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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A2' and Ligand = 'BDBM50108022'   
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 A2


(Homo sapiens (Human))
BDBM50108022
PNG
(4-(2-(5-amino-2-(furan-2-yl)-7H-pyrazolo[4,3-e][1,...)
Show SMILES Nc1nc2n(CCc3ccc(cc3)S(=O)(=O)N(CCO)CCO)ncc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C22H24N8O5S/c23-22-26-20-17(21-25-19(27-30(21)22)18-2-1-13-35-18)14-24-29(20)8-7-15-3-5-16(6-4-15)36(33,34)28(9-11-31)10-12-32/h1-6,13-14,31-32H,7-12H2,(H2,23,26)
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Article
PubMed
0.120n/an/an/an/an/an/an/an/a



Leiden/Amsterdam Center for Drug Research

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


J Med Chem 51: 4449-55 (2008)


Article DOI: 10.1021/jm701594y
BindingDB Entry DOI: 10.7270/Q2T72JBB
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50108022
PNG
(4-(2-(5-amino-2-(furan-2-yl)-7H-pyrazolo[4,3-e][1,...)
Show SMILES Nc1nc2n(CCc3ccc(cc3)S(=O)(=O)N(CCO)CCO)ncc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C22H24N8O5S/c23-22-26-20-17(21-25-19(27-30(21)22)18-2-1-13-35-18)14-24-29(20)8-7-15-3-5-16(6-4-15)36(33,34)28(9-11-31)10-12-32/h1-6,13-14,31-32H,7-12H2,(H2,23,26)
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KEGG

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PC cid
PC sid
UniChem

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Article
PubMed
0.800n/an/an/an/an/an/an/an/a



Università degli Studi di Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]-SCH- 58261 binding at human Adenosine A2A receptor expressed in HEK-293 cells; ranges from 0.69-0.92


J Med Chem 45: 115-26 (2001)


Article DOI: 10.1021/jm010924c
BindingDB Entry DOI: 10.7270/Q29Z946T
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50108022
PNG
(4-(2-(5-amino-2-(furan-2-yl)-7H-pyrazolo[4,3-e][1,...)
Show SMILES Nc1nc2n(CCc3ccc(cc3)S(=O)(=O)N(CCO)CCO)ncc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C22H24N8O5S/c23-22-26-20-17(21-25-19(27-30(21)22)18-2-1-13-35-18)14-24-29(20)8-7-15-3-5-16(6-4-15)36(33,34)28(9-11-31)10-12-32/h1-6,13-14,31-32H,7-12H2,(H2,23,26)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.800n/an/an/an/an/an/an/an/a



Universit£ di Padova

Curated by ChEMBL


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


Bioorg Med Chem 17: 5259-74 (2009)

Checked by Author
Article DOI: 10.1016/j.bmc.2009.05.038
BindingDB Entry DOI: 10.7270/Q23N23FX
More data for this
Ligand-Target Pair