BDBM10850 1-(5-Oxohexyl)theobromine (pentoxifylline)::3,7-dimethyl-1-(5-oxohexyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione::3,7-dimethyl-1-(5-oxohexyl)-3,7-dihydropurine-2,6-dione::CHEMBL628::Pentoxifylline::Pentoxil::Pentoxyphylline

SMILES CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O

InChI Key InChIKey=BYPFEZZEUUWMEJ-UHFFFAOYSA-N

Data  9 KI  15 IC50  10 Kd

PDB links: 4 PDB IDs match this monomer.

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Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 10850   

TargetEndochitinase B1(Aspergillus fumigatus)
University of Dundee

LigandPNGBDBM10850(1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...)
Affinity DataKi:  3.70E+4nM ΔG°:  -6.28kcal/mole IC50:  1.26E+5nMpH: 5.5 T: 2°CAssay Description:The IC50s of inhibitor against the human chitinase were determined using the fluorogenic substrate 4MU-NAG3. The fluorescence of the liberated 4MU wa...More data for this Ligand-Target Pair
TargetEndochitinase B1 [R301K](Aspergillus fumigatus)
University of Dundee

LigandPNGBDBM10850(1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...)
Affinity DataKd:  1.70E+4nMAssay Description:Fluorescence measurements were carried out with a Varian Cary Eclipse fluorescence spectrophotometer. Emission spectra were recorded from 330-360 nm ...More data for this Ligand-Target Pair
TargetEndochitinase B1 [T138A](Aspergillus fumigatus)
University of Dundee

LigandPNGBDBM10850(1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...)
Affinity DataKd:  6.50E+4nMAssay Description:Fluorescence measurements were carried out with a Varian Cary Eclipse fluorescence spectrophotometer. Emission spectra were recorded from 330-360 nm ...More data for this Ligand-Target Pair
TargetEndochitinase B1 [Y245F](Aspergillus fumigatus)
University of Dundee

LigandPNGBDBM10850(1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...)
Affinity DataKd:  6.40E+4nMAssay Description:Fluorescence measurements were carried out with a Varian Cary Eclipse fluorescence spectrophotometer. Emission spectra were recorded from 330-360 nm ...More data for this Ligand-Target Pair
TargetEndochitinase B1 [E177A](Aspergillus fumigatus)
University of Dundee

LigandPNGBDBM10850(1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...)
Affinity DataKd:  3.60E+4nMAssay Description:Fluorescence measurements were carried out with a Varian Cary Eclipse fluorescence spectrophotometer. Emission spectra were recorded from 330-360 nm ...More data for this Ligand-Target Pair
TargetEndochitinase B1 [M243A](Aspergillus fumigatus)
University of Dundee

LigandPNGBDBM10850(1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...)
Affinity DataKd:  1.80E+4nMAssay Description:Fluorescence measurements were carried out with a Varian Cary Eclipse fluorescence spectrophotometer. Emission spectra were recorded from 330-360 nm ...More data for this Ligand-Target Pair
TargetEndochitinase B1 [E322A](Aspergillus fumigatus)
University of Dundee

LigandPNGBDBM10850(1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...)
Affinity DataKd:  4.50E+4nMAssay Description:Fluorescence measurements were carried out with a Varian Cary Eclipse fluorescence spectrophotometer. Emission spectra were recorded from 330-360 nm ...More data for this Ligand-Target Pair
TargetEndochitinase B1 [D246A](Aspergillus fumigatus)
University of Dundee

LigandPNGBDBM10850(1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...)
Affinity DataKd:  6.20E+4nMAssay Description:Fluorescence measurements were carried out with a Varian Cary Eclipse fluorescence spectrophotometer. Emission spectra were recorded from 330-360 nm ...More data for this Ligand-Target Pair
TargetEndochitinase B1 [D175A](Aspergillus fumigatus)
University of Dundee

LigandPNGBDBM10850(1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...)
Affinity DataKd:  1.00E+5nMAssay Description:Fluorescence measurements were carried out with a Varian Cary Eclipse fluorescence spectrophotometer. Emission spectra were recorded from 330-360 nm ...More data for this Ligand-Target Pair
TargetEndochitinase B1 [A217G](Aspergillus fumigatus)
University of Dundee

LigandPNGBDBM10850(1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...)
Affinity DataKd:  7.70E+4nMAssay Description:Fluorescence measurements were carried out with a Varian Cary Eclipse fluorescence spectrophotometer. Emission spectra were recorded from 330-360 nm ...More data for this Ligand-Target Pair
TargetEndochitinase B1(Aspergillus fumigatus)
University of Dundee

LigandPNGBDBM10850(1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...)
Affinity DataKd:  4.30E+4nMAssay Description:Fluorescence measurements were carried out with a Varian Cary Eclipse fluorescence spectrophotometer. Emission spectra were recorded from 330-360 nm ...More data for this Ligand-Target Pair
TargetChitotriosidase-1(Homo sapiens (Human))
University of Dundee

LigandPNGBDBM10850(1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...)
Affinity DataIC50:  9.80E+4nMpH: 5.5 T: 2°CAssay Description:The IC50s of inhibitor against the human chitinase were determined using the fluorogenic substrate 4MU-NAG3. The fluorescence of the liberated 4MU wa...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetcAMP-specific 3',5'-cyclic phosphodiesterase 4A(Homo sapiens (Human))
University of Dundee

LigandPNGBDBM10850(1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...)
Affinity DataIC50:  1.68E+5nMpH: 7.5 T: 2°CAssay Description:Phosphodiesterase 4A (PDE4A) was assayed using an Sf9-expressed GST-fusion, and activity was monitored by hydrolysis of [3H]cAMP to [3H]AMP using the...More data for this Ligand-Target Pair