Compile Data Set for Download or QSAR

Found 21 hits Enz. Inhib. hit(s) with all data for entry = 50044711   

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))	BDBM50026816 (CHEMBL3335523) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)Nc4ccc(OC(C)=O)c(c4)[N+]([O-])=O)cc3)nc12 |r| Show InChI InChI=1S/C31H35N9O9/c1-3-33-29(45)26-24(43)25(44)30(49-26)39-15-35-23-27(32)37-31(38-28(23)39)34-13-12-18-6-4-17(5-7-18)8-11-22(42)36-19-9-10-21(48-16(2)41)20(14-19)40(46)47/h4-7,9-10,14-15,24-26,30,43-44H,3,8,11-13H2,1-2H3,(H,33,45)(H,36,42)(H3,32,34,37,38)/t24-,25+,26-,30+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	23	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 Displacement of [3H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamidoadenosine from human adenosine A2a receptor expressed in HEK293 cell...				ACS Med Chem Lett 5: 1043-8 (2014) Article DOI: 10.1021/ml5002486 BindingDB Entry DOI: 10.7270/Q2VD712G
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM35804 ((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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	70	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 Displacement of [3H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamidoadenosine from human adenosine A2a receptor expressed in HEK293 cell...				ACS Med Chem Lett 5: 1043-8 (2014) Article DOI: 10.1021/ml5002486 BindingDB Entry DOI: 10.7270/Q2VD712G
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50026817 (CHEMBL3335526) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)Nc4ccc(O)c(c4)[N+]([O-])=O)cc3)nc12 |r| Show InChI InChI=1S/C29H33N9O8/c1-2-31-27(43)24-22(41)23(42)28(46-24)37-14-33-21-25(30)35-29(36-26(21)37)32-12-11-16-5-3-15(4-6-16)7-10-20(40)34-17-8-9-19(39)18(13-17)38(44)45/h3-6,8-9,13-14,22-24,28,39,41-42H,2,7,10-12H2,1H3,(H,31,43)(H,34,40)(H3,30,32,35,36)/t22-,23+,24-,28+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	171	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 Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells				ACS Med Chem Lett 5: 1043-8 (2014) Article DOI: 10.1021/ml5002486 BindingDB Entry DOI: 10.7270/Q2VD712G
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50026816 (CHEMBL3335523) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)Nc4ccc(OC(C)=O)c(c4)[N+]([O-])=O)cc3)nc12 |r| Show InChI InChI=1S/C31H35N9O9/c1-3-33-29(45)26-24(43)25(44)30(49-26)39-15-35-23-27(32)37-31(38-28(23)39)34-13-12-18-6-4-17(5-7-18)8-11-22(42)36-19-9-10-21(48-16(2)41)20(14-19)40(46)47/h4-7,9-10,14-15,24-26,30,43-44H,3,8,11-13H2,1-2H3,(H,33,45)(H,36,42)(H3,32,34,37,38)/t24-,25+,26-,30+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	207	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 Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells				ACS Med Chem Lett 5: 1043-8 (2014) Article DOI: 10.1021/ml5002486 BindingDB Entry DOI: 10.7270/Q2VD712G
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50026817 (CHEMBL3335526) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)Nc4ccc(O)c(c4)[N+]([O-])=O)cc3)nc12 |r| Show InChI InChI=1S/C29H33N9O8/c1-2-31-27(43)24-22(41)23(42)28(46-24)37-14-33-21-25(30)35-29(36-26(21)37)32-12-11-16-5-3-15(4-6-16)7-10-20(40)34-17-8-9-19(39)18(13-17)38(44)45/h3-6,8-9,13-14,22-24,28,39,41-42H,2,7,10-12H2,1H3,(H,31,43)(H,34,40)(H3,30,32,35,36)/t22-,23+,24-,28+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	267	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 Displacement of [3H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamidoadenosine from human adenosine A2a receptor expressed in HEK293 cell...				ACS Med Chem Lett 5: 1043-8 (2014) Article DOI: 10.1021/ml5002486 BindingDB Entry DOI: 10.7270/Q2VD712G
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM35804 ((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	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	380	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 Displacement of [3H]R-PIA from human adenosine A1 receptor expressed in CHO cells				ACS Med Chem Lett 5: 1043-8 (2014) Article DOI: 10.1021/ml5002486 BindingDB Entry DOI: 10.7270/Q2VD712G
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50026816 (CHEMBL3335523) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)Nc4ccc(OC(C)=O)c(c4)[N+]([O-])=O)cc3)nc12 |r| Show InChI InChI=1S/C31H35N9O9/c1-3-33-29(45)26-24(43)25(44)30(49-26)39-15-35-23-27(32)37-31(38-28(23)39)34-13-12-18-6-4-17(5-7-18)8-11-22(42)36-19-9-10-21(48-16(2)41)20(14-19)40(46)47/h4-7,9-10,14-15,24-26,30,43-44H,3,8,11-13H2,1-2H3,(H,33,45)(H,36,42)(H3,32,34,37,38)/t24-,25+,26-,30+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	500	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 Displacement of [3H]R-PIA from human adenosine A1 receptor expressed in CHO cells				ACS Med Chem Lett 5: 1043-8 (2014) Article DOI: 10.1021/ml5002486 BindingDB Entry DOI: 10.7270/Q2VD712G
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM35804 ((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	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	570	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 Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells				ACS Med Chem Lett 5: 1043-8 (2014) Article DOI: 10.1021/ml5002486 BindingDB Entry DOI: 10.7270/Q2VD712G
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50026818 (CHEMBL3335524) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)Nc4ccc(OC(=O)CCCCN=[N+]=[N-])c(c4)[N+]([O-])=O)cc3)nc12 |r| Show InChI InChI=1S/C34H40N12O9/c1-2-37-32(51)29-27(49)28(50)33(55-29)45-18-39-26-30(35)42-34(43-31(26)45)38-16-14-20-8-6-19(7-9-20)10-13-24(47)41-21-11-12-23(22(17-21)46(52)53)54-25(48)5-3-4-15-40-44-36/h6-9,11-12,17-18,27-29,33,49-50H,2-5,10,13-16H2,1H3,(H,37,51)(H,41,47)(H3,35,38,42,43)/t27-,28+,29-,33+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.81E+3	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 Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells				ACS Med Chem Lett 5: 1043-8 (2014) Article DOI: 10.1021/ml5002486 BindingDB Entry DOI: 10.7270/Q2VD712G
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50026817 (CHEMBL3335526) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)Nc4ccc(O)c(c4)[N+]([O-])=O)cc3)nc12 |r| Show InChI InChI=1S/C29H33N9O8/c1-2-31-27(43)24-22(41)23(42)28(46-24)37-14-33-21-25(30)35-29(36-26(21)37)32-12-11-16-5-3-15(4-6-16)7-10-20(40)34-17-8-9-19(39)18(13-17)38(44)45/h3-6,8-9,13-14,22-24,28,39,41-42H,2,7,10-12H2,1H3,(H,31,43)(H,34,40)(H3,30,32,35,36)/t22-,23+,24-,28+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.89E+3	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 Displacement of [3H]R-PIA from human adenosine A1 receptor expressed in CHO cells				ACS Med Chem Lett 5: 1043-8 (2014) Article DOI: 10.1021/ml5002486 BindingDB Entry DOI: 10.7270/Q2VD712G
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50026819 (CHEMBL3335525) Show SMILES [H][C@]12CS[C@@H](CCCCC(=O)Oc3ccc(NC(=O)CCc4ccc(CCNc5nc(N)c6ncn([C@@H]7O[C@@H]([C@@H](O)[C@H]7O)C(=O)NCC)c6n5)cc4)cc3[N+]([O-])=O)[C@@]1([H])NC(=O)N2 |r| Show InChI InChI=1S/C39H47N11O10S/c1-2-41-36(55)33-31(53)32(54)37(60-33)49-19-43-30-34(40)47-38(48-35(30)49)42-16-15-21-9-7-20(8-10-21)11-14-27(51)44-22-12-13-25(24(17-22)50(57)58)59-28(52)6-4-3-5-26-29-23(18-61-26)45-39(56)46-29/h7-10,12-13,17,19,23,26,29,31-33,37,53-54H,2-6,11,14-16,18H2,1H3,(H,41,55)(H,44,51)(H2,45,46,56)(H3,40,42,47,48)/t23-,26-,29-,31-,32+,33-,37+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.96E+3	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 Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells				ACS Med Chem Lett 5: 1043-8 (2014) Article DOI: 10.1021/ml5002486 BindingDB Entry DOI: 10.7270/Q2VD712G
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50026819 (CHEMBL3335525) Show SMILES [H][C@]12CS[C@@H](CCCCC(=O)Oc3ccc(NC(=O)CCc4ccc(CCNc5nc(N)c6ncn([C@@H]7O[C@@H]([C@@H](O)[C@H]7O)C(=O)NCC)c6n5)cc4)cc3[N+]([O-])=O)[C@@]1([H])NC(=O)N2 |r| Show InChI InChI=1S/C39H47N11O10S/c1-2-41-36(55)33-31(53)32(54)37(60-33)49-19-43-30-34(40)47-38(48-35(30)49)42-16-15-21-9-7-20(8-10-21)11-14-27(51)44-22-12-13-25(24(17-22)50(57)58)59-28(52)6-4-3-5-26-29-23(18-61-26)45-39(56)46-29/h7-10,12-13,17,19,23,26,29,31-33,37,53-54H,2-6,11,14-16,18H2,1H3,(H,41,55)(H,44,51)(H2,45,46,56)(H3,40,42,47,48)/t23-,26-,29-,31-,32+,33-,37+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.28E+3	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 Displacement of [3H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamidoadenosine from human adenosine A2a receptor expressed in HEK293 cell...				ACS Med Chem Lett 5: 1043-8 (2014) Article DOI: 10.1021/ml5002486 BindingDB Entry DOI: 10.7270/Q2VD712G
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50026818 (CHEMBL3335524) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)Nc4ccc(OC(=O)CCCCN=[N+]=[N-])c(c4)[N+]([O-])=O)cc3)nc12 |r| Show InChI InChI=1S/C34H40N12O9/c1-2-37-32(51)29-27(49)28(50)33(55-29)45-18-39-26-30(35)42-34(43-31(26)45)38-16-14-20-8-6-19(7-9-20)10-13-24(47)41-21-11-12-23(22(17-21)46(52)53)54-25(48)5-3-4-15-40-44-36/h6-9,11-12,17-18,27-29,33,49-50H,2-5,10,13-16H2,1H3,(H,37,51)(H,41,47)(H3,35,38,42,43)/t27-,28+,29-,33+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.36E+3	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 Displacement of [3H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamidoadenosine from human adenosine A2a receptor expressed in HEK293 cell...				ACS Med Chem Lett 5: 1043-8 (2014) Article DOI: 10.1021/ml5002486 BindingDB Entry DOI: 10.7270/Q2VD712G
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50026818 (CHEMBL3335524) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)Nc4ccc(OC(=O)CCCCN=[N+]=[N-])c(c4)[N+]([O-])=O)cc3)nc12 |r| Show InChI InChI=1S/C34H40N12O9/c1-2-37-32(51)29-27(49)28(50)33(55-29)45-18-39-26-30(35)42-34(43-31(26)45)38-16-14-20-8-6-19(7-9-20)10-13-24(47)41-21-11-12-23(22(17-21)46(52)53)54-25(48)5-3-4-15-40-44-36/h6-9,11-12,17-18,27-29,33,49-50H,2-5,10,13-16H2,1H3,(H,37,51)(H,41,47)(H3,35,38,42,43)/t27-,28+,29-,33+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	3.20	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Displacement of [3H]4-[2-[7-amino-2-(2-furyl)-1,2,4-triazolo[1,5-a][1,3,5]triazin-5-yl-amino]ethylphenol from wild type human adenosine A2a receptor ...				ACS Med Chem Lett 5: 1043-8 (2014) Article DOI: 10.1021/ml5002486 BindingDB Entry DOI: 10.7270/Q2VD712G
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50026816 (CHEMBL3335523) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)Nc4ccc(OC(C)=O)c(c4)[N+]([O-])=O)cc3)nc12 |r| Show InChI InChI=1S/C31H35N9O9/c1-3-33-29(45)26-24(43)25(44)30(49-26)39-15-35-23-27(32)37-31(38-28(23)39)34-13-12-18-6-4-17(5-7-18)8-11-22(42)36-19-9-10-21(48-16(2)41)20(14-19)40(46)47/h4-7,9-10,14-15,24-26,30,43-44H,3,8,11-13H2,1-2H3,(H,33,45)(H,36,42)(H3,32,34,37,38)/t24-,25+,26-,30+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Displacement of [3H]4-[2-[7-amino-2-(2-furyl)-1,2,4-triazolo[1,5-a][1,3,5]triazin-5-yl-amino]ethylphenol from wild type human adenosine A2a receptor ...				ACS Med Chem Lett 5: 1043-8 (2014) Article DOI: 10.1021/ml5002486 BindingDB Entry DOI: 10.7270/Q2VD712G
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50026816 (CHEMBL3335523) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)Nc4ccc(OC(C)=O)c(c4)[N+]([O-])=O)cc3)nc12 |r| Show InChI InChI=1S/C31H35N9O9/c1-3-33-29(45)26-24(43)25(44)30(49-26)39-15-35-23-27(32)37-31(38-28(23)39)34-13-12-18-6-4-17(5-7-18)8-11-22(42)36-19-9-10-21(48-16(2)41)20(14-19)40(46)47/h4-7,9-10,14-15,24-26,30,43-44H,3,8,11-13H2,1-2H3,(H,33,45)(H,36,42)(H3,32,34,37,38)/t24-,25+,26-,30+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	3.20	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Displacement of [3H]4-[2-[7-amino-2-(2-furyl)-1,2,4-triazolo[1,5-a][1,3,5]triazin-5-yl-amino]ethylphenol from wild type human adenosine A2a receptor ...				ACS Med Chem Lett 5: 1043-8 (2014) Article DOI: 10.1021/ml5002486 BindingDB Entry DOI: 10.7270/Q2VD712G
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50026816 (CHEMBL3335523) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)Nc4ccc(OC(C)=O)c(c4)[N+]([O-])=O)cc3)nc12 |r| Show InChI InChI=1S/C31H35N9O9/c1-3-33-29(45)26-24(43)25(44)30(49-26)39-15-35-23-27(32)37-31(38-28(23)39)34-13-12-18-6-4-17(5-7-18)8-11-22(42)36-19-9-10-21(48-16(2)41)20(14-19)40(46)47/h4-7,9-10,14-15,24-26,30,43-44H,3,8,11-13H2,1-2H3,(H,33,45)(H,36,42)(H3,32,34,37,38)/t24-,25+,26-,30+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Displacement of [3H]4-[2-[7-amino-2-(2-furyl)-1,2,4-triazolo[1,5-a][1,3,5]triazin-5-yl-amino]ethylphenol from wild type human adenosine A2a receptor ...				ACS Med Chem Lett 5: 1043-8 (2014) Article DOI: 10.1021/ml5002486 BindingDB Entry DOI: 10.7270/Q2VD712G
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM35804 ((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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	4.40	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Displacement of [3H]4-[2-[7-amino-2-(2-furyl)-1,2,4-triazolo[1,5-a][1,3,5]triazin-5-yl-amino]ethylphenol from wild type human adenosine A2a receptor ...				ACS Med Chem Lett 5: 1043-8 (2014) Article DOI: 10.1021/ml5002486 BindingDB Entry DOI: 10.7270/Q2VD712G
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A2a (Homo sapiens (Human))	BDBM35804 ((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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	2.10	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Agonist activity at human adenosine A2a receptor expressed in CHO cells assessed as stimulation of cAMP formation after 24 hrs				ACS Med Chem Lett 5: 1043-8 (2014) Article DOI: 10.1021/ml5002486 BindingDB Entry DOI: 10.7270/Q2VD712G
					More data for this Ligand-Target Pair				3D Structure (crystal)
Alpha-2A adrenergic receptor (Homo sapiens (Human))	BDBM50026816 (CHEMBL3335523) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)Nc4ccc(OC(C)=O)c(c4)[N+]([O-])=O)cc3)nc12 |r| Show InChI InChI=1S/C31H35N9O9/c1-3-33-29(45)26-24(43)25(44)30(49-26)39-15-35-23-27(32)37-31(38-28(23)39)34-13-12-18-6-4-17(5-7-18)8-11-22(42)36-19-9-10-21(48-16(2)41)20(14-19)40(46)47/h4-7,9-10,14-15,24-26,30,43-44H,3,8,11-13H2,1-2H3,(H,33,45)(H,36,42)(H3,32,34,37,38)/t24-,25+,26-,30+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Displacement of [3H]4-[2-[7-amino-2-(2-furyl)-1,2,4-triazolo[1,5-a][1,3,5]triazin-5-yl-amino]ethylphenol from human adenosine A2a receptor K150A muta...				ACS Med Chem Lett 5: 1043-8 (2014) Article DOI: 10.1021/ml5002486 BindingDB Entry DOI: 10.7270/Q2VD712G
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50026816 (CHEMBL3335523) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)Nc4ccc(OC(C)=O)c(c4)[N+]([O-])=O)cc3)nc12 |r| Show InChI InChI=1S/C31H35N9O9/c1-3-33-29(45)26-24(43)25(44)30(49-26)39-15-35-23-27(32)37-31(38-28(23)39)34-13-12-18-6-4-17(5-7-18)8-11-22(42)36-19-9-10-21(48-16(2)41)20(14-19)40(46)47/h4-7,9-10,14-15,24-26,30,43-44H,3,8,11-13H2,1-2H3,(H,33,45)(H,36,42)(H3,32,34,37,38)/t24-,25+,26-,30+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	5.90	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Agonist activity at human adenosine A2a receptor expressed in CHO cells assessed as stimulation of cAMP formation after 24 hrs				ACS Med Chem Lett 5: 1043-8 (2014) Article DOI: 10.1021/ml5002486 BindingDB Entry DOI: 10.7270/Q2VD712G
					More data for this Ligand-Target Pair