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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A2' and Ligand = 'BDBM50309496'   
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))
BDBM50309496
PNG
(CHEMBL591999 | N-((1S,2R,3S,4R)-4-(6-amino-2-(hex-...)
Show SMILES CCCCC#Cc1nc(N)c2ncn([C@@H]3C[C@H](NC(=O)CC)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C19H26N6O3/c1-3-5-6-7-8-13-23-18(20)15-19(24-13)25(10-21-15)12-9-11(16(27)17(12)28)22-14(26)4-2/h10-12,16-17,27-28H,3-6,9H2,1-2H3,(H,22,26)(H2,20,23,24)/t11-,12+,16+,17-/m0/s1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
18n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2


Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50309496
PNG
(CHEMBL591999 | N-((1S,2R,3S,4R)-4-(6-amino-2-(hex-...)
Show SMILES CCCCC#Cc1nc(N)c2ncn([C@@H]3C[C@H](NC(=O)CC)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C19H26N6O3/c1-3-5-6-7-8-13-23-18(20)15-19(24-13)25(10-21-15)12-9-11(16(27)17(12)28)22-14(26)4-2/h10-12,16-17,27-28H,3-6,9H2,1-2H3,(H,22,26)(H2,20,23,24)/t11-,12+,16+,17-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 12n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at adenosine A2A receptor in human neutrophils assessed as inhibition of fMLP-induced reactive oxygen species release by chemilumine...


Bioorg Med Chem Lett 20: 1219-24 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.131
BindingDB Entry DOI: 10.7270/Q2X92BDC
More data for this
Ligand-Target Pair