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BDBM50457098 CHEMBL4217582

SMILES: COc1ccc(N2CCN(CCn3c4nc(N)n5nc(nc5c4n(C)c3=O)-c3ccco3)CC2)c(F)c1

InChI Key: InChIKey=HOIVEVTUZZPZIY-UHFFFAOYSA-N

Data: 3 KI

Find this compound or compounds like it in BindingDB or PDB:
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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50457098   
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))
BDBM50457098
PNG
(CHEMBL4217582)
Show SMILES COc1ccc(N2CCN(CCn3c4nc(N)n5nc(nc5c4n(C)c3=O)-c3ccco3)CC2)c(F)c1
Show InChI InChI=1S/C24H26FN9O3/c1-30-19-21(28-23(26)34-22(19)27-20(29-34)18-4-3-13-37-18)33(24(30)35)12-9-31-7-10-32(11-8-31)17-6-5-15(36-2)14-16(17)25/h3-6,13-14H,7-12H2,1-2H3,(H2,26,28)
PDB
MMDB

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KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
PubMed
0.0600n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human A2A receptor expressed in HEK293 cell membranes assessed as reduction in CGS-21680-induced cAMP level pretreated for 15 ...


ACS Med Chem Lett 8: 835-840 (2017)


BindingDB Entry DOI: 10.7270/Q2571FMD
More data for this
Ligand-Target Pair
Adenosine receptor A2a and A3


(Rattus norvegicus (rat))
BDBM50457098
PNG
(CHEMBL4217582)
Show SMILES COc1ccc(N2CCN(CCn3c4nc(N)n5nc(nc5c4n(C)c3=O)-c3ccco3)CC2)c(F)c1
Show InChI InChI=1S/C24H26FN9O3/c1-30-19-21(28-23(26)34-22(19)27-20(29-34)18-4-3-13-37-18)33(24(30)35)12-9-31-7-10-32(11-8-31)17-6-5-15(36-2)14-16(17)25/h3-6,13-14H,7-12H2,1-2H3,(H2,26,28)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
PubMed
0.0600n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at rat A2A receptor assessed as reduction in CGS-21680-induced cAMP level pretreated for 15 mins followed by CGS-21680 addition m...


ACS Med Chem Lett 8: 835-840 (2017)


BindingDB Entry DOI: 10.7270/Q2571FMD
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50457098
PNG
(CHEMBL4217582)
Show SMILES COc1ccc(N2CCN(CCn3c4nc(N)n5nc(nc5c4n(C)c3=O)-c3ccco3)CC2)c(F)c1
Show InChI InChI=1S/C24H26FN9O3/c1-30-19-21(28-23(26)34-22(19)27-20(29-34)18-4-3-13-37-18)33(24(30)35)12-9-31-7-10-32(11-8-31)17-6-5-15(36-2)14-16(17)25/h3-6,13-14H,7-12H2,1-2H3,(H2,26,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
PubMed
0.400n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


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


ACS Med Chem Lett 8: 835-840 (2017)


BindingDB Entry DOI: 10.7270/Q2571FMD
More data for this
Ligand-Target Pair