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BDBM50202998 2-(4-{4-[2-(5-amino-2-furan-2-yl-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-7-yl)-ethyl]-piperazin-1-yl}-phenoxy)-ethanol::CHEMBL240625

SMILES: Nc1nc2n(CCN3CCN(CC3)c3ccc(OCCO)cc3)ncc2c2nc(nn12)-c1ccco1

InChI Key: InChIKey=MDXHGHFPTDKASR-UHFFFAOYSA-N

Data: 2 KI

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50202998   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50202998
PNG
(2-(4-{4-[2-(5-amino-2-furan-2-yl-pyrazolo[4,3-e][1...)
Show SMILES Nc1nc2n(CCN3CCN(CC3)c3ccc(OCCO)cc3)ncc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C24H27N9O3/c25-24-28-22-19(23-27-21(29-33(23)24)20-2-1-14-36-20)16-26-32(22)12-9-30-7-10-31(11-8-30)17-3-5-18(6-4-17)35-15-13-34/h1-6,14,16,34H,7-13,15H2,(H2,25,28)
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MMDB

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KEGG

UniProtKB/SwissProt

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DrugBank
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.600n/an/an/an/an/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2a receptor by competition binding assay


ACS Med Chem Lett 4: 5-6 (2013)


Article DOI: 10.1021/ml300397j
BindingDB Entry DOI: 10.7270/Q2HH6MC3
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50202998
PNG
(2-(4-{4-[2-(5-amino-2-furan-2-yl-pyrazolo[4,3-e][1...)
Show SMILES Nc1nc2n(CCN3CCN(CC3)c3ccc(OCCO)cc3)ncc2c2nc(nn12)-c1ccco1
Show InChI InChI=1S/C24H27N9O3/c25-24-28-22-19(23-27-21(29-33(23)24)20-2-1-14-36-20)16-26-32(22)12-9-30-7-10-31(11-8-30)17-3-5-18(6-4-17)35-15-13-34/h1-6,14,16,34H,7-13,15H2,(H2,25,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.600n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A2A receptor


Bioorg Med Chem Lett 17: 1376-80 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.083
BindingDB Entry DOI: 10.7270/Q27H1J8J
More data for this
Ligand-Target Pair