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BDBM50235047 CHEMBL4102234

SMILES: COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc4OCOc4c3)nc12

InChI Key: InChIKey=JBXDGAQNOCHRLQ-UHFFFAOYSA-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 = 50235047   
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 A2


(Homo sapiens (Human))
BDBM50235047
PNG
(CHEMBL4102234)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc4OCOc4c3)nc12
Show InChI InChI=1S/C23H25N3O6S/c1-23(2,32-14-4-6-16-18(12-14)31-13-30-16)21(27)25-22-24-19-17(28-3)7-5-15(20(19)33-22)26-8-10-29-11-9-26/h4-7,12H,8-11,13H2,1-3H3,(H,24,25,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.10n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level...


J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50235047
PNG
(CHEMBL4102234)
Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc4OCOc4c3)nc12
Show InChI InChI=1S/C23H25N3O6S/c1-23(2,32-14-4-6-16-18(12-14)31-13-30-16)21(27)25-22-24-19-17(28-3)7-5-15(20(19)33-22)26-8-10-29-11-9-26/h4-7,12H,8-11,13H2,1-3H3,(H,24,25,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
17n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins


J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair