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PubMed code 26513641

Compile data set for download or QSAR
Found 14 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 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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PDB
Article
PubMed
503n/an/an/an/an/an/an/an/a



Universit£ de Lille

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM24135 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by scintillation counting


Eur J Med Chem 106: 15-25 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.030
BindingDB Entry DOI: 10.7270/Q2K64N3P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50499695
PNG
(CHEMBL3740969)
Show SMILES Cl.[H][C@]12CN(CCCCc3ccccc3)C(=N)N1Cc1ccccc1C2 |r|
Show InChI InChI=1S/C21H25N3.ClH/c22-21-23(13-7-6-10-17-8-2-1-3-9-17)16-20-14-18-11-4-5-12-19(18)15-24(20)21;/h1-5,8-9,11-12,20,22H,6-7,10,13-16H2;1H/t20-;/m0./s1
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3.50E+4n/an/an/an/an/an/an/an/a



Universit£ de Lille

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM24135 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by scintillation counting


Eur J Med Chem 106: 15-25 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.030
BindingDB Entry DOI: 10.7270/Q2K64N3P
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50499688
PNG
(CHEMBL3741465)
Show SMILES [H][C@@]12Cc3ccccc3CN1C(=O)N(Cc1ccccc1)C2=O |r|
Show InChI InChI=1S/C18H16N2O2/c21-17-16-10-14-8-4-5-9-15(14)12-19(16)18(22)20(17)11-13-6-2-1-3-7-13/h1-9,16H,10-12H2/t16-/m0/s1
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4.40E+4n/an/an/an/an/an/an/an/a



Universit£ de Lille

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM24135 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by scintillation counting


Eur J Med Chem 106: 15-25 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.030
BindingDB Entry DOI: 10.7270/Q2K64N3P
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50499696
PNG
(CHEMBL3741290)
Show SMILES Cl.[H][C@]12CN(Cc3ccccc3)C(=N)N1Cc1ccccc1C2 |r|
Show InChI InChI=1S/C18H19N3.ClH/c19-18-20(11-14-6-2-1-3-7-14)13-17-10-15-8-4-5-9-16(15)12-21(17)18;/h1-9,17,19H,10-13H2;1H/t17-;/m0./s1
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6.40E+4n/an/an/an/an/an/an/an/a



Universit£ de Lille

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM24135 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by scintillation counting


Eur J Med Chem 106: 15-25 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.030
BindingDB Entry DOI: 10.7270/Q2K64N3P
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50499699
PNG
(CHEMBL3740794)
Show SMILES Cl.Cl.[H][C@]12CN(CCN3CCOCC3)C(=N)N1Cc1ccccc1C2 |r|
Show InChI InChI=1S/C17H24N4O.2ClH/c18-17-20(6-5-19-7-9-22-10-8-19)13-16-11-14-3-1-2-4-15(14)12-21(16)17;;/h1-4,16,18H,5-13H2;2*1H/t16-;;/m0../s1
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>2.00E+5n/an/an/an/an/an/an/an/a



Universit£ de Lille

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM24135 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by scintillation counting


Eur J Med Chem 106: 15-25 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.030
BindingDB Entry DOI: 10.7270/Q2K64N3P
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50499697
PNG
(CHEMBL3742187)
Show SMILES Cl.[H][C@]12CN(Cc3ccccc3)C(=N)N1CCCC2 |r|
Show InChI InChI=1S/C14H19N3.ClH/c15-14-16(10-12-6-2-1-3-7-12)11-13-8-4-5-9-17(13)14;/h1-3,6-7,13,15H,4-5,8-11H2;1H/t13-;/m0./s1
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>2.00E+5n/an/an/an/an/an/an/an/a



Universit£ de Lille

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM24135 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by scintillation counting


Eur J Med Chem 106: 15-25 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.030
BindingDB Entry DOI: 10.7270/Q2K64N3P
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50499693
PNG
(CHEMBL3741891)
Show SMILES Cl.N=C1N[C@@H](Cc2ccccc2)CN1Cc1ccccc1 |r|
Show InChI InChI=1S/C17H19N3.ClH/c18-17-19-16(11-14-7-3-1-4-8-14)13-20(17)12-15-9-5-2-6-10-15;/h1-10,16H,11-13H2,(H2,18,19);1H/t16-;/m0./s1
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>2.00E+5n/an/an/an/an/an/an/an/a



Universit£ de Lille

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM24135 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by scintillation counting


Eur J Med Chem 106: 15-25 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.030
BindingDB Entry DOI: 10.7270/Q2K64N3P
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50499698
PNG
(CHEMBL3741961)
Show SMILES Cl.COc1ccc(C[C@H]2CN(Cc3ccccc3)C(=N)N2)cc1 |r|
Show InChI InChI=1S/C18H21N3O.ClH/c1-22-17-9-7-14(8-10-17)11-16-13-21(18(19)20-16)12-15-5-3-2-4-6-15;/h2-10,16H,11-13H2,1H3,(H2,19,20);1H/t16-;/m0./s1
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>2.00E+5n/an/an/an/an/an/an/an/a



Universit£ de Lille

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM24135 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by scintillation counting


Eur J Med Chem 106: 15-25 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.030
BindingDB Entry DOI: 10.7270/Q2K64N3P
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50499692
PNG
(CHEMBL3740409)
Show SMILES Cl.CN1C(Cc2ccccc2)CN(Cc2ccccc2)C1=N
Show InChI InChI=1S/C18H21N3.ClH/c1-20-17(12-15-8-4-2-5-9-15)14-21(18(20)19)13-16-10-6-3-7-11-16;/h2-11,17,19H,12-14H2,1H3;1H
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>2.00E+5n/an/an/an/an/an/an/an/a



Universit£ de Lille

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM24135 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by scintillation counting


Eur J Med Chem 106: 15-25 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.030
BindingDB Entry DOI: 10.7270/Q2K64N3P
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50499690
PNG
(CHEMBL3740152)
Show SMILES Cl.Oc1ccc(C[C@H]2CN(Cc3ccccc3)C(=N)N2)cc1 |r|
Show InChI InChI=1S/C17H19N3O.ClH/c18-17-19-15(10-13-6-8-16(21)9-7-13)12-20(17)11-14-4-2-1-3-5-14;/h1-9,15,21H,10-12H2,(H2,18,19);1H/t15-;/m0./s1
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>2.00E+5n/an/an/an/an/an/an/an/a



Universit£ de Lille

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM24135 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by scintillation counting


Eur J Med Chem 106: 15-25 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.030
BindingDB Entry DOI: 10.7270/Q2K64N3P
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50499694
PNG
(CHEMBL3739476)
Show SMILES Cl.[H][C@]12CN(CCCCCC)C(=N)N1Cc1ccccc1C2 |r|
Show InChI InChI=1S/C17H25N3.ClH/c1-2-3-4-7-10-19-13-16-11-14-8-5-6-9-15(14)12-20(16)17(19)18;/h5-6,8-9,16,18H,2-4,7,10-13H2,1H3;1H/t16-;/m0./s1
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>2.00E+5n/an/an/an/an/an/an/an/a



Universit£ de Lille

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM24135 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by scintillation counting


Eur J Med Chem 106: 15-25 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.030
BindingDB Entry DOI: 10.7270/Q2K64N3P
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50499689
PNG
(CHEMBL3741118)
Show SMILES Cl.Cl.[H][C@]12CN(CCc3ccccn3)C(=N)N1Cc1ccccc1C2 |r|
Show InChI InChI=1S/C18H20N4.2ClH/c19-18-21(10-8-16-7-3-4-9-20-16)13-17-11-14-5-1-2-6-15(14)12-22(17)18;;/h1-7,9,17,19H,8,10-13H2;2*1H/t17-;;/m0../s1
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>2.00E+5n/an/an/an/an/an/an/an/a



Universit£ de Lille

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM24135 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by scintillation counting


Eur J Med Chem 106: 15-25 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.030
BindingDB Entry DOI: 10.7270/Q2K64N3P
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50499691
PNG
(CHEMBL3740229)
Show SMILES Cl.C[C@H]1CN(Cc2ccccc2)C(=N)N1 |r|
Show InChI InChI=1S/C11H15N3.ClH/c1-9-7-14(11(12)13-9)8-10-5-3-2-4-6-10;/h2-6,9H,7-8H2,1H3,(H2,12,13);1H/t9-;/m0./s1
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>2.00E+5n/an/an/an/an/an/an/an/a



Universit£ de Lille

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM24135 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by scintillation counting


Eur J Med Chem 106: 15-25 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.030
BindingDB Entry DOI: 10.7270/Q2K64N3P
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50499700
PNG
(CHEMBL3740044)
Show SMILES Cl.Fc1ccc(C[C@H]2CN(Cc3ccccc3)C(=N)N2)cc1 |r|
Show InChI InChI=1S/C17H18FN3.ClH/c18-15-8-6-13(7-9-15)10-16-12-21(17(19)20-16)11-14-4-2-1-3-5-14;/h1-9,16H,10-12H2,(H2,19,20);1H/t16-;/m0./s1
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>2.00E+5n/an/an/an/an/an/an/an/a



Universit£ de Lille

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM24135 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by scintillation counting


Eur J Med Chem 106: 15-25 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.030
BindingDB Entry DOI: 10.7270/Q2K64N3P
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%