TEP

THEOPHYLLINE

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is present as a standalone ligand in 15 entries

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Chemical Component Summary
Name	THEOPHYLLINE
Identifiers	1,3-dimethyl-7H-purine-2,6-dione
Formula	C₇ H₈ N₄ O₂
Molecular Weight	180.164
Type	NON-POLYMER
Isomeric SMILES	CN1c2c([nH]cn2)C(=O)N(C1=O)C
InChI	InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
InChIKey	ZFXYFBGIUFBOJW-UHFFFAOYSA-N

Chemical Details
Formal Charge	0
Atom Count	21
Chiral Atom Count	0
Bond Count	22
Aromatic Bond Count	10

Drug Info: DrugBank

DrugBank ID	DB00277
Name	Theophylline
Groups	approved
Description	A methylxanthine derivative from tea with diuretic, smooth muscle relaxant, bronchial dilation, cardiac and central nervous system stimulant activities. Mechanistically, theophylline acts as a phosphodiesterase inhibitor, adenosine receptor blocker, and histone deacetylase activator. Theophylline is marketed under several brand names such as Uniphyl and Theochron, and it is indicated mainly for asthma, bronchospasm, and COPD.
Synonyms	Theophyllin Theophylline 1,3-dimethyl-7H-purine-2,6-dione Theophylline sodium glycinate Theophylline anhydrous Theophylline, anhydrous 1,3-dimethylxanthine Teofilina
Brand Names	I D M Expectorant Tab Ratio-theo-bronc Theochron Srt 100mg Theolair Tab 250mg Theophylline in Dextrose Theo-SR 300 Srt 300mg Theolair SR Tab 200mg Theophylline 1.6mg and 5% Dextrose Inj Idm Tab Theophylline Rougier Elixir Theophylline(Anhydrous) Theolair Tab 125mg Theolair SR Tab 300mg Theophylline 4mg and 5% Dextrose Inj Theophylline Anhydrous Theolair SR Tab 250mg Slo-bid 300 Slo-bid 200 Theophylline Extended Release Theophylline Theophylline 80mg/15ml Quibron T SR Tab 300mg Theolair SR Tab 500mg Senophylline Theochron Srt 200mg Slo-bid 50 Theophylline (Anhydrous) Theo-dur 300 mg Theo-dur 450 mg PMS-theophylline Elixir Theochron Srt 300mg Theophylline 0.8mg and 5% Dextrose Inj Theo ER Slo-bid 100 Apo-theo ER Theo-24 Elixir De Theophylline Tedral Tab Theo-dur 100 mg Theophylline Elx Uniphyl Teva-theophylline SR Elixophyllin Aa-theo LA Quibron-T Quibron T/SR Pulmophylline Elx Theophylline Elixir Theolair Theophylline 0.8mg/ml In 5% Dextrose Inj Theo-dur 200 mg
Indication	For the treatment of the symptoms and reversible airflow obstruction associated with chronic asthma and other chronic lung diseases, such as emphysema and chronic bronchitis.
Categories	Agents that reduce seizure threshold Alkaloids Anti-Asthmatic Agents Autonomic Agents Bronchodilator Agents Cardiovascular Agents Cytochrome P-450 CYP1A2 Substrates Cytochrome P-450 CYP1A2 Substrates with a Narrow Therapeutic Index Cytochrome P-450 CYP2C8 Substrates Cytochrome P-450 CYP2D6 Substrates Cytochrome P-450 CYP2D6 Substrates with a Narrow Therapeutic Index Cytochrome P-450 CYP2E1 Substrates Cytochrome P-450 CYP2E1 Substrates with a Narrow Therapeutic Index Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 CYP3A4 Substrates with a Narrow Therapeutic Index Cytochrome P-450 Substrates Drugs for Obstructive Airway Diseases Enzyme Inhibitors Heterocyclic Compounds, Fused-Ring Narrow Therapeutic Index Drugs Neurotransmitter Agents Peripheral Nervous System Agents Phosphodiesterase 5 Inhibitors Phosphodiesterase Inhibitors Purinergic Agents Purinergic Antagonists Purinergic P1 Receptor Antagonists Purines Purinones Respiratory Smooth Muscle Relaxants Respiratory System Agents Vasodilating Agents Xanthine derivatives Xanthines and Adrenergics
ATC-Code	R03DA54 R03DA74 R03DA20 R03DA04 R03DB04
CAS number	58-55-9

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Adenosine receptor A1	MPPSISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVS...	unknown	antagonist
Adenosine receptor A2a	MPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAA...	unknown	antagonist
Adenosine receptor A2b	MLLETQDALYVALELVIAALSVAGNVLVCAAVGTANTLQTPTNYFLVSLA...	unknown	antagonist
cAMP-specific 3',5'-cyclic phosphodiesterase 4B	MKKSRSVMTVMADDNVKDYFECSLSKSYSSSSNTLGIDLWRGRRCCSGNL...	unknown	inhibitor
cGMP-specific 3',5'-cyclic phosphodiesterase	MERAGPSFGQQRQQQQPQQQKQQQRDQDSVEAWLDDHWDFTFSYFVRKAT...	unknown	inhibitor
cAMP-specific 3',5'-cyclic phosphodiesterase 4A	MEPPTVPSERSLSLSLPGPREGQATLKPPPQHLWRQPRTPIRIQQRGYSD...	unknown	inhibitor
cGMP-inhibited 3',5'-cyclic phosphodiesterase A	MAVPGDAARVRDKPVHSGVSQAPTAGRDCHHRADPASPRDSGCRGCWGDL...	unknown	inhibitor
Histone deacetylase 2	MAYSQGGGKKKVCYYYDGDIGNYYYGQGHPMKPHRIRMTHNLLLNYGLYR...	unknown	activator
Copine-1	MAHCVTLVQLSISCDHLIDKDIGSKSDPLCVLLQDVGGGSWAELGRTERV...	unknown
Minor histocompatibility antigen H13	MDSALSDPHNGSAEAGGPTNSTTRPPSTPEGIALAYGSLLLMALLPIFFG...	unknown
Nodal modulator 1	MLVGQGAGPLGPAVVTAAVVLLLSGVGPAHGSEDIVVGCGGFVKSDVEIN...	unknown
Poly [ADP-ribose] polymerase 1	MAESSDKLYRVEYAKSGRASCKKCSESIPKDSLRMAIMVQSPMFDGKVPH...	unknown
Protein RIC-3	MAYSTVQRVALASGLVLALSLLLPKAFLSRGKRQEPPPTPEGKLGRFPPM...	unknown
Tubulin monoglycylase TTLL3	MNRLRNAKIYVERAVKQKKIFTIQGCYPVIRCLLRRRGWVEKKMVHRSGP...	unknown
Cytochrome P450 1A1	MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIG...	unknown	substrate,inhibitor
Cytochrome P450 1B1	MGTSLSPNDPWPLNPLSIQQTTLLLLLSVLATVHVGQRLLRQRRRQLRSA...	unknown	substrate
Cytochrome P450 2D6	MGLEALVPLAVIVAIFLLLVDLMHRRQRWAARYPPGPLPLPGLGNLLHVD...	unknown	substrate
Cytochrome P450 1A2	MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPL...	unknown	substrate
Adenosine deaminase	MAQTPAFDKPKVELHVHLDGSIKPETILYYGRRRGIALPANTAEGLLNVI...	unknown	inhibitor,inducer
Cytochrome P450 2E1	MSALGVTVALLVWAAFLLLVSMWRQVHSSWNLPPGPFPLPIIGNLFQLEL...	unknown	substrate
Cytochrome P450 3A4	MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNI...	unknown	substrate
Solute carrier family 22 member 7	MGFEELLEQVGGFGPFQLRNVALLALPRVLLPLHFLLPIFLAAVPAHRCA...	unknown	inhibitor
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Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource Name	Reference
Pharos	CHEMBL190
PubChem	2153
ChEMBL	CHEMBL190
ChEBI	CHEBI:28177
CCDC/CSD	THEOCP, BUKYOX, HURPOC, KIGLOC, DEDMEH, DIPJAQ, FISNIH, LUKXUL, KIGKAN, AWIJEW, BAPLOT06, CODCOO, DOPNED, KIGLUI, DUCROJ, MEPMAY, BAPLOT02, LEDVOH, BAPLOT03, DUXZAX, HOCCUZ, KIGLES, HUMNEK01, KIGLUI01, DEYREF, DOXFIH, HEBFIF, BAPLOT01, DOPMUS, KICWIE, EVEYAH, DOPNAZ, DUWXAW, HINTOQ, CIZTAH, NEHJER, GAFTUE, HEBFEB, KAMQIB, IJIBEJ, HUMNEK, KIGLIW, KIGLES01, BAPLOT05, CSATEO, BAPLOT04, IJIBEJ01, GEKMUH, HUHQIN01, BAPLOT09
COD	4510940, 7212475, 2235895, 4500220, 4500221, 4511895, 4511896, 4511897, 4511899, 4511900, 7201986, 2018307, 4513335, 4513785, 4513786, 4513787, 4513790, 4513791, 4513792, 2212751, 7215947, 7215948, 7215949, 7215951, 7215952, 7215953, 2223173, 2232996, 2020422, 4505532, 4505533, 2214180, 2021130, 7229994, 7229995, 7229997, 7229998, 7229999, 2311903, 7220330, 1505175, 1505177, 1505185

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.

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TEP

THEOPHYLLINE

Chemical Component Summary

Chemical Details

Drug Info: DrugBank

Drug Targets

Related Resource References