BDBM30972 8-[[4-(2-furoyl)piperazino]methyl]-7-isoamyl-1,3-dimethyl-xanthine::8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione::8-[[4-(furan-2-ylcarbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione::8-[[4-[2-furanyl(oxo)methyl]-1-piperazinyl]methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione::MLS000101916::SMR000016478::cid_4894361

SMILES CC(C)CCn1c(CN2CCN(CC2)C(=O)c2ccco2)nc2n(C)c(=O)n(C)c(=O)c12

InChI Key InChIKey=AGUUKKXWABRVBZ-UHFFFAOYSA-N

Data  2 KI  4 IC50  1 EC50

PDB links: 1 PDB ID matches this monomer.

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 30972   

TargetAldehyde dehydrogenase 1A1(Human)
Indiana University

Curated by ChEMBL
LigandPNGBDBM30972(8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3...)
Affinity DataIC50: 800nMAssay Description:Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis...More data for this Ligand-Target Pair
In Depth
Date in BDB:
4/25/2016
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetAldehyde dehydrogenase 1A1(Human)
Indiana University

Curated by ChEMBL
LigandPNGBDBM30972(8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3...)
Affinity DataKi:  720nMAssay Description:Uncompetitive partial inhibition of recombinant human ALDH1A1 using 200 uM propionaldehyde as substrate by Lineweaver-Burk plot analysis in presence ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
4/25/2016
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetAldehyde dehydrogenase 1A1(Human)
Indiana University

Curated by ChEMBL
LigandPNGBDBM30972(8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3...)
Affinity DataKi:  800nMAssay Description:Non-competitive partial inhibition of recombinant human ALDH1A1 using 800 uM NAD+ as cofactor by Lineweaver-Burk plot analysis in presence of 100 to ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
4/25/2016
Entry Details Article
PubMedPDB3D3D Structure (crystal)