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Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with Target = 'Adenosine A2 receptor' AND taxid = 9606   
Target
(Institution)
LigandTarget
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 A2 receptor


(Homo sapiens (Human)-Homo sapiens (human))
BDBM50180054
PNG
(CHEMBL199824 | [O-methyl-11C]2-{4-[4-(7-methoxynap...)
Show SMILES COc1ccc2cccc(N3CCN(CCCCn4ncc(=O)n(C)c4=O)CC3)c2c1
Show InChI InChI=1S/C23H29N5O3/c1-25-22(29)17-24-28(23(25)30)11-4-3-10-26-12-14-27(15-13-26)21-7-5-6-18-8-9-19(31-2)16-20(18)21/h5-9,16-17H,3-4,10-15H2,1-2H3
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Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Columbia University College of Physicians and Surgeons

Curated by ChEMBL


Assay Description
Binding affinity to adenosine A2 receptor


J Med Chem 49: 125-34 (2006)

More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Homo sapiens (Human)-Homo sapiens (human))
BDBM50182020
PNG
(2-(4-(4-(3-methoxyphenyl)piperazin-1-yl)butyl)-4-m...)
Show SMILES COc1cccc(c1)N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1
Show InChI InChI=1S/C19H27N5O3/c1-21-18(25)15-20-24(19(21)26)9-4-3-8-22-10-12-23(13-11-22)16-6-5-7-17(14-16)27-2/h5-7,14-15H,3-4,8-13H2,1-2H3
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Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Columbia University College of Physicians and Surgeons

Curated by ChEMBL


Assay Description
Binding affinity to adenosine A2 receptor by radioligand binding assay


Bioorg Med Chem Lett 16: 2101-4 (2006)

More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Homo sapiens (Human)-Homo sapiens (human))
BDBM50182282
PNG
(CHEMBL3818905)
Show SMILES OC(=O)C(F)(F)F.CCOc1ccc(CCNc2nc(N)c(nc2Cl)C(=O)N=C(N)N)cc1
Show InChI InChI=1S/C16H20ClN7O2.C2HF3O2/c1-2-26-10-5-3-9(4-6-10)7-8-21-14-12(17)22-11(13(18)23-14)15(25)24-16(19)20;3-2(4,5)1(6)7/h3-6H,2,7-8H2,1H3,(H3,18,21,23)(H4,19,20,24,25);(H,6,7)
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PubMed
n/an/a 50n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM-241,385 from human N-terminal FLAG-tagged adenosine A2A receptor W246A 6.48 mutant expressed in HEK293 cell membrane by microb...


J Med Chem 59: 4769-77 (2016)

More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Homo sapiens (Human)-Homo sapiens (human))
BDBM50182281
PNG
(CHEMBL3818205)
Show SMILES Cl.NC(N)=NC(=O)c1nc(Cl)c(NCCc2ccc3OCOc3c2)nc1N
Show InChI InChI=1S/C15H16ClN7O3.ClH/c16-11-13(22-12(17)10(21-11)14(24)23-15(18)19)20-4-3-7-1-2-8-9(5-7)26-6-25-8;/h1-2,5H,3-4,6H2,(H3,17,20,22)(H4,18,19,23,24);1H
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n/an/a 70n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM-241,385 from human N-terminal FLAG-tagged adenosine A2A receptor W246A 6.48 mutant expressed in HEK293 cell membrane by microb...


J Med Chem 59: 4769-77 (2016)

More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Homo sapiens (Human)-Homo sapiens (human))
BDBM50182283
PNG
(CHEMBL3819313)
Show SMILES Cl.COc1ccc(CCNc2nc(N)c(nc2Cl)C(=O)N=C(N)N)cc1
Show InChI InChI=1S/C15H18ClN7O2.ClH/c1-25-9-4-2-8(3-5-9)6-7-20-13-11(16)21-10(12(17)22-13)14(24)23-15(18)19;/h2-5H,6-7H2,1H3,(H3,17,20,22)(H4,18,19,23,24);1H
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PC sid
UniChem
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PubMed
n/an/a 120n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM-241,385 from human N-terminal FLAG-tagged adenosine A2A receptor W246A 6.48 mutant expressed in HEK293 cell membrane by microb...


J Med Chem 59: 4769-77 (2016)

More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Homo sapiens (Human)-Homo sapiens (human))
BDBM50182284
PNG
(CHEMBL3818888)
Show SMILES Cl.COc1cccc(CCNc2nc(N)c(nc2Cl)C(=O)N=C(N)N)c1
Show InChI InChI=1S/C15H18ClN7O2.ClH/c1-25-9-4-2-3-8(7-9)5-6-20-13-11(16)21-10(12(17)22-13)14(24)23-15(18)19;/h2-4,7H,5-6H2,1H3,(H3,17,20,22)(H4,18,19,23,24);1H
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PC sid
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PubMed
n/an/a 250n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM-241,385 from human N-terminal FLAG-tagged adenosine A2A receptor W246A 6.48 mutant expressed in HEK293 cell membrane by microb...


J Med Chem 59: 4769-77 (2016)

More data for this
Ligand-Target Pair
Adenosine A2 receptor


(Homo sapiens (Human)-Homo sapiens (human))
BDBM81818
PNG
(CAS_1794 | CHEMBL1909810 | HMA | NSC_1794)
Show SMILES NC(=N)NC(=O)c1nc(Cl)c(nc1N)N1CCCCCC1
Show InChI InChI=1S/C12H18ClN7O/c13-8-10(20-5-3-1-2-4-6-20)18-9(14)7(17-8)11(21)19-12(15)16/h1-6H2,(H2,14,18)(H4,15,16,19,21)
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PC sid
UniChem

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PubMed
n/an/a 270n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM-241,385 from human N-terminal FLAG-tagged adenosine A2A receptor W246A 6.48 mutant expressed in HEK293 cell membrane by microb...


J Med Chem 59: 4769-77 (2016)

More data for this
Ligand-Target Pair