Compile Data Set for Download or QSAR

Found 32 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50007867   

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))	BDBM50513547 (CHEMBL4471366) Show SMILES Nc1nc(N\N=C\c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C31H31N7O6/c32-28-25-29(38(18-33-25)30-27(41)26(40)24(15-39)44-30)36-31(35-28)37-34-14-21-11-12-22(42-16-19-7-3-1-4-8-19)23(13-21)43-17-20-9-5-2-6-10-20/h1-14,18,24,26-27,30,39-41H,15-17H2,(H3,32,35,36,37)/b34-14+/t24-,26-,27-,30-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.80	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 Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting ...				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
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50513528 (CHEMBL4440214) Show SMILES Nc1nc(N\N=C\C2CCCC2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C16H23N7O4/c17-13-10-14(21-16(20-13)22-19-5-8-3-1-2-4-8)23(7-18-10)15-12(26)11(25)9(6-24)27-15/h5,7-9,11-12,15,24-26H,1-4,6H2,(H3,17,20,21,22)/b19-5+/t9-,11-,12-,15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.10	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 Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting ...				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
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50513545 (CHEMBL4576915) Show SMILES Nc1nc(N\N=C\c2ccc(OCc3ccc(F)cc3)cc2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C24H24FN7O5/c25-15-5-1-14(2-6-15)11-36-16-7-3-13(4-8-16)9-28-31-24-29-21(26)18-22(30-24)32(12-27-18)23-20(35)19(34)17(10-33)37-23/h1-9,12,17,19-20,23,33-35H,10-11H2,(H3,26,29,30,31)/b28-9+/t17-,19-,20-,23-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.5	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 Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting ...				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
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50513554 (CHEMBL4438487) Show SMILES CC(Cc1ccc(cc1)C(C)C)\C=N\Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |r| Show InChI InChI=1S/C23H31N7O4/c1-12(2)15-6-4-14(5-7-15)8-13(3)9-26-29-23-27-20(24)17-21(28-23)30(11-25-17)22-19(33)18(32)16(10-31)34-22/h4-7,9,11-13,16,18-19,22,31-33H,8,10H2,1-3H3,(H3,24,27,28,29)/b26-9+/t13?,16-,18-,19-,22-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6.30	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 Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting ...				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
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50513553 (CHEMBL4584669) Show SMILES CN(C)c1ccc(\C=N\Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1 |r| Show InChI InChI=1S/C19H24N8O4/c1-26(2)11-5-3-10(4-6-11)7-22-25-19-23-16(20)13-17(24-19)27(9-21-13)18-15(30)14(29)12(8-28)31-18/h3-7,9,12,14-15,18,28-30H,8H2,1-2H3,(H3,20,23,24,25)/b22-7+/t12-,14-,15-,18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6.40	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 Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting ...				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
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50513552 (CHEMBL4458638) Show SMILES Nc1nc(N\N=C\c2ccc3ncccc3c2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C20H20N8O4/c21-17-14-18(28(9-23-14)19-16(31)15(30)13(8-29)32-19)26-20(25-17)27-24-7-10-3-4-12-11(6-10)2-1-5-22-12/h1-7,9,13,15-16,19,29-31H,8H2,(H3,21,25,26,27)/b24-7+/t13-,15-,16-,19-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6.5	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 Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting ...				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
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50513537 (CHEMBL4468448) Show SMILES Nc1nc(N\N=C\c2ccc[nH]2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C15H18N8O4/c16-12-9-13(21-15(20-12)22-19-4-7-2-1-3-17-7)23(6-18-9)14-11(26)10(25)8(5-24)27-14/h1-4,6,8,10-11,14,17,24-26H,5H2,(H3,16,20,21,22)/b19-4+/t8-,10-,11-,14-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8.30	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 Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting ...				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
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50513541 (CHEMBL4533415) Show SMILES Nc1nc(N\N=C\c2ccc(cc2)C#N)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C18H18N8O4/c19-5-9-1-3-10(4-2-9)6-22-25-18-23-15(20)12-16(24-18)26(8-21-12)17-14(29)13(28)11(7-27)30-17/h1-4,6,8,11,13-14,17,27-29H,7H2,(H3,20,23,24,25)/b22-6+/t11-,13-,14-,17-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8.5	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 Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting ...				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
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50513538 (CHEMBL4454157) Show SMILES Nc1nc(N\N=C\c2cccnc2Cl)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C16H17ClN8O4/c17-12-7(2-1-3-19-12)4-21-24-16-22-13(18)9-14(23-16)25(6-20-9)15-11(28)10(27)8(5-26)29-15/h1-4,6,8,10-11,15,26-28H,5H2,(H3,18,22,23,24)/b21-4+/t8-,10-,11-,15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8.70	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 Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting ...				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
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50513531 (CHEMBL4435740) Show SMILES CCCCC\C=C\C=C\C=N\Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |r| Show InChI InChI=1S/C20H29N7O4/c1-2-3-4-5-6-7-8-9-10-23-26-20-24-17(21)14-18(25-20)27(12-22-14)19-16(30)15(29)13(11-28)31-19/h6-10,12-13,15-16,19,28-30H,2-5,11H2,1H3,(H3,21,24,25,26)/b7-6+,9-8+,23-10+/t13-,15-,16-,19-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	18	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 Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting ...				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
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50513551 (CHEMBL4447310) Show SMILES CCCCc1nc(\C=N\Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c(Cl)[nH]1 |r| Show InChI InChI=1S/C18H24ClN9O4/c1-2-3-4-10-23-8(14(19)24-10)5-22-27-18-25-15(20)11-16(26-18)28(7-21-11)17-13(31)12(30)9(6-29)32-17/h5,7,9,12-13,17,29-31H,2-4,6H2,1H3,(H,23,24)(H3,20,25,26,27)/b22-5+/t9-,12-,13-,17-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	18	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 Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting ...				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
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50513550 (CHEMBL4564192) Show SMILES Nc1nc(N\N=C\c2ccc(cc2)-c2ccccc2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C23H23N7O4/c24-20-17-21(30(12-25-17)22-19(33)18(32)16(11-31)34-22)28-23(27-20)29-26-10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-10,12,16,18-19,22,31-33H,11H2,(H3,24,27,28,29)/b26-10+/t16-,18-,19-,22-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	20	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 Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting ...				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
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50513542 (CHEMBL4460556) Show SMILES Nc1nc(N\N=C\c2ccc(cc2)C(F)(F)F)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C18H18F3N7O4/c19-18(20,21)9-3-1-8(2-4-9)5-24-27-17-25-14(22)11-15(26-17)28(7-23-11)16-13(31)12(30)10(6-29)32-16/h1-5,7,10,12-13,16,29-31H,6H2,(H3,22,25,26,27)/b24-5+/t10-,12-,13-,16-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	61	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 Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting ...				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
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50513536 (CHEMBL4542585) Show SMILES Nc1nc(N\N=C\c2ccc(cc2)N(c2ccccc2)c2ccccc2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C29H28N8O4/c30-26-23-27(36(17-31-23)28-25(40)24(39)22(16-38)41-28)34-29(33-26)35-32-15-18-11-13-21(14-12-18)37(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-15,17,22,24-25,28,38-40H,16H2,(H3,30,33,34,35)/b32-15+/t22-,24-,25-,28-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	67	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 Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting ...				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
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50513559 (CHEMBL4468144) Show SMILES Nc1nc(N\N=C\c2cncs2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C14H16N8O4S/c15-11-8-12(20-14(19-11)21-18-2-6-1-16-5-27-6)22(4-17-8)13-10(25)9(24)7(3-23)26-13/h1-2,4-5,7,9-10,13,23-25H,3H2,(H3,15,19,20,21)/b18-2+/t7-,9-,10-,13-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	71	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 Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting ...				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
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50513546 (CHEMBL4526113) Show SMILES COc1cc(\C=N\Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)ccc1OCc1ccccc1 |r| Show InChI InChI=1S/C25H27N7O6/c1-36-17-9-15(7-8-16(17)37-12-14-5-3-2-4-6-14)10-28-31-25-29-22(26)19-23(30-25)32(13-27-19)24-21(35)20(34)18(11-33)38-24/h2-10,13,18,20-21,24,33-35H,11-12H2,1H3,(H3,26,29,30,31)/b28-10+/t18-,20-,21-,24-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	101	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 Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting ...				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
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50513532 (CHEMBL4463100) Show SMILES Nc1nc(N\N=C\c2cccc(OCc3ccccc3)c2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C24H25N7O5/c25-21-18-22(31(13-26-18)23-20(34)19(33)17(11-32)36-23)29-24(28-21)30-27-10-15-7-4-8-16(9-15)35-12-14-5-2-1-3-6-14/h1-10,13,17,19-20,23,32-34H,11-12H2,(H3,25,28,29,30)/b27-10+/t17-,19-,20-,23-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	173	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 Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting ...				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
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50513533 (CHEMBL4453624) Show SMILES Nc1nc(N\N=C\c2ccc(cc2)-c2ccccn2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C22H22N8O4/c23-19-16-20(30(11-25-16)21-18(33)17(32)15(10-31)34-21)28-22(27-19)29-26-9-12-4-6-13(7-5-12)14-3-1-2-8-24-14/h1-9,11,15,17-18,21,31-33H,10H2,(H3,23,27,28,29)/b26-9+/t15-,17-,18-,21-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	208	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 Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting ...				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
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50513535 (CHEMBL4458815) Show SMILES Nc1nc(N\N=C\c2ccc(cc2)-n2ccnc2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C20H21N9O4/c21-17-14-18(29(10-23-14)19-16(32)15(31)13(8-30)33-19)26-20(25-17)27-24-7-11-1-3-12(4-2-11)28-6-5-22-9-28/h1-7,9-10,13,15-16,19,30-32H,8H2,(H3,21,25,26,27)/b24-7+/t13-,15-,16-,19-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	216	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 Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting ...				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
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50513534 (CHEMBL4539755) Show SMILES CCCOc1ccc(\C=N\Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1 |r| Show InChI InChI=1S/C20H25N7O5/c1-2-7-31-12-5-3-11(4-6-12)8-23-26-20-24-17(21)14-18(25-20)27(10-22-14)19-16(30)15(29)13(9-28)32-19/h3-6,8,10,13,15-16,19,28-30H,2,7,9H2,1H3,(H3,21,24,25,26)/b23-8+/t13-,15-,16-,19-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	224	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 Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting ...				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
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50513529 (CHEMBL4451808) Show SMILES Nc1nc(N\N=C\c2ccc(Br)cn2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C16H17BrN8O4/c17-7-1-2-8(19-3-7)4-21-24-16-22-13(18)10-14(23-16)25(6-20-10)15-12(28)11(27)9(5-26)29-15/h1-4,6,9,11-12,15,26-28H,5H2,(H3,18,22,23,24)/b21-4+/t9-,11-,12-,15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	239	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 Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting ...				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
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50513548 (CHEMBL4440287) Show SMILES Nc1nc(N\N=C\c2ccc(cc2)N2CCOCC2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C21H26N8O5/c22-18-15-19(29(11-23-15)20-17(32)16(31)14(10-30)34-20)26-21(25-18)27-24-9-12-1-3-13(4-2-12)28-5-7-33-8-6-28/h1-4,9,11,14,16-17,20,30-32H,5-8,10H2,(H3,22,25,26,27)/b24-9+/t14-,16-,17-,20-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	800	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 Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting ...				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
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50513543 (CHEMBL4449479) Show SMILES Nc1nc(N\N=C\c2ccc(Cl)c(c2)C(F)(F)F)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C18H17ClF3N7O4/c19-9-2-1-7(3-8(9)18(20,21)22)4-25-28-17-26-14(23)11-15(27-17)29(6-24-11)16-13(32)12(31)10(5-30)33-16/h1-4,6,10,12-13,16,30-32H,5H2,(H3,23,26,27,28)/b25-4+/t10-,12-,13-,16-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	801	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 Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting ...				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
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50513558 (CHEMBL4436833) Show SMILES Nc1nc(N\N=C\c2ccccc2C#N)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C18H18N8O4/c19-5-9-3-1-2-4-10(9)6-22-25-18-23-15(20)12-16(24-18)26(8-21-12)17-14(29)13(28)11(7-27)30-17/h1-4,6,8,11,13-14,17,27-29H,7H2,(H3,20,23,24,25)/b22-6+/t11-,13-,14-,17-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.31E+3	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 Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting ...				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
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50513549 (CHEMBL4542582) Show SMILES CC(=O)Nc1ccc(\C=N\Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1 |r| Show InChI InChI=1S/C19H22N8O5/c1-9(29)23-11-4-2-10(3-5-11)6-22-26-19-24-16(20)13-17(25-19)27(8-21-13)18-15(31)14(30)12(7-28)32-18/h2-6,8,12,14-15,18,28,30-31H,7H2,1H3,(H,23,29)(H3,20,24,25,26)/b22-6+/t12-,14-,15-,18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.33E+3	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 Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting ...				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
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50513539 (CHEMBL4552029) Show SMILES COc1ccc(\C=N\Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cn1 |r| Show InChI InChI=1S/C17H20N8O5/c1-29-10-3-2-8(4-19-10)5-21-24-17-22-14(18)11-15(23-17)25(7-20-11)16-13(28)12(27)9(6-26)30-16/h2-5,7,9,12-13,16,26-28H,6H2,1H3,(H3,18,22,23,24)/b21-5+/t9-,12-,13-,16-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.45E+3	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 Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting ...				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
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50513556 (CHEMBL4546278) Show SMILES CCOc1cc(\C=N\Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)ccc1O |r| Show InChI InChI=1S/C19H23N7O6/c1-2-31-11-5-9(3-4-10(11)28)6-22-25-19-23-16(20)13-17(24-19)26(8-21-13)18-15(30)14(29)12(7-27)32-18/h3-6,8,12,14-15,18,27-30H,2,7H2,1H3,(H3,20,23,24,25)/b22-6+/t12-,14-,15-,18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.62E+3	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 Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting ...				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
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50513544 (CHEMBL4570963) Show SMILES COc1cc(\C=N\Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc(OC)c1OC |r| Show InChI InChI=1S/C20H25N7O7/c1-31-10-4-9(5-11(32-2)16(10)33-3)6-23-26-20-24-17(21)13-18(25-20)27(8-22-13)19-15(30)14(29)12(7-28)34-19/h4-6,8,12,14-15,19,28-30H,7H2,1-3H3,(H3,21,24,25,26)/b23-6+/t12-,14-,15-,19-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.50E+3	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 Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting ...				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
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50513555 (CHEMBL4440421) Show SMILES Nc1nc(N\N=C\c2ccc(cc2C(F)(F)F)C(F)(F)F)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C19H17F6N7O4/c20-18(21,22)8-2-1-7(9(3-8)19(23,24)25)4-28-31-17-29-14(26)11-15(30-17)32(6-27-11)16-13(35)12(34)10(5-33)36-16/h1-4,6,10,12-13,16,33-35H,5H2,(H3,26,29,30,31)/b28-4+/t10-,12-,13-,16-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6.28E+3	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 Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting ...				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
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50513557 (CHEMBL4439605) Show SMILES Nc1nc(N\N=C\c2ccc(cc2)N2CCCC2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C21H26N8O4/c22-18-15-19(29(11-23-15)20-17(32)16(31)14(10-30)33-20)26-21(25-18)27-24-9-12-3-5-13(6-4-12)28-7-1-2-8-28/h3-6,9,11,14,16-17,20,30-32H,1-2,7-8,10H2,(H3,22,25,26,27)/b24-9+/t14-,16-,17-,20-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6.63E+3	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 Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting ...				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
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50513540 (CHEMBL4440749) Show SMILES CSCC\C=N\Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |r| Show InChI InChI=1S/C14H21N7O4S/c1-26-4-2-3-17-20-14-18-11(15)8-12(19-14)21(6-16-8)13-10(24)9(23)7(5-22)25-13/h3,6-7,9-10,13,22-24H,2,4-5H2,1H3,(H3,15,18,19,20)/b17-3+/t7-,9-,10-,13-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	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 Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting ...				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
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50513530 (CHEMBL4446422) Show SMILES Nc1nc(N\N=C\c2ccc(o2)-c2ccc(Br)cc2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C21H20BrN7O5/c22-11-3-1-10(2-4-11)13-6-5-12(33-13)7-25-28-21-26-18(23)15-19(27-21)29(9-24-15)20-17(32)16(31)14(8-30)34-20/h1-7,9,14,16-17,20,30-32H,8H2,(H3,23,26,27,28)/b25-7+/t14-,16-,17-,20-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	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 Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting ...				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