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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A2a' and Ligand = 'BDBM50162487'   
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))
BDBM50162487
PNG
(3,4-Dihydroxy-5-[6-(3-iodo-benzylamino)-purin-9-yl...)
Show SMILES CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc23)[C@](C)(O)[C@@H]1O
Show InChI InChI=1S/C19H21IN6O4/c1-19(29)14(27)13(17(28)21-2)30-18(19)26-9-25-12-15(23-8-24-16(12)26)22-7-10-4-3-5-11(20)6-10/h3-6,8-9,13-14,18,27,29H,7H2,1-2H3,(H,21,28)(H,22,23,24)/t13-,14+,18+,19+/m0/s1
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PC cid
PC sid
UniChem

Similars

Article
PubMed
1.26E+3n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Displacement of [3H]CGS-21680 binding to adenosine A2A receptors of bovine striatal membranes


J Med Chem 48: 1550-62 (2005)


Article DOI: 10.1021/jm049408n
BindingDB Entry DOI: 10.7270/Q25X29PX
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50162487
PNG
(3,4-Dihydroxy-5-[6-(3-iodo-benzylamino)-purin-9-yl...)
Show SMILES CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc23)[C@](C)(O)[C@@H]1O
Show InChI InChI=1S/C19H21IN6O4/c1-19(29)14(27)13(17(28)21-2)30-18(19)26-9-25-12-15(23-8-24-16(12)26)22-7-10-4-3-5-11(20)6-10/h3-6,8-9,13-14,18,27,29H,7H2,1-2H3,(H,21,28)(H,22,23,24)/t13-,14+,18+,19+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.53E+3n/an/an/an/an/an/an/an/a



Universit£ di Camerino

Curated by ChEMBL


Assay Description
Inhibitory activity at Adenosine A2A receptor by inhibition of [3H]-CGS- 21680 binding to bovine striatal membranes.


J Med Chem 41: 1708-15 (1998)


Article DOI: 10.1021/jm9707737
BindingDB Entry DOI: 10.7270/Q2ZW1MKQ
More data for this
Ligand-Target Pair