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BDBM50496134 CHEMBL3121726

SMILES: Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1ccc(OC2CCCC2)cc1

InChI Key: InChIKey=KSHWOQGMYQMWSO-UHFFFAOYSA-N

Data: 4 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 4 hits for monomerid = 50496134   
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 A2a


(Homo sapiens (Human))
BDBM50496134
PNG
(CHEMBL3121726)
Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1ccc(OC2CCCC2)cc1
Show InChI InChI=1S/C18H20N4O3/c1-21-16-14(17(23)22(2)18(21)24)19-15(20-16)11-7-9-13(10-8-11)25-12-5-3-4-6-12/h7-10,12H,3-6H2,1-2H3,(H,19,20)
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
PubMed
0.0720n/an/an/an/an/an/an/an/a



Panjab University

Curated by ChEMBL


Assay Description
Displacement of [3H]-NECA from human recombinant adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis


Eur J Med Chem 75: 327-35 (2014)


BindingDB Entry DOI: 10.7270/Q20R9SC2
More data for this
Ligand-Target Pair
Adenosine receptors; A2a & A2b


(Homo sapiens (Human))
BDBM50496134
PNG
(CHEMBL3121726)
Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1ccc(OC2CCCC2)cc1
Show InChI InChI=1S/C18H20N4O3/c1-21-16-14(17(23)22(2)18(21)24)19-15(20-16)11-7-9-13(10-8-11)25-12-5-3-4-6-12/h7-10,12H,3-6H2,1-2H3,(H,19,20)
NCI pathway
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KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
PubMed
1n/an/an/an/an/an/an/an/a



Panjab University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant adenosine A2B receptor expressed in CHO cell membranes assessed as inhibition of NECA-stimulated adenylyl cycla...


Eur J Med Chem 75: 327-35 (2014)


BindingDB Entry DOI: 10.7270/Q20R9SC2
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50496134
PNG
(CHEMBL3121726)
Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1ccc(OC2CCCC2)cc1
Show InChI InChI=1S/C18H20N4O3/c1-21-16-14(17(23)22(2)18(21)24)19-15(20-16)11-7-9-13(10-8-11)25-12-5-3-4-6-12/h7-10,12H,3-6H2,1-2H3,(H,19,20)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
PubMed
>10n/an/an/an/an/an/an/an/a



Panjab University

Curated by ChEMBL


Assay Description
Displacement of [3H]-HEMADO from human recombinant adenosine A3 receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis


Eur J Med Chem 75: 327-35 (2014)


BindingDB Entry DOI: 10.7270/Q20R9SC2
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50496134
PNG
(CHEMBL3121726)
Show SMILES Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1ccc(OC2CCCC2)cc1
Show InChI InChI=1S/C18H20N4O3/c1-21-16-14(17(23)22(2)18(21)24)19-15(20-16)11-7-9-13(10-8-11)25-12-5-3-4-6-12/h7-10,12H,3-6H2,1-2H3,(H,19,20)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
PubMed
>30n/an/an/an/an/an/an/an/a



Panjab University

Curated by ChEMBL


Assay Description
Displacement of [3H]-CCPA from human recombinant adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis


Eur J Med Chem 75: 327-35 (2014)


BindingDB Entry DOI: 10.7270/Q20R9SC2
More data for this
Ligand-Target Pair