BDBM65735 7-butyl-8-[[4-(3-chlorophenyl)-1-piperazinyl]methyl]-1,3-dimethylpurine-2,6-dione::7-butyl-8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-purine-2,6-dione::7-butyl-8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione::7-butyl-8-[[4-(3-chlorophenyl)piperazino]methyl]-1,3-dimethyl-xanthine::MLS-0004183.0001::cid_666267

SMILES CCCCn1c(CN2CCN(CC2)c2cccc(Cl)c2)nc2n(C)c(=O)n(C)c(=O)c12

InChI Key InChIKey=CYKISVYTUCOJRU-UHFFFAOYSA-N

Data  14 IC50

  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 14 hits for monomerid = 65735   

TargetG-protein coupled receptor 35(Human)
Burnham Center For Chemical Genomics

Curated by PubChem BioAssay
LigandPNGBDBM65735(MLS-0004183.0001 | 7-butyl-8-[[4-(3-chlorophenyl)p...)
Affinity DataIC50: 2.18E+3nMAssay Description:Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...More data for this Ligand-Target Pair
In Depth
Date in BDB:
7/11/2011
Entry Details
PCBioAssay
TargetNucleotide-binding oligomerization domain-containing protein 2(Human)
Burnham Center For Chemical Genomics

Curated by PubChem BioAssay
LigandPNGBDBM65735(MLS-0004183.0001 | 7-butyl-8-[[4-(3-chlorophenyl)p...)
Affinity DataIC50: 2.21E+3nMAssay Description:Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...More data for this Ligand-Target Pair
In Depth
Date in BDB:
7/11/2011
Entry Details
PCBioAssay
TargetTumor necrosis factor(Human)
Burnham Center For Chemical Genomics

Curated by PubChem BioAssay
LigandPNGBDBM65735(MLS-0004183.0001 | 7-butyl-8-[[4-(3-chlorophenyl)p...)
Affinity DataIC50: 5.69E+3nMAssay Description:Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...More data for this Ligand-Target Pair
In Depth
Date in BDB:
7/11/2011
Entry Details
PCBioAssay
TargetG-protein coupled receptor 35(Human)
Burnham Center For Chemical Genomics

Curated by PubChem BioAssay
LigandPNGBDBM65735(MLS-0004183.0001 | 7-butyl-8-[[4-(3-chlorophenyl)p...)
Affinity DataIC50: 5.94E+3nMAssay Description:Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego CA...More data for this Ligand-Target Pair
In Depth
Date in BDB:
7/12/2011
Entry Details
PCBioAssay
TargetG-protein coupled receptor 35(Human)
Burnham Center For Chemical Genomics

Curated by PubChem BioAssay
LigandPNGBDBM65735(MLS-0004183.0001 | 7-butyl-8-[[4-(3-chlorophenyl)p...)
Affinity DataIC50: 3.51E+3nMAssay Description:Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...More data for this Ligand-Target Pair
In Depth
Date in BDB:
7/12/2011
Entry Details
PCBioAssay
TargetG-protein coupled receptor 35(Human)
Burnham Center For Chemical Genomics

Curated by PubChem BioAssay
LigandPNGBDBM65735(MLS-0004183.0001 | 7-butyl-8-[[4-(3-chlorophenyl)p...)
Affinity DataIC50: 8.70E+3nMAssay Description:Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...More data for this Ligand-Target Pair
In Depth
Date in BDB:
7/12/2011
Entry Details
PCBioAssay
TargetNucleotide-binding oligomerization domain-containing protein 1(Human)
Burnham Center For Chemical Genomics

Curated by PubChem BioAssay
LigandPNGBDBM65735(MLS-0004183.0001 | 7-butyl-8-[[4-(3-chlorophenyl)p...)
Affinity DataIC50: 1.80E+3nMAssay Description:Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...More data for this Ligand-Target Pair
In Depth
Date in BDB:
7/12/2011
Entry Details
PCBioAssay
TargetNucleotide-binding oligomerization domain-containing protein 2(Human)
Burnham Center For Chemical Genomics

Curated by PubChem BioAssay
LigandPNGBDBM65735(MLS-0004183.0001 | 7-butyl-8-[[4-(3-chlorophenyl)p...)
Affinity DataIC50: 1.41E+3nMAssay Description:Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...More data for this Ligand-Target Pair
In Depth
Date in BDB:
7/12/2011
Entry Details
PCBioAssay
TargetTumor necrosis factor(Human)
Burnham Center For Chemical Genomics

Curated by PubChem BioAssay
LigandPNGBDBM65735(MLS-0004183.0001 | 7-butyl-8-[[4-(3-chlorophenyl)p...)
Affinity DataIC50: 3.35E+3nMAssay Description:Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...More data for this Ligand-Target Pair
In Depth
Date in BDB:
7/12/2011
Entry Details
PCBioAssay
TargetAldehyde dehydrogenase 1A1(Human)
Indiana University

Curated by ChEMBL
LigandPNGBDBM65735(MLS-0004183.0001 | 7-butyl-8-[[4-(3-chlorophenyl)p...)
Affinity DataIC50: 2.00E+4nMAssay 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
PubMed
TargetRetinal dehydrogenase 2(Human)
Indiana University

Curated by ChEMBL
LigandPNGBDBM65735(MLS-0004183.0001 | 7-butyl-8-[[4-(3-chlorophenyl)p...)
Affinity DataIC50: 1.00E+5nMAssay Description:Inhibition of recombinant human ALDH1A2 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
PubMed
TargetAldehyde dehydrogenase family 1 member A3(Human)
Indiana University

Curated by ChEMBL
LigandPNGBDBM65735(MLS-0004183.0001 | 7-butyl-8-[[4-(3-chlorophenyl)p...)
Affinity DataIC50: 2.00E+4nMAssay Description:Inhibition of recombinant human ALDH1A3 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
PubMed
TargetAldehyde dehydrogenase, mitochondrial(Human)
Indiana University

Curated by ChEMBL
LigandPNGBDBM65735(MLS-0004183.0001 | 7-butyl-8-[[4-(3-chlorophenyl)p...)
Affinity DataIC50: 1.00E+5nMAssay Description:Inhibition of recombinant human ALDH2 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis s...More data for this Ligand-Target Pair
In Depth
Date in BDB:
4/25/2016
Entry Details Article
PubMed
TargetAldehyde dehydrogenase X, mitochondrial(Human)
Indiana University

Curated by ChEMBL
LigandPNGBDBM65735(MLS-0004183.0001 | 7-butyl-8-[[4-(3-chlorophenyl)p...)
Affinity DataIC50: 1.00E+5nMAssay Description:Inhibition of recombinant human ALDH1B1 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
PubMed