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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A2a' and Ligand = 'BDBM50176050'   
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))
BDBM50176050
PNG
(8-(3,4-dimethoxystyryl)-1,3-diethyl-7-methyl-1H-pu...)
Show SMILES CCn1c2nc(\C=C\c3ccc(OC)c(OC)c3)n(C)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+
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2.20n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Urbino Carlo Bo

Curated by ChEMBL


Assay Description
Binding affinity towards human Adenosine A2a receptor expressed in HEK293 cells using 6 nM [3H]CGS-21680


J Med Chem 48: 6887-96 (2005)


Article DOI: 10.1021/jm058018d
BindingDB Entry DOI: 10.7270/Q28C9X1X
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50176050
PNG
(8-(3,4-dimethoxystyryl)-1,3-diethyl-7-methyl-1H-pu...)
Show SMILES CCn1c2nc(\C=C\c3ccc(OC)c(OC)c3)n(C)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+
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6n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in HEK293 cells


J Med Chem 51: 400-6 (2008)


Article DOI: 10.1021/jm070623o
BindingDB Entry DOI: 10.7270/Q2WH2PQ9
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50176050
PNG
(8-(3,4-dimethoxystyryl)-1,3-diethyl-7-methyl-1H-pu...)
Show SMILES CCn1c2nc(\C=C\c3ccc(OC)c(OC)c3)n(C)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+
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12n/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
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50176050
PNG
(8-(3,4-dimethoxystyryl)-1,3-diethyl-7-methyl-1H-pu...)
Show SMILES CCn1c2nc(\C=C\c3ccc(OC)c(OC)c3)n(C)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+
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36n/an/an/an/an/an/an/an/a



Vernalis (R+D) Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS21680 from human adenosine A2A receptor


Bioorg Med Chem Lett 19: 2664-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.142
BindingDB Entry DOI: 10.7270/Q2RF5V1M
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50176050
PNG
(8-(3,4-dimethoxystyryl)-1,3-diethyl-7-methyl-1H-pu...)
Show SMILES CCn1c2nc(\C=C\c3ccc(OC)c(OC)c3)n(C)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+
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47n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Parma

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting analysis


J Med Chem 56: 1247-61 (2013)


Article DOI: 10.1021/jm301686s
BindingDB Entry DOI: 10.7270/Q2SB472H
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50176050
PNG
(8-(3,4-dimethoxystyryl)-1,3-diethyl-7-methyl-1H-pu...)
Show SMILES CCn1c2nc(\C=C\c3ccc(OC)c(OC)c3)n(C)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+
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72n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in high five cells after 30 mins by scintillation counting


J Med Chem 54: 751-64 (2012)


Article DOI: 10.1021/jm1008659
BindingDB Entry DOI: 10.7270/Q23X87N9
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50176050
PNG
(8-(3,4-dimethoxystyryl)-1,3-diethyl-7-methyl-1H-pu...)
Show SMILES CCn1c2nc(\C=C\c3ccc(OC)c(OC)c3)n(C)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+
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72n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in buculovirus system by liquid scintillation counting


Bioorg Med Chem Lett 20: 5241-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.138
BindingDB Entry DOI: 10.7270/Q2BP02Z0
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50176050
PNG
(8-(3,4-dimethoxystyryl)-1,3-diethyl-7-methyl-1H-pu...)
Show SMILES CCn1c2nc(\C=C\c3ccc(OC)c(OC)c3)n(C)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+
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72n/an/an/an/an/an/an/an/a



H. Lundbeck A/S

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor


Bioorg Med Chem Lett 25: 1212-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.062
BindingDB Entry DOI: 10.7270/Q22Z1779
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50176050
PNG
(8-(3,4-dimethoxystyryl)-1,3-diethyl-7-methyl-1H-pu...)
Show SMILES CCn1c2nc(\C=C\c3ccc(OC)c(OC)c3)n(C)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+
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90.8n/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
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50176050
PNG
(8-(3,4-dimethoxystyryl)-1,3-diethyl-7-methyl-1H-pu...)
Show SMILES CCn1c2nc(\C=C\c3ccc(OC)c(OC)c3)n(C)c2c(=O)n(CC)c1=O
Show InChI InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+
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200n/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