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BDBM50372574 CHEMBL403525

SMILES: COc1cc(CC(=O)Nc2cc(nc(n2)-c2ccccn2)-n2nc(C)cc2C)cc(OC)c1

InChI Key: InChIKey=USHUMFPTMMCHJE-UHFFFAOYSA-N

Data: 1 KI  1 IC50

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 2 hits for monomerid = 50372574   
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))
BDBM50372574
PNG
(CHEMBL403525)
Show SMILES COc1cc(CC(=O)Nc2cc(nc(n2)-c2ccccn2)-n2nc(C)cc2C)cc(OC)c1
Show InChI InChI=1S/C24H24N6O3/c1-15-9-16(2)30(29-15)22-14-21(27-24(28-22)20-7-5-6-8-25-20)26-23(31)12-17-10-18(32-3)13-19(11-17)33-4/h5-11,13-14H,12H2,1-4H3,(H,26,27,28,31)
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1n/an/an/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 18: 1269-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.036
BindingDB Entry DOI: 10.7270/Q2K35VGF
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50372574
PNG
(CHEMBL403525)
Show SMILES COc1cc(CC(=O)Nc2cc(nc(n2)-c2ccccn2)-n2nc(C)cc2C)cc(OC)c1
Show InChI InChI=1S/C24H24N6O3/c1-15-9-16(2)30(29-15)22-14-21(27-24(28-22)20-7-5-6-8-25-20)26-23(31)12-17-10-18(32-3)13-19(11-17)33-4/h5-11,13-14H,12H2,1-4H3,(H,26,27,28,31)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.30E+3n/an/an/an/an/an/a



Neurocrine Biosciences

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 18: 1269-73 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.036
BindingDB Entry DOI: 10.7270/Q2K35VGF
More data for this
Ligand-Target Pair