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(nc2c1C(=O)N(C(=O)N2C)C)CN3CCN(CC3)C(=O)c4ccco4

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 6 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 DataIC50: 1.21E+3nMAssay Description:Inhibition of N-terminal Met/His6-tagged recombinant human ALDH1A1 (Ser2-Ser501 residues) expressed in Escherichia coli cells using propionaldehyde a...More data for this Ligand-Target Pair
In Depth
Date in BDB:
8/11/2021
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 DataIC50: 800nMAssay Description:Inhibition of ALDH1A1 (unknown origin) assessed as inhibition of propionaldehyde oxidationMore data for this Ligand-Target Pair
In Depth
Date in BDB:
8/21/2022
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 DataIC50: 800nMAssay Description:Inhibition of human ALDH1A1 using propionaldehyde as substrate in presence of NAD+ by UV-visible spectrophometric analysisMore data for this Ligand-Target Pair
In Depth
Date in BDB:
6/24/2023
Entry Details
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)