1H3,(H3,25,28,29,30)/t16-,17+,18-,20-,21+/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A1 receptor expressed in CHO cells by GTPPgammaS binding assay

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))		BDBM50309473
PNG
((2R,3R,4S,5S)-2-(6-amino-2-((S)-1-hydroxy-3-phenyl...)
Show SMILES Cc1cnn(c1)[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(N[C@H](CO)Cc3ccccc3)nc12 |r|
Show InChI InChI=1S/C23H28N8O3/c1-13-9-26-31(10-13)17-8-16(19(33)20(17)34)30-12-25-18-21(24)28-23(29-22(18)30)27-15(11-32)7-14-5-3-2-4-6-14/h2-6,9-10,12,15-17,19-20,32-34H,7-8,11H2,1H3,(H3,24,27,28,29)/t15-,16+,17-,19-,20+/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as effect on cAMP production by luciferase reporter gene assay

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM35804
PNG
((CGS21680) 3-(4-{2-[6-Amino-9-(5-ethylcarbamoylmet...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(O)=O)cc3)nc12
Show InChI InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1
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n/an/an/an/a 613n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A3 receptor expressed in CHO cells by GTPPgammaS binding assay

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50309493
PNG
((2R,3R,4S,5S)-2-(2-(2-(1-ethyl-1H-imidazol-4-yl)et...)
Show SMILES CCC(CC)CNc1nc(NCCc2cn(CC)cn2)nc2n(cnc12)[C@@H]1C[C@@H]([C@@H](O)[C@H]1O)n1cc(CC)cn1 |r|
Show InChI InChI=1S/C28H42N10O2/c1-5-18(6-2)12-30-26-23-27(35-28(34-26)29-10-9-20-15-36(8-4)16-31-20)37(17-32-23)21-11-22(25(40)24(21)39)38-14-19(7-3)13-33-38/h13-18,21-22,24-25,39-40H,5-12H2,1-4H3,(H2,29,30,34,35)/t21-,22+,24+,25-/m1/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A1 receptor expressed in CHO cells by GTPPgammaS binding assay

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50309482
PNG
(CHEMBL592540 | N-((2S,3S,4R,5R)-3,4-dihydroxy-5-(2...)
Show SMILES CCC(CC)Nc1nc(NCCc2cn(cn2)C(C)C)nc2n(cnc12)[C@@H]1C[C@H](NC(=O)CC)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C26H41N9O3/c1-6-16(7-2)30-24-21-25(33-26(32-24)27-10-9-17-12-34(13-28-17)15(4)5)35(14-29-21)19-11-18(22(37)23(19)38)31-20(36)8-3/h12-16,18-19,22-23,37-38H,6-11H2,1-5H3,(H,31,36)(H2,27,30,32,33)/t18-,19+,22+,23-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A1 receptor expressed in CHO cells by GTPPgammaS binding assay

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50309478
PNG
(CHEMBL601514 | N-((2S,3S,4R,5R)-5-(2-(2-(1H-imidaz...)
Show SMILES CCC(=O)N[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(NCCc3cnc[nH]3)nc12 |r|
Show InChI InChI=1S/C32H37N9O3/c1-2-26(42)38-24-15-25(29(44)28(24)43)41-19-37-27-30(39-32(40-31(27)41)34-14-13-22-16-33-18-36-22)35-17-23(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,16,18-19,23-25,28-29,43-44H,2,13-15,17H2,1H3,(H,33,36)(H,38,42)(H2,34,35,39,40)/t24-,25+,28+,29-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A1 receptor expressed in CHO cells by GTPPgammaS binding assay

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50309487
PNG
(CHEMBL601515 | N-((2S,3S,4R,5R)-5-(6-(2,2-diphenyl...)
Show SMILES CC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)C5CCC5)[C@@H](O)[C@H]4O)c3n2)c1 |r|
Show InChI InChI=1S/C37H45N9O3/c1-23(2)45-20-27(40-21-45)16-17-38-37-43-34(39-19-28(24-10-5-3-6-11-24)25-12-7-4-8-13-25)31-35(44-37)46(22-41-31)30-18-29(32(47)33(30)48)42-36(49)26-14-9-15-26/h3-8,10-13,20-23,26,28-30,32-33,47-48H,9,14-19H2,1-2H3,(H,42,49)(H2,38,39,43,44)/t29-,30+,32+,33-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A1 receptor expressed in CHO cells by GTPPgammaS binding assay

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50150766
PNG
((2R,3R,4S,5R)-2-(6-amino-2-((S)-1-hydroxy-3-phenyl...)
Show SMILES CCn1nnc(n1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(N[C@H](CO)Cc3ccccc3)nc12
Show InChI InChI=1S/C21H26N10O4/c1-2-31-28-18(27-29-31)16-14(33)15(34)20(35-16)30-10-23-13-17(22)25-21(26-19(13)30)24-12(9-32)8-11-6-4-3-5-7-11/h3-7,10,12,14-16,20,32-34H,2,8-9H2,1H3,(H3,22,24,25,26)/t12-,14-,15+,16-,20+/m0/s1
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n/an/an/an/a 882n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A1 receptor expressed in CHO cells by GTPPgammaS binding assay

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM21220
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
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n/an/an/an/a 30n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A1 receptor expressed in CHO cells by GTPPgammaS binding assay

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))		BDBM50309487
PNG
(CHEMBL601515 | N-((2S,3S,4R,5R)-5-(6-(2,2-diphenyl...)
Show SMILES CC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)C5CCC5)[C@@H](O)[C@H]4O)c3n2)c1 |r|
Show InChI InChI=1S/C37H45N9O3/c1-23(2)45-20-27(40-21-45)16-17-38-37-43-34(39-19-28(24-10-5-3-6-11-24)25-12-7-4-8-13-25)31-35(44-37)46(22-41-31)30-18-29(32(47)33(30)48)42-36(49)26-14-9-15-26/h3-8,10-13,20-23,26,28-30,32-33,47-48H,9,14-19H2,1-2H3,(H,42,49)(H2,38,39,43,44)/t29-,30+,32+,33-/m0/s1
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n/an/an/an/a 480n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A3 receptor expressed in CHO cells by GTPPgammaS binding assay

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50309486
PNG
(CHEMBL589348 | N-((2S,3S,4R,5R)-5-(6-(2,2-diphenyl...)
Show SMILES CC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)C5CC5)[C@@H](O)[C@H]4O)c3n2)c1 |r|
Show InChI InChI=1S/C36H43N9O3/c1-22(2)44-19-26(39-20-44)15-16-37-36-42-33(38-18-27(23-9-5-3-6-10-23)24-11-7-4-8-12-24)30-34(43-36)45(21-40-30)29-17-28(31(46)32(29)47)41-35(48)25-13-14-25/h3-12,19-22,25,27-29,31-32,46-47H,13-18H2,1-2H3,(H,41,48)(H2,37,38,42,43)/t28-,29+,31+,32-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A1 receptor expressed in CHO cells by GTPPgammaS binding assay

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))		BDBM50309496
PNG
(CHEMBL591999 | N-((1S,2R,3S,4R)-4-(6-amino-2-(hex-...)
Show SMILES CCCCC#Cc1nc(N)c2ncn([C@@H]3C[C@H](NC(=O)CC)[C@@H](O)[C@H]3O)c2n1 |r|
Show InChI InChI=1S/C19H26N6O3/c1-3-5-6-7-8-13-23-18(20)15-19(24-13)25(10-21-15)12-9-11(16(27)17(12)28)22-14(26)4-2/h10-12,16-17,27-28H,3-6,9H2,1-2H3,(H,22,26)(H2,20,23,24)/t11-,12+,16+,17-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as effect on cAMP production by luciferase reporter gene assay

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50309481
PNG
(CHEMBL592541 | N-((2S,3S,4R,5R)-5-(2-(2-(1-ethyl-1...)
Show SMILES CCC(CC)Nc1nc(NCCc2cn(CC)cn2)nc2n(cnc12)[C@@H]1C[C@H](NC(=O)CC)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C25H39N9O3/c1-5-15(6-2)29-23-20-24(32-25(31-23)26-10-9-16-12-33(8-4)13-27-16)34(14-28-20)18-11-17(21(36)22(18)37)30-19(35)7-3/h12-15,17-18,21-22,36-37H,5-11H2,1-4H3,(H,30,35)(H2,26,29,31,32)/t17-,18+,21+,22-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine A1 receptor expressed in CHO cells by GTPPgammaS binding assay

Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%