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PubMed code 27124340

Compile data set for download or QSAR
Found 10 hits of Enzyme Inhibition Constant Data   
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 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)


Article DOI: 10.1021/acs.jmedchem.6b00142
BindingDB Entry DOI: 10.7270/Q2BC41GQ
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)


Article DOI: 10.1021/acs.jmedchem.6b00142
BindingDB Entry DOI: 10.7270/Q2BC41GQ
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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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)


Article DOI: 10.1021/acs.jmedchem.6b00142
BindingDB Entry DOI: 10.7270/Q2BC41GQ
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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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)


Article DOI: 10.1021/acs.jmedchem.6b00142
BindingDB Entry DOI: 10.7270/Q2BC41GQ
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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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)


Article DOI: 10.1021/acs.jmedchem.6b00142
BindingDB Entry DOI: 10.7270/Q2BC41GQ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(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 3.40E+3n/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 expressed in HEK293 cell membrane by microbeta scintillation ...


J Med Chem 59: 4769-77 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00142
BindingDB Entry DOI: 10.7270/Q2BC41GQ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(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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n/an/a 4.40E+3n/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 expressed in HEK293 cell membrane by microbeta scintillation ...


J Med Chem 59: 4769-77 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00142
BindingDB Entry DOI: 10.7270/Q2BC41GQ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(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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n/an/a 5.10E+3n/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 expressed in HEK293 cell membrane by microbeta scintillation ...


J Med Chem 59: 4769-77 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00142
BindingDB Entry DOI: 10.7270/Q2BC41GQ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(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 5.60E+3n/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 expressed in HEK293 cell membrane by microbeta scintillation ...


J Med Chem 59: 4769-77 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00142
BindingDB Entry DOI: 10.7270/Q2BC41GQ
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(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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n/an/a 8.10E+3n/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 expressed in HEK293 cell membrane by microbeta scintillation ...


J Med Chem 59: 4769-77 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00142
BindingDB Entry DOI: 10.7270/Q2BC41GQ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%