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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A3' and Ligand = 'BDBM50531422'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50531422
PNG
(CHEMBL4522981)
Show SMILES CCn1c(=O)n(CCC(F)(F)F)c2sc(C(=O)N3CCC(O)CC3)c(C)c2c1=O
Show InChI InChI=1S/C18H22F3N3O4S/c1-3-23-14(26)12-10(2)13(15(27)22-7-4-11(25)5-8-22)29-16(12)24(17(23)28)9-6-18(19,20)21/h11,25H,3-9H2,1-2H3
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Bayer Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in HEK293 cell membranes after 120 mins by radioligand displacement assay


Eur J Med Chem 163: 763-778 (2019)


Article DOI: 10.1016/j.ejmech.2018.11.045
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50531422
PNG
(CHEMBL4522981)
Show SMILES CCn1c(=O)n(CCC(F)(F)F)c2sc(C(=O)N3CCC(O)CC3)c(C)c2c1=O
Show InChI InChI=1S/C18H22F3N3O4S/c1-3-23-14(26)12-10(2)13(15(27)22-7-4-11(25)5-8-22)29-16(12)24(17(23)28)9-6-18(19,20)21/h11,25H,3-9H2,1-2H3
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>6.70E+3n/an/an/an/an/an/a



Bayer Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human A3 adenosine receptor expressed in CHO cells after 3 to 4 hrs by luciferase reporter gene assay


Eur J Med Chem 163: 763-778 (2019)


Article DOI: 10.1016/j.ejmech.2018.11.045
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Mus musculus)
BDBM50531422
PNG
(CHEMBL4522981)
Show SMILES CCn1c(=O)n(CCC(F)(F)F)c2sc(C(=O)N3CCC(O)CC3)c(C)c2c1=O
Show InChI InChI=1S/C18H22F3N3O4S/c1-3-23-14(26)12-10(2)13(15(27)22-7-4-11(25)5-8-22)29-16(12)24(17(23)28)9-6-18(19,20)21/h11,25H,3-9H2,1-2H3
Reactome pathway

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>6.70E+3n/an/an/an/an/an/a



Bayer Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant mouse A3 adenosine receptor expressed in CHO cells after 3 to 4 hrs by luciferase reporter gene assay


Eur J Med Chem 163: 763-778 (2019)


Article DOI: 10.1016/j.ejmech.2018.11.045
More data for this
Ligand-Target Pair