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  13 IC50  10 Kd

PDB links: 4 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 31 hits for monomerid = 10850   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Adenosine receptor A2b (Homo sapiens (Human))	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O Show InChI InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	5.18E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes & Digestive & Kidney Diseases Curated by ChEMBL					Assay Description Binding affinity at human Adenosine A2B receptor expressed in HEK-293 cells, using [125I]-ABOPX as radioligand				J Med Chem 45: 2131-8 (2002) Article DOI: 10.1021/jm0104318 BindingDB Entry DOI: 10.7270/Q2V1243G
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O Show InChI InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by PDSP Ki Database									Naunyn Schmiedebergs Arch Pharmacol 330: 212-21 (1985) Article DOI: 10.1007/bf00572436 BindingDB Entry DOI: 10.7270/Q2RB7334
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O Show InChI InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert/Parke-Davis Pharmaceutical Research Curated by PDSP Ki Database									Mol Pharmacol 29: 331-46 (1986) BindingDB Entry DOI: 10.7270/Q2MK6BDV
					More data for this Ligand-Target Pair
Adenosine A1 receptor (BOVINE)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O Show InChI InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by PDSP Ki Database									Naunyn Schmiedebergs Arch Pharmacol 330: 212-21 (1985) Article DOI: 10.1007/bf00572436 BindingDB Entry DOI: 10.7270/Q2RB7334
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O Show InChI InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by PDSP Ki Database									Naunyn Schmiedebergs Arch Pharmacol 330: 212-21 (1985) Article DOI: 10.1007/bf00572436 BindingDB Entry DOI: 10.7270/Q2RB7334
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O Show InChI InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert/Parke-Davis Pharmaceutical Research Curated by PDSP Ki Database									Mol Pharmacol 29: 331-46 (1986) BindingDB Entry DOI: 10.7270/Q2MK6BDV
					More data for this Ligand-Target Pair
Endochitinase B1 (Aspergillus fumigatus)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O Show InChI InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	3.70E+4	-6.28	1.26E+5	n/a	n/a	n/a	n/a	5.5	37
University of Dundee					Assay Description The IC50s of inhibitor against the human chitinase were determined using the fluorogenic substrate 4MU-NAG3. The fluorescence of the liberated 4MU wa...				Chem Biol 12: 973-80 (2005) Article DOI: 10.1016/j.chembiol.2005.07.009 BindingDB Entry DOI: 10.7270/Q2765CJG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Phosphodiesterase 4 (Homo sapiens (Human))	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O Show InChI InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3	PDB Reactome pathway UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	3.77E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hokuriku University Curated by ChEMBL					Assay Description Inhibition of cyclic AMP-phosphodiesterase ( PDE) in the supernatant of tracheal muscle homogenate				J Med Chem 36: 1380-6 (1993) Article DOI: 10.1021/jm00062a010 BindingDB Entry DOI: 10.7270/Q23B5Z65
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine A1 receptor (GUINEA PIG)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O Show InChI InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3	PDB UniProtKB/SwissProt GoogleScholar	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1.80E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hokuriku University Curated by ChEMBL					Assay Description Binding affinity against adenosine A1 receptor of cerebral cortex using [3H]-CPX as a radioligand				J Med Chem 36: 1380-6 (1993) Article DOI: 10.1021/jm00062a010 BindingDB Entry DOI: 10.7270/Q23B5Z65
					More data for this Ligand-Target Pair
Chitinase Mutant (R301K) (Aspergillus fumigatus)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O Show InChI InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3	PDB MMDB B.MOAD GoogleScholar	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	1.70E+4	n/a	n/a	n/a	n/a	n/a
University of Dundee					Assay Description Fluorescence measurements were carried out with a Varian Cary Eclipse fluorescence spectrophotometer. Emission spectra were recorded from 330-360 nm ...				Chem Biol 12: 973-80 (2005) Article DOI: 10.1016/j.chembiol.2005.07.009 BindingDB Entry DOI: 10.7270/Q2765CJG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Chitinase Mutant (T138A) (Aspergillus fumigatus)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O Show InChI InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3	PDB MMDB B.MOAD GoogleScholar	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	6.50E+4	n/a	n/a	n/a	n/a	n/a
University of Dundee					Assay Description Fluorescence measurements were carried out with a Varian Cary Eclipse fluorescence spectrophotometer. Emission spectra were recorded from 330-360 nm ...				Chem Biol 12: 973-80 (2005) Article DOI: 10.1016/j.chembiol.2005.07.009 BindingDB Entry DOI: 10.7270/Q2765CJG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Chitinase Mutant (Y245F) (Aspergillus fumigatus)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O Show InChI InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3	PDB MMDB B.MOAD GoogleScholar	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	6.40E+4	n/a	n/a	n/a	n/a	n/a
University of Dundee					Assay Description Fluorescence measurements were carried out with a Varian Cary Eclipse fluorescence spectrophotometer. Emission spectra were recorded from 330-360 nm ...				Chem Biol 12: 973-80 (2005) Article DOI: 10.1016/j.chembiol.2005.07.009 BindingDB Entry DOI: 10.7270/Q2765CJG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Phosphodiesterase (TcrPDEC) (Trypanosoma cruzi)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O Show InChI InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	7.5	24
University of North Carolina					Assay Description Enzymatic activities were assayed using [3H] cAMP and [3H]cGMP as substrate.				J Biol Chem 287: 11788-97 (2012) Article DOI: 10.1074/jbc.M111.326777 BindingDB Entry DOI: 10.7270/Q2K9364D
					More data for this Ligand-Target Pair
Tumor necrosis factor (Homo sapiens (Human))	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O Show InChI InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	8.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description TNF-alpha production in PBMC by ELISA method				J Med Chem 39: 2-9 (1996) Article DOI: 10.1021/jm940845j BindingDB Entry DOI: 10.7270/Q29S1Q46
					More data for this Ligand-Target Pair
Bile salt export pump (Homo sapiens (Human))	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O Show InChI InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>1.35E+5	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc Curated by ChEMBL					Assay Description Inhibition of human BSEP expressed in fall armyworm sf9 cell plasma membrane vesicles assessed as reduction in vesicle-associated [3H]-taurocholate t...				Toxicol Sci 118: 485-500 (2010) Article DOI: 10.1093/toxsci/kfq269 BindingDB Entry DOI: 10.7270/Q26Q20JN
					More data for this Ligand-Target Pair
Bile salt export pump (Homo sapiens (Human))	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O Show InChI InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3	PDB Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.33E+5	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc Curated by ChEMBL					Assay Description Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to ...				Toxicol Sci 136: 216-41 (2013) Article DOI: 10.1093/toxsci/kft176 BindingDB Entry DOI: 10.7270/Q2JM2D2D
					More data for this Ligand-Target Pair
Multidrug resistance-associated protein 4 (Homo sapiens (Human))	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O Show InChI InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.33E+5	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc Curated by ChEMBL					Assay Description Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...				Toxicol Sci 136: 216-41 (2013) Article DOI: 10.1093/toxsci/kft176 BindingDB Entry DOI: 10.7270/Q2JM2D2D
					More data for this Ligand-Target Pair
Canalicular multispecific organic anion transporter 1 (Homo sapiens (Human))	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O Show InChI InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3	Reactome pathway UniProtKB/SwissProt antibodypedia GoogleScholar	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.33E+5	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc Curated by ChEMBL					Assay Description Inhibition of human MRP2 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...				Toxicol Sci 136: 216-41 (2013) Article DOI: 10.1093/toxsci/kft176 BindingDB Entry DOI: 10.7270/Q2JM2D2D
					More data for this Ligand-Target Pair
Canalicular multispecific organic anion transporter 2 (Homo sapiens (Human))	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O Show InChI InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.33E+5	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc Curated by ChEMBL					Assay Description Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ...				Toxicol Sci 136: 216-41 (2013) Article DOI: 10.1093/toxsci/kft176 BindingDB Entry DOI: 10.7270/Q2JM2D2D
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B (Homo sapiens (Human))	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O Show InChI InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3	PDB Reactome pathway UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	>9.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Jagiellonian University Curated by ChEMBL					Assay Description Inhibition of human GST-tagged PDE4B expressed in baculovirus infected Sf9 insect cells using cAMP as substrate after 10 mins by PDE-Glo Phosphodiest...				Eur J Med Chem 146: 381-394 (2018) BindingDB Entry DOI: 10.7270/Q2XD1496
					More data for this Ligand-Target Pair
Cholinesterases; ACHE & BCHE (Homo sapiens (Human))	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O Show InChI InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate treated 5 mins before substrate addition measured up to 4 mins by Ellman's m...				Bioorg Med Chem Lett 23: 4336-41 (2013) BindingDB Entry DOI: 10.7270/Q2JD50Q1
					More data for this Ligand-Target Pair
Chitinase Mutant (E177A) (Aspergillus fumigatus)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O Show InChI InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3	PDB MMDB B.MOAD GoogleScholar	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	3.60E+4	n/a	n/a	n/a	n/a	n/a
University of Dundee					Assay Description Fluorescence measurements were carried out with a Varian Cary Eclipse fluorescence spectrophotometer. Emission spectra were recorded from 330-360 nm ...				Chem Biol 12: 973-80 (2005) Article DOI: 10.1016/j.chembiol.2005.07.009 BindingDB Entry DOI: 10.7270/Q2765CJG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Chitinase Mutant (M243A) (Aspergillus fumigatus)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O Show InChI InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3	PDB MMDB B.MOAD GoogleScholar	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	1.80E+4	n/a	n/a	n/a	n/a	n/a
University of Dundee					Assay Description Fluorescence measurements were carried out with a Varian Cary Eclipse fluorescence spectrophotometer. Emission spectra were recorded from 330-360 nm ...				Chem Biol 12: 973-80 (2005) Article DOI: 10.1016/j.chembiol.2005.07.009 BindingDB Entry DOI: 10.7270/Q2765CJG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Chitinase Mutant (E322A) (Aspergillus fumigatus)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O Show InChI InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3	PDB MMDB B.MOAD GoogleScholar	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	4.50E+4	n/a	n/a	n/a	n/a	n/a
University of Dundee					Assay Description Fluorescence measurements were carried out with a Varian Cary Eclipse fluorescence spectrophotometer. Emission spectra were recorded from 330-360 nm ...				Chem Biol 12: 973-80 (2005) Article DOI: 10.1016/j.chembiol.2005.07.009 BindingDB Entry DOI: 10.7270/Q2765CJG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Chitinase Mutant (D246A) (Aspergillus fumigatus)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O Show InChI InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3	PDB MMDB B.MOAD GoogleScholar	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	6.20E+4	n/a	n/a	n/a	n/a	n/a
University of Dundee					Assay Description Fluorescence measurements were carried out with a Varian Cary Eclipse fluorescence spectrophotometer. Emission spectra were recorded from 330-360 nm ...				Chem Biol 12: 973-80 (2005) Article DOI: 10.1016/j.chembiol.2005.07.009 BindingDB Entry DOI: 10.7270/Q2765CJG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Chitinase Mutant (D175A) (Aspergillus fumigatus)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O Show InChI InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3	PDB MMDB B.MOAD GoogleScholar	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	1.00E+5	n/a	n/a	n/a	n/a	n/a
University of Dundee					Assay Description Fluorescence measurements were carried out with a Varian Cary Eclipse fluorescence spectrophotometer. Emission spectra were recorded from 330-360 nm ...				Chem Biol 12: 973-80 (2005) Article DOI: 10.1016/j.chembiol.2005.07.009 BindingDB Entry DOI: 10.7270/Q2765CJG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Chitinase Mutant (A217G) (Aspergillus fumigatus)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O Show InChI InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3	PDB MMDB B.MOAD GoogleScholar	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	7.70E+4	n/a	n/a	n/a	n/a	n/a
University of Dundee					Assay Description Fluorescence measurements were carried out with a Varian Cary Eclipse fluorescence spectrophotometer. Emission spectra were recorded from 330-360 nm ...				Chem Biol 12: 973-80 (2005) Article DOI: 10.1016/j.chembiol.2005.07.009 BindingDB Entry DOI: 10.7270/Q2765CJG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Endochitinase B1 (Aspergillus fumigatus)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O Show InChI InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	n/a	4.30E+4	n/a	n/a	n/a	n/a	n/a
University of Dundee					Assay Description Fluorescence measurements were carried out with a Varian Cary Eclipse fluorescence spectrophotometer. Emission spectra were recorded from 330-360 nm ...				Chem Biol 12: 973-80 (2005) Article DOI: 10.1016/j.chembiol.2005.07.009 BindingDB Entry DOI: 10.7270/Q2765CJG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Chitinase 1 (Homo sapiens (Human))	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O Show InChI InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	9.80E+4	n/a	n/a	n/a	n/a	5.5	30
University of Dundee					Assay Description The IC50s of inhibitor against the human chitinase were determined using the fluorogenic substrate 4MU-NAG3. The fluorescence of the liberated 4MU wa...				Chem Biol 12: 973-80 (2005) Article DOI: 10.1016/j.chembiol.2005.07.009 BindingDB Entry DOI: 10.7270/Q2765CJG
					More data for this Ligand-Target Pair
Cholinesterases; ACHE & BCHE (Homo sapiens (Human))	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O Show InChI InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	6.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Waterloo Curated by ChEMBL					Assay Description Inhibition of human AChE using acetylthiocholine iodide as substrate treated 5 mins before substrate addition measured up to 4 mins by Ellman's metho...				Bioorg Med Chem Lett 23: 4336-41 (2013) BindingDB Entry DOI: 10.7270/Q2JD50Q1
					More data for this Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A (Homo sapiens (Human))	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O Show InChI InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	1.68E+5	n/a	n/a	n/a	n/a	7.5	30
University of Dundee					Assay 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...				Chem Biol 12: 973-80 (2005) Article DOI: 10.1016/j.chembiol.2005.07.009 BindingDB Entry DOI: 10.7270/Q2765CJG
					More data for this Ligand-Target Pair				3D Structure (crystal)