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BDBM50369983 CHEMBL607775

SMILES: CCCc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1

InChI Key: InChIKey=ZPQXPWPLGNNODE-RHYXXNLNSA-N

Data: 2 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50369983   
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 Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50369983
PNG
(CHEMBL607775)
Show SMILES CCCc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |r|
Show InChI InChI=1S/C13H19N5O4/c1-2-3-7-16-11(14)8-12(17-7)18(5-15-8)13-10(21)9(20)6(4-19)22-13/h5-6,9-10,13,19-21H,2-4H2,1H3,(H2,14,16,17)/t6-,9-,10-,13?/m1/s1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
7.5n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A2A receptor in rat brain striatum


J Med Chem 44: 531-9 (2001)


BindingDB Entry DOI: 10.7270/Q20Z740K
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50369983
PNG
(CHEMBL607775)
Show SMILES CCCc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |r|
Show InChI InChI=1S/C13H19N5O4/c1-2-3-7-16-11(14)8-12(17-7)18(5-15-8)13-10(21)9(20)6(4-19)22-13/h5-6,9-10,13,19-21H,2-4H2,1H3,(H2,14,16,17)/t6-,9-,10-,13?/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
154n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A1 receptor in rat brain cortex


J Med Chem 44: 531-9 (2001)


BindingDB Entry DOI: 10.7270/Q20Z740K
More data for this
Ligand-Target Pair