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Compile Data Set for Download or QSAR

Found 82 hits Enz. Inhib. hit(s) with all data for entry = 50007867   
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))		BDBM50513547
PNG
(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
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 1.80n/an/an/an/an/an/an/an/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 A1


(Homo sapiens (Human))		BDBM50513531
PNG
(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
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 2n/an/an/an/an/an/an/an/a



National Engineering Research Center for the Emergency Drug

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human cloned adenosine receptor A1 expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta counting meth...

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 A1


(Homo sapiens (Human))		BDBM50513548
PNG
(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
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 2.5n/an/an/an/an/an/an/an/a



National Engineering Research Center for the Emergency Drug

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human cloned adenosine receptor A1 expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta counting meth...

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 A1


(Homo sapiens (Human))		BDBM50513539
PNG
(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
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 2.60n/an/an/an/an/an/an/an/a



National Engineering Research Center for the Emergency Drug

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human cloned adenosine receptor A1 expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta counting meth...

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 A1


(Homo sapiens (Human))		BDBM50513558
PNG
(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
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 2.90n/an/an/an/an/an/an/an/a



National Engineering Research Center for the Emergency Drug

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human cloned adenosine receptor A1 expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta counting meth...

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
PNG
(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
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 4.10n/an/an/an/an/an/an/an/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 A1


(Homo sapiens (Human))		BDBM50513541
PNG
(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
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 4.10n/an/an/an/an/an/an/an/a



National Engineering Research Center for the Emergency Drug

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human cloned adenosine receptor A1 expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta counting meth...

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 A1


(Homo sapiens (Human))		BDBM50513530
PNG
(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
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 4.5n/an/an/an/an/an/an/an/a



National Engineering Research Center for the Emergency Drug

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human cloned adenosine receptor A1 expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta counting meth...

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 A1


(Homo sapiens (Human))		BDBM50513538
PNG
(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
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 4.60n/an/an/an/an/an/an/an/a



National Engineering Research Center for the Emergency Drug

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human cloned adenosine receptor A1 expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta counting meth...

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 A1


(Homo sapiens (Human))		BDBM50513529
PNG
(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
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 4.70n/an/an/an/an/an/an/an/a



National Engineering Research Center for the Emergency Drug

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human cloned adenosine receptor A1 expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta counting meth...

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 A1


(Homo sapiens (Human))		BDBM50513557
PNG
(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
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 5.10n/an/an/an/an/an/an/an/a



National Engineering Research Center for the Emergency Drug

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human cloned adenosine receptor A1 expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta counting meth...

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
PNG
(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
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 5.5n/an/an/an/an/an/an/an/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 A1


(Homo sapiens (Human))		BDBM50513528
PNG
(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
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 5.60n/an/an/an/an/an/an/an/a



National Engineering Research Center for the Emergency Drug

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human cloned adenosine receptor A1 expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta counting meth...

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
PNG
(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
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 6.30n/an/an/an/an/an/an/an/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
PNG
(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
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 6.40n/an/an/an/an/an/an/an/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
PNG
(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
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 6.5n/an/an/an/an/an/an/an/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 A1


(Homo sapiens (Human))		BDBM50513537
PNG
(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
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 8n/an/an/an/an/an/an/an/a



National Engineering Research Center for the Emergency Drug

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human cloned adenosine receptor A1 expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta counting meth...

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
PNG
(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
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 8.30n/an/an/an/an/an/an/an/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
PNG
(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
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 8.5n/an/an/an/an/an/an/an/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
PNG
(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
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 8.70n/an/an/an/an/an/an/an/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 A1


(Homo sapiens (Human))		BDBM50513552
PNG
(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
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 9.80n/an/an/an/an/an/an/an/a



National Engineering Research Center for the Emergency Drug

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human cloned adenosine receptor A1 expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta counting meth...

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 A1


(Homo sapiens (Human))		BDBM50513551
PNG
(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
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 12n/an/an/an/an/an/an/an/a



National Engineering Research Center for the Emergency Drug

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human cloned adenosine receptor A1 expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta counting meth...

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 A1


(Homo sapiens (Human))		BDBM50513532
PNG
(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
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 13n/an/an/an/an/an/an/an/a



National Engineering Research Center for the Emergency Drug

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human cloned adenosine receptor A1 expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta counting meth...

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
PNG
(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
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 18n/an/an/an/an/an/an/an/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
PNG
(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
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 18n/an/an/an/an/an/an/an/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))		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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 20n/an/an/an/an/an/an/an/a



National Engineering Research Center for the Emergency Drug

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine receptor A2A

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
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50513550
PNG
(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
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 20n/an/an/an/an/an/an/an/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 A1


(Homo sapiens (Human))		BDBM50513559
PNG
(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
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 22n/an/an/an/an/an/an/an/a



National Engineering Research Center for the Emergency Drug

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human cloned adenosine receptor A1 expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta counting meth...

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))		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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 27n/an/an/an/an/an/an/an/a



National Engineering Research Center for the Emergency Drug

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine receptor A2A

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
3D Structure (crystal)
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50513542
PNG
(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
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 37n/an/an/an/an/an/an/an/a



National Engineering Research Center for the Emergency Drug

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human cloned adenosine receptor A1 expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta counting meth...

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
PNG
(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
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 61n/an/an/an/an/an/an/an/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
PNG
(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
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 67n/an/an/an/an/an/an/an/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 A1


(Homo sapiens (Human))		BDBM50513545
PNG
(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
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 70n/an/an/an/an/an/an/an/a



National Engineering Research Center for the Emergency Drug

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from human cloned adenosine receptor A1 expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta counting meth...

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
PNG
(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
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 71n/an/an/an/an/an/an/an/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
PNG
(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
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 101n/an/an/an/an/an/an/an/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
PNG
(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
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 173n/an/an/an/an/an/an/an/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
PNG
(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
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 208n/an/an/an/an/an/an/an/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
PNG
(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
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 216n/an/an/an/an/an/an/an/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
PNG
(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
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 224n/an/an/an/an/an/an/an/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
PNG
(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
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 239n/an/an/an/an/an/an/an/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 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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 290n/an/an/an/an/an/an/an/a



National Engineering Research Center for the Emergency Drug

Curated by ChEMBL


Assay Description
Agonist activity at human adenosine receptor A1

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))		BDBM14487
PNG
((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
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 700n/an/an/an/an/an/an/an/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
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))		BDBM50513548
PNG
(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
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 800n/an/an/an/an/an/an/an/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
PNG
(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
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 801n/an/an/an/an/an/an/an/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))		BDBM50119132
PNG
(1-[6-Amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-hydrox...)
Show SMILES CNC(=O)c1cnn(c1)-c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C15H18N8O5/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21)/t7-,9-,10-,14-/m1/s1
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 1.27E+3n/an/an/an/an/an/an/an/a



National Engineering Research Center for the Emergency Drug

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 2 hrs by radioligand competitive bind...

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
PNG
(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
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 1.31E+3n/an/an/an/an/an/an/an/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
PNG
(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
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 1.33E+3n/an/an/an/an/an/an/an/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
PNG
(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
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 1.45E+3n/an/an/an/an/an/an/an/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
PNG
(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
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 1.62E+3n/an/an/an/an/an/an/an/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
PNG
(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
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 5.50E+3n/an/an/an/an/an/an/an/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
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