acompound

Showing entry for Theobromine

General Compound Information
BXGC Id	BXGC0000205
Compound Name	Theobromine
Structure
Formula	C7H8N4O2
InchiKey	YAPQBXQYLJRXSA-UHFFFAOYSA-N
SMILES	CN1C=NC2=C1C(=O)NC(=O)N2C
Inchi	InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
IUPAC	3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
Molecular Weight	180.16
Pubchem Id	5429
Chembl Id	CHEMBL1114

Targets of Information Source

DrugBank

DB01412

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Groups	Target Type
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Groups	Target Type
P30542	BXGT009436	Adenosine receptor A1	reviewed	G-protein coupled receptor	ADORA1	investigational	antagonist
P29274	BXGT009327	Adenosine receptor A2a	reviewed	G-protein coupled receptor	ADORA2A	investigational	antagonist
Q07343	BXGT012926	cAMP-specific 3',5'-cyclic phosphodiesterase 4B	reviewed	-	PDE4B	investigational	inhibitor

PDB

37T

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	Ka M-1
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	Ka M-1
A4GE70	BXGT001213	3,7-dimethylxanthine N-methyltransferase	reviewed	DXMT1	-	-	-	-	-
H9N289	BXGT024287	Methylxanthine N1-demethylase NdmA	reviewed	ndmA	-	-	-	-	-

Binding DB

50014260

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	EC50 nM
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	EC50 nM
reviewed	BXGT009016	Adenosine receptor A1	reviewed		Adora1	>10000	-	-	-
reviewed	BXGT009236	Adenosine receptor A1	reviewed		ADORA1	>10000	-	-	-
reviewed	BXGT009327	Adenosine receptor A2a	reviewed	G-protein coupled receptor	ADORA2A	>10000	-	-	-
reviewed	BXGT009016	Adenosine receptor A1	reviewed		Adora1	105000	-	-	-
reviewed	BXGT009437	Adenosine receptor A2a	reviewed		Adora2a	>250000	-	-	-
reviewed	BXGT009437	Adenosine receptor A2a	reviewed		Adora2a	250000	-	-	-

CHEMBL

CHEMBL1114

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	width="10%">Type	Relation	value	Units
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Type	Relation	value	Units
P83916	BXGT012025	Chromobox protein homolog 1	reviewed	Epigenetic regulator	CBX1	Potency	-	39810	nM
P08684	BXGT006812	Cytochrome P450 3A4	reviewed	Enzyme	CYP3A4	AC50	-	-	-
P25099	BXGT009016	Adenosine receptor A1	reviewed	-	Adora1	Ki	'='	105000	nM
O42275	BXGT004559	Acetylcholinesterase	reviewed	-	ache	Inhibition	'='	39	%
Q9NPD5	BXGT021151	Solute carrier organic anion transporter family member 1B3	reviewed	Transporter	SLCO1B3	Inhibition	'='	101	%
P08684	BXGT006812	Cytochrome P450 3A4	reviewed	Enzyme	CYP3A4	Potency	'='	25118	nM
P30543	BXGT009437	Adenosine receptor A2a	reviewed	-	Adora2a	Ki	'>'	250000	nM
P29276	BXGT009329	Adenosine receptor A2b	reviewed	-	Adora2b	Ki	'>'	250000	nM
P11712	BXGT007738	Cytochrome P450 2C9	reviewed	-	CYP2C9	AC50	-	-	-
P28482	BXGT009263	Mitogen-activated protein kinase 1	reviewed	Kinase	MAPK1	Potency	'='	4	nM
Q96KQ7	BXGT019687	Histone-lysine N-methyltransferase EHMT2	reviewed	Epigenetic regulator	EHMT2	Potency	-	17782	nM
Q01453	BXGT012588	Peripheral myelin protein 22	reviewed	Cellular structure	PMP22	Potency	'='	84921	nM
P15289	BXGT008102	Arylsulfatase A	reviewed	Enzyme	ARSA	Potency	-	84	nM
P81908	BXGT011959	Cholinesterase	reviewed	-	BCHE	Inhibition	'='	3	%
P33261	BXGT009707	Cytochrome P450 2C19	reviewed	-	CYP2C19	AC50	-	-	-
P30543	BXGT009437	Adenosine receptor A2a	reviewed	-	Adora2a	Inhibition	'='	40	%
P29276	BXGT009329	Adenosine receptor A2b	reviewed	-	Adora2b	Inhibition	'='	40	%
Q12809	BXGT013267	Potassium voltage-gated channel subfamily H member 2	reviewed	Ion channel	KCNH2	Potency	-	25118	nM
P30543	BXGT009437	Adenosine receptor A2a	reviewed	-	Adora2a	Ki	'='	250000	nM
P29276	BXGT009329	Adenosine receptor A2b	reviewed	-	Adora2b	Ki	'='	250000	nM
Q13526	BXGT013369	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	reviewed	-	PIN1	Potency	-	37933	nM
P05177	BXGT006336	Cytochrome P450 1A2	reviewed	Enzyme	CYP1A2	AC50	-	-	-
O94782	BXGT005332	Ubiquitin carboxyl-terminal hydrolase 1	reviewed	Enzyme	USP1	Potency	-	35481	nM
P08482	BXGT006775	Muscarinic acetylcholine receptor M1	reviewed	-	Chrm1	Potency	'='	11	nM
Q96KQ7	BXGT019687	Histone-lysine N-methyltransferase EHMT2	reviewed	Epigenetic regulator	EHMT2	Potency	-	11220	nM
P10635	BXGT007595	Cytochrome P450 2D6	reviewed	-	CYP2D6	AC50	-	-	-
P19793	BXGT008515	Retinoic acid receptor RXR-alpha	reviewed	Nuclear receptor	RXRA	Potency	-	25118	nM
O15648	BXGT004185	ATP-dependent 6-phosphofructokinase	reviewed	-	pfk	Potency	-	26854	nM
Q9Y6L6	BXGT022334	Solute carrier organic anion transporter family member 1B1	reviewed	Transporter	SLCO1B1	Inhibition	'='	93	%

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00038	Tea	Camellia sinensis	Teas
BXGF00054	Lemon	Citrus limon	Fruits
BXGF00055	Pummelo	Citrus maxima	Fruits
BXGF00058	Coffee	Coffea	Coffee and coffee products
BXGF00059	Arabica coffee	Coffea arabica	Coffee and coffee products
BXGF00182	Cocoa bean	Theobroma cacao	Cocoa and cocoa products
BXGF00250	Breakfast cereal		Cereals and cereal products
BXGF00254	Biscuit		Cereals and cereal products
BXGF00577	Yogurt		Milk and milk products
BXGF00581	Ice cream		Confectioneries
BXGF00593	Cake		Confectioneries
BXGF00598	Pastry		Confectioneries
BXGF00624	Other beverage		Beverages
BXGF00630	Syrup		Baking goods
BXGF00633	Chocolate spread		Confectioneries
BXGF00636	Other candy		Confectioneries
BXGF00641	Cocoa powder		Cocoa and cocoa products
BXGF00642	Chocolate		Cocoa and cocoa products
BXGF00643	Hot chocolate		Cocoa and cocoa products
BXGF00655	Icing		Confectioneries
BXGF00656	Snack bar		Snack foods
BXGF00668	Cream substitute		Baking goods
BXGF00681	Junket		Confectioneries
BXGF00684	Other frozen dessert		Confectioneries
BXGF00689	Pudding		Confectioneries
BXGF00690	Waffle		Dishes
BXGF00691	Soy milk		Soy
BXGF00698	Coffee mocha		Coffee and coffee products
BXGF00709	Nutritional drink		Beverages
BXGF00734	Pie crust		Baking goods
BXGF00736	Pie		Confectioneries
BXGF00739	Ice cream cone		Baking goods
BXGF00777	Soft drink		Beverages
BXGF00778	Frozen yogurt		Confectioneries
BXGF00779	Milkshake		Confectioneries
BXGF00780	Chocolate mousse		Confectioneries
BXGF00793	Fudge		Confectioneries
BXGF00794	Candy bar		Confectioneries
BXGF00812	Cocoa and cocoa products		Cocoa and cocoa products
BXGF00821	Nuts		Nuts
BXGF00899	Orthosphenia mexicana	Orthosphenia mexicana	Others
BXGF00933	Eupatorium gracile	Eupatorium gracile	Medicinal Plant
BXGF01452	Baccharis megapotamica	Baccharis megapotamica	Others
BXGF01646	Alstonia deplanchei	Alstonia deplanchei	Others
BXGF01753	Stevia mercedensis	Stevia mercedensis	Others
BXGF01827	Melochia tomentosa	Melochia tomentosa	Others
BXGF01861	Senecio latifolius	Senecio latifolius	Others
BXGF01926	Flemingia congesta	Flemingia congesta	Medicinal Plant
BXGF01950	Senecio rivularis	Senecio rivularis	Medicinal Plant
BXGF01972	Ficus simplicissima	Ficus simplicissima	Medicinal Plant
BXGF02063	Quercus dentata	Quercus dentata	Medicinal Plant
BXGF02114	Aconitum pseudohuiliense	Aconitum pseudohuiliense	Medicinal Plant
BXGF02178	Erigeron crispus	Erigeron crispus	Others
BXGF02229	Marrubium supinum	Marrubium supinum	Medicinal Plant
BXGF02260	Cacalia bicolor	Cacalia bicolor	Others
BXGF02279	Ceratozamia fuscoviridis	Ceratozamia fuscoviridis	Others
BXGF02292	Styrax perkinsiae	Styrax perkinsiae	Others
BXGF02339	Haplophyllum dauricum	Haplophyllum dauricum	Others
BXGF02360	Solanum elaeagnifolium	Solanum elaeagnifolium	Medicinal Plant
BXGF02430	Thuja standishii	Thuja standishii	Medicinal Plant
BXGF02763	Iryanthera coriacea	Iryanthera coriacea	Others
BXGF03352	Verbesina rupestris	Verbesina rupestris	Others
BXGF03839	Asteriscus graveolens	Asteriscus graveolens	Others
BXGF04123	Swinglea glutinosa	Swinglea glutinosa	Human Edible Plant
BXGF04239	Citrus glauca	Citrus glauca	Human Edible Plant
BXGF04481	Rubia oncotricha	Rubia oncotricha	Medicinal Plant
BXGF04576	Boronia coerulescens	Boronia coerulescens	Others
BXGF04589	Ilex purpurea	Ilex purpurea	Others
BXGF04637	Acanthophyllum elatius	Acanthophyllum elatius	Others
BXGF04831	Strychnos tabascana	Strychnos tabascana	Others
BXGF04987	Honorius nutans	Honorius nutans	Others
BXGF05278	Relhania pumila	Relhania pumila	Others
BXGF05312	Critonia quadrangularis	Critonia quadrangularis	Others
BXGF05529	Oxyanthus speciosus	Oxyanthus speciosus	Medicinal Plant
BXGF05854	Codium decorticatum	Codium decorticatum	Others
BXGF05877	Rheum tanguticum	Rheum tanguticum	Medicinal Plant
BXGF06154	Metalasia bolusii	Metalasia bolusii	Others
BXGF06173	Aconitum sachalinense	Aconitum sachalinense	Medicinal Plant
BXGF06292	Centrosema pascuorum	Centrosema pascuorum	Others

The compound-realted diseases

Diseases

BXGD Id	Disease Name	CUI Disease Id	Disease Class Name	Number of targets^{?Number of targets related to compound connecting disease, higher numbers indicate the compound is more associated with the disease}