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PDB code 5MZP

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 14 hits 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
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine receptor A2a

  (101/118 = 86%)
(Homo sapiens (Human))
BDBM10849
PNG
(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Show SMILES Cn1cnc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
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5.01E+3n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from stabilized human adenosine receptor A2a expressed in HEK293 cells followed by receptor capturing on Biocore chips b...


J Med Chem 54: 4312-23 (2011)


Article DOI: 10.1021/jm2003798
BindingDB Entry DOI: 10.7270/Q2N29Z6W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a

  (101/118 = 86%)
(Homo sapiens (Human))
BDBM10849
PNG
(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Show SMILES Cn1cnc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by PDSP Ki Database




Mol Pharmacol 29: 331-46 (1986)


BindingDB Entry DOI: 10.7270/Q2MK6BDV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a

  (101/118 = 86%)
(Homo sapiens (Human))
BDBM10849
PNG
(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Show SMILES Cn1cnc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
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>1.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 330: 212-21 (1985)


Article DOI: 10.1007/bf00572436
BindingDB Entry DOI: 10.7270/Q2RB7334
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a

  (101/118 = 86%)
(Homo sapiens (Human))
BDBM10849
PNG
(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Show SMILES Cn1cnc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by PDSP Ki Database




Bioorg Med Chem 15: 3235-40 (2007)


Article DOI: 10.1016/j.bmc.2007.02.043
BindingDB Entry DOI: 10.7270/Q28G8J9M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a

  (101/118 = 86%)
(Homo sapiens (Human))
BDBM10849
PNG
(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Show SMILES Cn1cnc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
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1.81E+4n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293T cells by scintillation counting


Bioorg Med Chem 17: 4280-4 (2009)


Article DOI: 10.1016/j.bmc.2009.05.036
BindingDB Entry DOI: 10.7270/Q2JD4WV6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a

  (101/118 = 86%)
(Homo sapiens (Human))
BDBM10849
PNG
(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Show SMILES Cn1cnc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
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1.81E+4n/an/an/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293T cells


Bioorg Med Chem 16: 3825-30 (2008)


Article DOI: 10.1016/j.bmc.2008.01.041
BindingDB Entry DOI: 10.7270/Q2028SG4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a

  (101/118 = 86%)
(Homo sapiens (Human))
BDBM10849
PNG
(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Show SMILES Cn1cnc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
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2.34E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem 21: 7435-52 (2013)


Article DOI: 10.1016/j.bmc.2013.09.044
BindingDB Entry DOI: 10.7270/Q2TT4TWF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a

  (101/118 = 86%)
(Homo sapiens (Human))
BDBM10849
PNG
(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Show SMILES Cn1cnc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
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2.34E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from recombinant human adenosine A2A receptor


J Med Chem 61: 4301-4316 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01627
BindingDB Entry DOI: 10.7270/Q23R0WG5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a

  (101/118 = 86%)
(Homo sapiens (Human))
BDBM10849
PNG
(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Show SMILES Cn1cnc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
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2.34E+4n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells


Eur J Med Chem 46: 3590-607 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.023
BindingDB Entry DOI: 10.7270/Q2ZC840S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a

  (101/118 = 86%)
(Homo sapiens (Human))
BDBM10849
PNG
(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Show SMILES Cn1cnc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
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2.34E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]MSX-2 from human adenosine A2A receptor expressed in CHO cells


Bioorg Med Chem 21: 7435-52 (2013)


Article DOI: 10.1016/j.bmc.2013.09.044
BindingDB Entry DOI: 10.7270/Q2TT4TWF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a

  (101/118 = 86%)
(Homo sapiens (Human))
BDBM10849
PNG
(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Show SMILES Cn1cnc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
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2.34E+4n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor assessed as cAMP level by cell based assay


Bioorg Med Chem Lett 23: 3427-33 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.070
BindingDB Entry DOI: 10.7270/Q2TB19TC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a

  (101/118 = 86%)
(Homo sapiens (Human))
BDBM10849
PNG
(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Show SMILES Cn1cnc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
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2.34E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant adenosine receptor A2a


J Med Chem 57: 3623-50 (2014)


Article DOI: 10.1021/jm4011669
BindingDB Entry DOI: 10.7270/Q28P621J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine A2 receptor

  (101/118 = 86%)
(Homo sapiens (Human))
BDBM10849
PNG
(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Show SMILES Cn1cnc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
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3.00E+4n/an/an/an/an/an/an/an/a



National Institutes of Health

Curated by ChEMBL


Assay Description
Inhibition of the stimulation by 5'-(N-ethylcarbamoyl) adenosine of adenyl cyclase via adenosine A2 receptor in human platelet membranes.


J Med Chem 32: 1231-7 (1989)


Article DOI: 10.1021/jm00126a014
BindingDB Entry DOI: 10.7270/Q2PZ57T1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a

  (101/118 = 86%)
(Homo sapiens (Human))
BDBM10849
PNG
(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Show SMILES Cn1cnc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
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4.80E+4n/an/an/an/an/an/an/an/a



Università di Camerino

Curated by ChEMBL


Assay Description
Affinity to A2 adenosine receptor was measured by the displacement of [3H]-CGS- 21680 in bovine brain striatal membrane


J Med Chem 37: 2970-5 (1994)


Article DOI: 10.1021/jm00044a018
BindingDB Entry DOI: 10.7270/Q23777ST
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output