BDBM50176050 8-(3,4-dimethoxystyryl)-1,3-diethyl-7-methyl-1H-purine-2,6(3H,7H)-dione::8-[(E)-2-(3,4-Dimethoxy-phenyl)-vinyl]-1,3-diethyl-7-methyl-3,7-dihydro-purine-2,6-dione::8-[2-(3,4-dimethoxy-phenyl)-vinyl]-1,3-diethyl-7-methyl-3,9-dihydro-purine-2,6-dione::CHEMBL431770::US11806350, Compound Istradefylline::istradefylline

SMILES CCn1c2nc(\C=C\c3ccc(OC)c(OC)c3)n(C)c2c(=O)n(CC)c1=O

InChI Key InChIKey=IQVRBWUUXZMOPW-PKNBQFBNSA-N

Data  64 KI  9 IC50

PDB links: 1 PDB ID matches this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 50176050   

TargetAmine oxidase [flavin-containing] B(Homo sapiens (Human))
Universit£

Curated by ChEMBL
LigandPNGBDBM50176050(8-(3,4-dimethoxystyryl)-1,3-diethyl-7-methyl-1H-pu...)
Affinity DataIC50: >1.00E+4nMAssay Description:Inhibition of human MAOB after 1 hr by luminescence assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A2a(Rattus norvegicus (rat))
Neurocrine Biosciences

Curated by ChEMBL
LigandPNGBDBM50176050(8-(3,4-dimethoxystyryl)-1,3-diethyl-7-methyl-1H-pu...)
Affinity DataIC50:  228nMAssay Description:Antagonist activity at adenosine A2A receptor in 5-HT-treated Wistar rat femoral vein assessed as inhibition of 2-octyn-1-yladenosine-induced vasodil...More data for this Ligand-Target Pair
TargetCytochrome P450 1A2(Homo sapiens (Human))
H. Lundbeck

Curated by ChEMBL
LigandPNGBDBM50176050(8-(3,4-dimethoxystyryl)-1,3-diethyl-7-methyl-1H-pu...)
Affinity DataIC50: >4.00E+4nMAssay Description:Inhibition of recombinant CYP1A2 after 28 minsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A2a(Homo sapiens (Human))
Universit£

Curated by ChEMBL
LigandPNGBDBM50176050(8-(3,4-dimethoxystyryl)-1,3-diethyl-7-methyl-1H-pu...)
Affinity DataIC50:  5.25E+3nMAssay Description:Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 6...More data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
Universit£

Curated by ChEMBL
LigandPNGBDBM50176050(8-(3,4-dimethoxystyryl)-1,3-diethyl-7-methyl-1H-pu...)
Affinity DataIC50:  5.25E+3nMAssay Description:Antagonist activity at recombinant human adenosine A2A receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP production after 6...More data for this Ligand-Target Pair
TargetCytochrome P450 3A4(Homo sapiens (Human))
H. Lundbeck

Curated by ChEMBL
LigandPNGBDBM50176050(8-(3,4-dimethoxystyryl)-1,3-diethyl-7-methyl-1H-pu...)
Affinity DataIC50: >4.00E+4nMAssay Description:Inhibition of recombinant CYP3A4 after 30 minsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 2D6(Homo sapiens (Human))
H. Lundbeck

Curated by ChEMBL
LigandPNGBDBM50176050(8-(3,4-dimethoxystyryl)-1,3-diethyl-7-methyl-1H-pu...)
Affinity DataIC50: >4.00E+4nMAssay Description:Inhibition of recombinant CYP2D6 after 45 minsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 2C19(Homo sapiens (Human))
H. Lundbeck

Curated by ChEMBL
LigandPNGBDBM50176050(8-(3,4-dimethoxystyryl)-1,3-diethyl-7-methyl-1H-pu...)
Affinity DataIC50: >4.00E+4nMAssay Description:Inhibition of recombinant CYP2C19 after 45 minsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 2C9(Homo sapiens (Human))
H. Lundbeck

Curated by ChEMBL
LigandPNGBDBM50176050(8-(3,4-dimethoxystyryl)-1,3-diethyl-7-methyl-1H-pu...)
Affinity DataIC50:  1.30E+4nMAssay Description:Inhibition of recombinant CYP2C9 after 45 minsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed