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.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 10850   

TargetChitotriosidase-1(Homo sapiens (Human))
University of Dundee

LigandBDBM10850(1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...)Copy SMILESCopy InChI

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

Target InfoPDBMMDBReactome pathwayKEGG
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