Found 14 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A2a' and Ligand = 'BDBM14487' Target/Host (Institution) | Ligand | Target/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 | pH | Temp °C |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM14487
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxy...)Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| DrugBank PDB Article PubMed
| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute of Diabetes and Digestive and Kidney Diseases
Curated by ChEMBL
| Assay Description Binding affinity to A2A adenosine receptor |
J Med Chem 55: 538-52 (2012)
Article DOI: 10.1021/jm201461q BindingDB Entry DOI: 10.7270/Q22Z160R |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM14487
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxy...)Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 | PDB MMDB
Reactome pathway KEGG
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| 30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute of Diabetes
Curated by ChEMBL
| Assay Description Displacement of specific [3H]-CGS- 21680 binding to adenosine A2A receptor in rat striatal membranes |
J Med Chem 43: 2196-203 (2000)
BindingDB Entry DOI: 10.7270/Q2ZW1MM5 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM14487
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxy...)Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| 150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00099 BindingDB Entry DOI: 10.7270/Q23200WW |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM14487
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxy...)Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| 700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Engineering Research Center for the Emergency Drug
Curated by ChEMBL
| Assay Description Binding affinity to human recombinant adenosine receptor A2A expressed in CHO cells assessed as inhibitory constant by radioligand competition assay |
Eur J Med Chem 179: 310-324 (2019)
Article DOI: 10.1016/j.ejmech.2019.06.050 BindingDB Entry DOI: 10.7270/Q24B34NM |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM14487
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxy...)Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 | PDB MMDB
Reactome pathway KEGG
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| 4.55E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Warner-Lambert/Parke-Davis Pharmaceutical Research
Curated by PDSP Ki Database
| |
Mol Pharmacol 29: 331-46 (1986)
BindingDB Entry DOI: 10.7270/Q2MK6BDV |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM14487
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxy...)Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 | PDB MMDB
Reactome pathway KEGG
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| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute of Diabetes, Digestive and Kidney Diseases
Curated by PDSP Ki Database
| |
Mol Pharmacol 45: 1101-11 (1994)
BindingDB Entry DOI: 10.7270/Q26Q1VR9 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM14487
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxy...)Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| n/a | n/a | n/a | n/a | 700 | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as increase of intracellular calcium level |
Bioorg Med Chem Lett 20: 4140-6 (2010)
Article DOI: 10.1016/j.bmcl.2010.05.056 BindingDB Entry DOI: 10.7270/Q21Z45DJ |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM14487
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxy...)Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| n/a | n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00099 BindingDB Entry DOI: 10.7270/Q23200WW |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM14487
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxy...)Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| DrugBank PDB Article PubMed
| n/a | n/a | n/a | n/a | 25 | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01414 BindingDB Entry DOI: 10.7270/Q20V8HRB |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM14487
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxy...)Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| DrugBank PDB Article PubMed
| n/a | n/a | n/a | n/a | 700 | n/a | n/a | n/a | n/a |
Roche Research Center
Curated by ChEMBL
| Assay Description Agonist activity at human adenosine A2A receptor expressed in CHO cells |
Bioorg Med Chem Lett 21: 1933-6 (2011)
Article DOI: 10.1016/j.bmcl.2011.02.053 BindingDB Entry DOI: 10.7270/Q2959HWD |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM14487
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxy...)Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| DrugBank PDB Article PubMed
| n/a | n/a | n/a | n/a | 5.75E+3 | n/a | n/a | n/a | n/a |
University of Warwick
Curated by ChEMBL
| Assay Description Agonist activity at human Adenosine A2A receptor expressed in yeast cells coexpressed with chimeric GPA1/Galphas after 16 hrs by beta-galactosidase r... |
J Med Chem 59: 947-64 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01402 BindingDB Entry DOI: 10.7270/Q2FX7CBN |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM14487
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxy...)Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| n/a | n/a | n/a | n/a | 730 | n/a | n/a | n/a | n/a |
Georgia Institute of Technology
Curated by ChEMBL
| Assay Description Agonist activity at human adenosine A2A receptor transfected in CHO cells assessed as changes in cAMP formation in the presence of nitrobenzylthioino... |
J Med Chem 59: 788-809 (2016)
Article DOI: 10.1021/acs.jmedchem.5b00828 BindingDB Entry DOI: 10.7270/Q25M67MM |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM14487
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxy...)Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| DrugBank PDB Article PubMed
| n/a | n/a | n/a | n/a | 700 | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Agonist activity at human recombinant adenosine receptor A2a by cAMP assay |
J Med Chem 57: 3623-50 (2014)
Article DOI: 10.1021/jm4011669 BindingDB Entry DOI: 10.7270/Q28P621J |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM14487
((2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxy...)Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| n/a | n/a | n/a | n/a | 4.00E+4 | n/a | n/a | n/a | n/a |
University of Rhode Island
Curated by ChEMBL
| Assay Description Effective concentration required for cyclic AMP dependent inhibition of blood platelet aggregation for A2 receptor stimulation |
J Med Chem 36: 4113-20 (1994)
BindingDB Entry DOI: 10.7270/Q2B27VXH |
More data for this Ligand-Target Pair | 3D Structure (crystal) |