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)c2c(ncn2C)N(C1=O)C

InChI Key: InChIKey=BYPFEZZEUUWMEJ-UHFFFAOYSA-N

Data: 9 KI  15 IC50  10 Kd

PDB links: 6 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 33 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 nM	koff s-1	kon M-1s-1	pH	Temp °C
cAMP-specific 3',5'-cyclic phosphodiesterase 4A (Human)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	1.68E+5	n/a	n/a	n/a	n/a	7.5	30
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Bile salt export pump (Human)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	>1.35E+5	n/a	n/a	n/a	n/a	n/a	n/a
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cAMP-specific 3',5'-cyclic phosphodiesterase 4A (Human)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	1.68E+5	n/a	n/a	n/a	n/a	n/a	n/a
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cAMP-specific 3',5'-cyclic phosphodiesterase 4A (Human)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	1.68E+5	n/a	n/a	n/a	n/a	n/a	n/a
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Tumor necrosis factor (Human)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	8.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
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Acetylcholinesterase (Human)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	6.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
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Cholinesterase (Human)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
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cAMP-specific 3',5'-cyclic phosphodiesterase 4B (Human)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	>9.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
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Bile salt export pump (Human)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	>1.33E+5	n/a	n/a	n/a	n/a	n/a	n/a
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ATP-binding cassette sub-family C member 3 (Human)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	>1.33E+5	n/a	n/a	n/a	n/a	n/a	n/a
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ATP-binding cassette sub-family C member 2 (Human)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	>1.33E+5	n/a	n/a	n/a	n/a	n/a	n/a
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ATP-binding cassette sub-family C member 4 (Human)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	>1.33E+5	n/a	n/a	n/a	n/a	n/a	n/a
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Phosphodiesterase (Trypanosoma cruzi)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	7.5	24
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Chitotriosidase-1 (Human)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	9.80E+4	n/a	n/a	n/a	n/a	5.5	30
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Endochitinase B1 (Neosartorya fumigata)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	n/a	4.30E+4	n/a	n/a	n/a	n/a	n/a
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Endochitinase B1 [A217G] (Aspergillus fumigatus)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	n/a	7.70E+4	n/a	n/a	n/a	n/a	n/a
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Endochitinase B1 [Y245F] (Aspergillus fumigatus)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	n/a	6.40E+4	n/a	n/a	n/a	n/a	n/a
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Endochitinase B1 [T138A] (Aspergillus fumigatus)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	n/a	6.50E+4	n/a	n/a	n/a	n/a	n/a
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Endochitinase B1 [R301K] (Aspergillus fumigatus)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	n/a	1.70E+4	n/a	n/a	n/a	n/a	n/a
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Endochitinase B1 [E177A] (Aspergillus fumigatus)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	n/a	3.60E+4	n/a	n/a	n/a	n/a	n/a
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Endochitinase B1 [M243A] (Aspergillus fumigatus)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	n/a	1.80E+4	n/a	n/a	n/a	n/a	n/a
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Endochitinase B1 [E322A] (Aspergillus fumigatus)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	n/a	4.50E+4	n/a	n/a	n/a	n/a	n/a
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Endochitinase B1 [D246A] (Aspergillus fumigatus)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	n/a	6.20E+4	n/a	n/a	n/a	n/a	n/a
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Endochitinase B1 [D175A] (Aspergillus fumigatus)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES Show InChI	GoogleScholar	UniChem		n/a	n/a	n/a	1.00E+5	n/a	n/a	n/a	n/a	n/a
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Adenosine receptor A2b (Human)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES Show InChI	GoogleScholar	UniChem		5.18E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
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Adenosine receptor A1 (Bovine)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES Show InChI	GoogleScholar	UniChem		>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
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Adenosine receptor A2a (Human)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES Show InChI	GoogleScholar	UniChem		>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
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Adenosine receptor A1 (Rat)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES Show InChI	GoogleScholar	UniChem		>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
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Adenosine receptor A2a (Human)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES Show InChI	GoogleScholar	UniChem		>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
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Adenosine receptor A1 (Rat)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES Show InChI	GoogleScholar	UniChem		>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
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Endochitinase B1 (Neosartorya fumigata)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES Show InChI	GoogleScholar	UniChem		3.70E+4	-6.28	1.26E+5	n/a	n/a	n/a	n/a	5.5	37
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cAMP-specific 3',5'-cyclic phosphodiesterase 4A/4B/4C/4D (Human)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES Show InChI	GoogleScholar	UniChem		3.77E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
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Adenosine receptor A1 (Guinea pig)	BDBM10850 (1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...) Show SMILES Show InChI	GoogleScholar	UniChem		1.80E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
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