CFF

CAFFEINE

Created:	2000-05-16
Last modified:	2020-06-05

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72 entries where CFF is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	24
Chiral Atom Count	0
Bond Count	25
Aromatic Bond Count	10

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Chemical Component Summary
Name	CAFFEINE
Synonyms	3,7-DIHYDRO-1,3,7-TRIMETHYL-1H-PURINE-2,6-DIONE
Systematic Name (OpenEye OEToolkits)	1,3,7-trimethylpurine-2,6-dione
Formula	C₈ H₁₀ N₄ O₂
Molecular Weight	194.191
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C2N(c1ncn(c1C(=O)N2C)C)C
SMILES	CACTVS	3.341	Cn1cnc2N(C)C(=O)N(C)C(=O)c12
SMILES	OpenEye OEToolkits	1.5.0	Cn1cnc2c1C(=O)N(C(=O)N2C)C
Canonical SMILES	CACTVS	3.341	Cn1cnc2N(C)C(=O)N(C)C(=O)c12
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cn1cnc2c1C(=O)N(C(=O)N2C)C
InChI	InChI	1.03	InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
InChIKey	InChI	1.03	RYYVLZVUVIJVGH-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB00201 ?
Name	Caffeine
Groups	approved
Description	Caffeine is a drug of the methylxanthine class used for a variety of purposes, including certain respiratory conditions of the premature newborn, pain relief, and to combat drowsiness. Caffeine is similar in chemical structure to [Theophylline] and [Theobromine].[A187691,L9851] It can be sourced from coffee beans, but also occurs naturally in various teas and cacao beans, which are different than coffee beans.[T716] Caffeine is also used in a variety of cosmetic products and can be administered topically, orally, by inhalation, or by injection.[T716] The caffeine citrate injection, used for apnea of the premature newborn, was initially approved by the FDA in 1999.[L9863] According to an article from 2017, more than 15 million babies are born prematurely worldwide. This correlates to about 1 in 10 births. Premature birth can lead to apnea and bronchopulmonary dysplasia, a condition that interferes with lung development and may eventually cause asthma or early onset emphysema in those born prematurely.[A187694] Caffeine is beneficial in preventing and treating apnea and bronchopulmonary dysplasia in newborns, improving the quality of life of premature infants.[T716]
Synonyms	Coffeinum Thein Methyltheobromine Mateína 7-methyltheophylline Theine 1-methyltheobromine Koffein 1,3,7-trimethyl-2,6-dioxopurine Caffeine Coffein Caffeinum 1,3,7-trimethylpurine-2,6-dione 3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion Anhydrous caffeine Teína Guaranine Caffeine citrate Caféine Cafeína 1,3,7-trimethylxanthine
Brand Names	Zebutal Equaline migraine formula Acetaminophen, Butalbital and Caffeine Added Strength Pain Reliever Butalbital, Acetaminophen, Caffeine Complete Menstrual Relief Bayer Headache Relief Phrenilin Forte Teva-lenoltec No. 1 Acetaminophen, Aspirin and Caffeine Madelon Bayer AM extra stength Cafergot Sup Topcare Migraine Relief Physicians Care Extra Strength Pain Reliever Fioricet with Codeine Pancold S Care One migraine relief Good Sense Stay Awake Novo-gesic-C8 Publix Super Markets Inc Elevate Hair Regrowth Foam Novo-gesic C30 Extra Strength Headach Relief Arthriten Joint Pain Relief PMS-pharnal Capsules Walmart Pain Relief Powder Extraprin Acetaminophene Codeine Et Cafeine Caplets Extra Pain Relief Acetaminophen, Aspirin (NSAID) and Caffeine Acetylsalicylic Acid, Caffeine and 8 Mg Codeine Phosphate Signature Care Migraine Relief Sunmark Migraine Relief DG Health migraine relief Pancold A Zee Painaid Back Relief Formula Aramark Pain Free dihydrocodeine bitartrate and aspirin and caffeine DC Trezix Nano Ppc Cafcit Ache and Pain Relief to Go Kirkland Signature Migraine Relief Sinugex 38 Anacin Extra Strength Tablet Best Choice Pain Relief Powder Good Sense Headache Relief Only for Headache Butalbital, Acetaminophen, Caffeine, and Codeine Phosphate Novo Ac and C 8mg Tab PMS-pharnal-C1/2 Capsules Butalbital, Aspirin and Caffeine Midol Complete 4229 First Aid Kit Xpect Pain Away 5% Minoxidil Hair Growth Serum Alertness Aid Maximum Strength Tylo Migraine (Acetaminophen) Goodys Cool Orange JET ALERT Double Strength Kirkland Signature Migraine Headache Relief Tension Headache Relief SMITH BROS WILD CHERRY DAY TIME with Caffeine Soothing Drops Stay Awake Maximum Strength C-2 Buffered With Codeine Walgreens Pain Relief Powder Instantine Tab NoSnooze Circle K Saridon - A Butalbital, Acetaminophen and Caffeine Acetaminophen 500mg Caffeine 65mg Norgesic Topcare Stay Awake Maximum Strength BioElectro Day Sunmark stay awake Excedrin Extra Strength Headache Health Mart Migraine Formula Pain Stoppers Regular Tylenol No.1 Forte Caplets Alertness Aid Cafizetamol Forte Rx Act headache formula added strength Cafergot Tab Acetaminophen 500mg, Caffeine and 8mg Codeine Phosphate Bi Electro Extra Strength Tylenol No 1 Tab Nervine Tab Caffeine Citrate Exdol 15tab Acetaminophen, Caffeine and Codeine Phosphate Tablets Trianal C? Medi First Pain Relief SohMed Alertness Aid Acetaminophen Caffeine & 8mg Cod Phos Tab Acetaminophen 500mg Caffeine 60mg Pyrilamine maleate 15mg Lil Drug Store Headache Relief Extra Strength Valumeds Maximum Strength Stay Awake Tamicode Tablets Triatec Fort/strong Ultra Efficace/ultra Relief Good Sense Migraine Formula 292 Tab Excedrin Migraine Geltabs Extra Pain Relief Tylenol W Codeine No3 Tab Quality Choice Pain Relief Powder Pain Stoppers Esgic Orphenadrine Citrate Aspirin Caffeine Vanquish Digital Headache Smart Sense migraine relief Wampole-acetaminophen/codeine/caffeine Alert Aid Caffeine Capsules 175mg A.C. & C. 8 mg Acetaminophen W Codeine Tab Nu-acetaco #1 BUTALBITAL, ASPIRIN, CAFFEINE and CODEINE PHOSPHATE Aspirin Rapid Relief Pep-Back Ultra Butal/APAP/Caff Dg Health Migraine Relief Anacin Extra Strength Teva-lenoltec No. 2 Good Neighbor Pharmacy headache relief Midol One Arthriten Inflammatory Pain Formula NoDoz Alertness Aid Maximum Strength Sunmark Headache Relief Goodys Migraine Relief Allertness Aid Excedrin Migraine Bayer Rapid Relief Midol Multi-symptom Gelcap Extra Strength Atasol 8 Tylenol W Codeine No2 Tab Fiorinal Anacin Pain Stopper Extra Excedrin Tension Headache Dolgic Plus Dvorah Acetaminophen-caffeine-codeine 292 Tablets Powerbooster Original Pain Aid ESF Topcare Headache Relief Tylenol With Codeine No. 2 - Tab ConRx Alert Anacin Tablet Aramark Back Relief Butalbital, Acetaminophen, and Caffeine Triatec-8 Goodys PM Pain Reliever Headache relief Extra Strength Ercaf Thompson XS Pain Ache Diurex Water Pills XPL Anacin AF 7 Select Migraine Formula pain relief back and body EXTRA STRENGTH Bayer Headache Cafergot Norgesic Forte Teen Pms Relief Complete Caplets Pronal Capsules Family Wellness Migraine Vtol LQ Awake Maximum Strength Dg Health Headache Relief Added Strength Excedrin Menstrual Complete Ultra Headache Relief Bayer Migraine Formula Pain Stoppers Extra Pamprin Max Menstrual Pain Relief Topcare Headache Formula Acetaminophen Caffeine & 8mg Cod. Phos. Tab PhysiciansCare Extra Stregth Pain Reliever Caffeine 200 mg Pain Reliever Added Strength Pain Relief Maximum Strength Aerotab Pain Reliever jet-Alert Maximum Strength Alertness Aid Dihydrocodeine Bitartrate, Acetaminophen and Caffeine Stay Awake Maximum strength Acetaminophen 500mg and Caffeine 65mg C2 Tab With Codeine Headache Relief to Go Neo-Lubrina Fuerte Good Sense headache formula added strength Up and Up Migraine Relief Midol Extra Strength Gelcaps Splizz Pain Reliever - Grapefruit-flavored Foster and Thrive Migraine Relief Headache Relief Extra Strength Ganmaoling 999 Gencebok Aspirin, Caffeine, and Dihydrocodeine Bitartrate Novo-gesic C15 Novominsyrup Anacin With Codeine Tab Alert Alertness Aid EXTRA STRENGTH Headache Relief geltabs Ergotamine Fairfield Health Products Extra Strength Panlor Novo-propoxyn Compound Cap Vanquish Artrifin 24 Caplets Caffeine Extra Strength Pain Aid Acetaminophen Ultra Relief Extra Strength Cove Migraine Relief Extra Strength Tylenol Daytime Relief Asa and Caffeine Diurex Ultimate Painex Tab 0.25gr Pain Reliever Extra Strength Smart Sense Stay Awake Teva-tecnal C 1/4 Diurex Ultra Extra Strength Headache, Caseys 4good Acetaminophen Headache Ultra Relief Scot-Tussin Original SF Multi-Symptom Medi First Plus Pain Ache Alert Aid Caffeine Tablets 175mg Extra Strength Contac Plus Cold Nasal Congestion Ac and C Tab 1/8gr Ara Menstrual Complete MigraTen Fiorinal Tab PANADOL Extra Apo-acetaco #1 Acetylsalicylic Acid, Caffeine & 8 Mg Codeine Phosphate Tablets Extra Strength Tylenol Total Cough, Cold & Flu Sunmark migraine relief Acetaminophen With Codeine - Caplet Atasol 15 Equaline headache formula added strength Oradrine Tablets Xpect Pain Away Extra Strength Acetaminophen, Caffeine, and 8mg Of Codeine Phosphate Tablets Headache Relief To Go Leader Migraine Relief Migrafein FORTE Exdol 8 Tab Reese Headache Powders Pain Reliever 2 Fiorinal-C 1/2 Trianal Tablet Caffeine Maximum Strength Sunmark Tension Headache Butalbital, Acetaminophen and Caffeine with Codeine Phosphate Emertabs Tab Acetaminophen, Caffeine & Codeine Norgesic Tab Exdol-30 A.C. & C 8mg Tab Atasol 30 Circle K Headache Relief Extra Strength Goodys Extra Strength Formu Care pain reliever added strength Buscapina Excedrin GOODYS Hangover First Aid Shot Therapy Pain relief 222 Tablets Fiorinal with Codeine Careline Perfect Care BB C2 Buffered Tab Menstrual Relief Extra Strength Acet 3 Excedrin PM Triple Action Caplets and Excedrin Tension Headache Pronal - C1/2 Capsules Texaclear Pain Reliever Caffeine Citrate Injection USP Butalbital, Acetaminophen and Caffeine Plus Wigraine Suppositories Tylenol Advanced Headache Amazon Basic Care Migraine Relief Aramark Pain-Free Extra Strength SohMed Pain Reliever Orbivan Pronal C1/4 Capsules Pain Relief Added Strength Margesic Excinol Migraine (Acetaminophen) Extra Strength Pain Relief Alertness Aid Stay Awake Powerbooster original Acetaminophen 325 Mg Caffeine and Codeine Teva-tecnal Phrenilin Basic Care Headache Relief Nervine Extra Strenght Headache Relief Menstrual Complete Powerbooster Mild Stay Awake BioElectro Extra Strength Daytime Pain Relief Alka-Seltzer Hangover Relief Circle K Headache Relief Goodys Cool Orange Headache 357 Super Magnum Acetaminophen Compound Tablets With Codeine 8mg Comfort-Time Acetaminophene Codeine Et Cafeine Fort Extra Strength Pain Reliever Headache Pain Reliever EXCEDRIN MIGRAINE acetaminophen, aspirin (nsaid) and caffeine Headache Formula Added Strength Midol Multi-symptom Caplets Extra Strength Midol Complete Gelcaps Emercidin D Tab Acetaminophen,Caffeine and Pyrilamine Maleate Basic Care Migraine Relief Menstrual Complete Pain Relief First Aid Shot Therapy Hangover Relief Isometheptene Mucate, Caffeine, and Acetaminophen NoDoz MAXIMUM STRENGTH ALERTNESS AID Leader migraine formula Truemed Group LLC Dg Health Headache Relief Extra Strength Midol Relief Teva-lenoltec No. 3 Spirit (chewable Squares) Acetaminophen, Caffeine & Codeine Tablets Herbopyrine Tab 325mg Vanatol S Tylenol Ultra Relief Acetaminophen 325 Mg With 15 Mg Caffeine and 8 Mg Codeine Phosphate Alert Aid Advanced Pain Reliever Anacin Extra Strength Caplets Headache Formula Extra Strength Teva-tecnal C 1/2 Acetaminophen, Caffeine and Dihydrocodeine Bitartrate A & C Tablets With Codeine 30mg Healthy Accents Stay Awake Alagesic LQ Family Wellness Pain Relief Powder Teen Midol Complete Tylenol With Codeine No. 3 - Tab Ru-21 Hangover Relief Cafergot Pb Tab Gel Butalbital, Acetominophen and Caffeine Dolodol Excedrin Tension Headache Pain Reliever Anacin ES EXCEDRIN Tension Headache Circle K NoSnooze Penzal Q Midol 282 Tab 692 Tab Good Neighbor Pharmacy Headache Relief Bc Cherry Berkley and Jensen Migraine Relief Menstrual Complete Gelcaps Acetaminophen 500 Mg Compound Tablets With Codeine Phenfree Caffeine 100mg Capsules Crane Safety XS Pain Relief Acetaminophen, Caffeine & 8mg Codeine Phosphate Acetaminophen Aspirin Caffeine Butalbital, Acetaminophen, Caffeine and Codeine Phosphate Splizz Pain Reliever - Orange-flavored Tension Headache Aspirin Free Care One headache relief added strength Stanback Dollar General Headache Powders Sed-max Cafergot Pb Sup Esgic-Plus Butalbital, aspirin, and caffeine Extra Strength Menstrual Complete Extra Strength Midol Headache Relief Added Strength Migergot Pain Relief Extra Strength (extra Strength) Acetaminophen, Caffeine & 8mg Codeine Phosphate Caplets Headache Relief ConRx pain Reliever Only For FIRST AID MEDICINE BC Cherry Acetaminophen Aspirin and Caffeine Cotabs Geworin Acetaminophen Relief Regular Strength Regular Strength Aspirin Excedrin Extra Strength and Excedrin Tension Headache Pain Reliever Smart Sense Migraine Formula BackAid Inflammatory Pain Formula Trianal C? Synalgos Goodys Headache Relief Shot Harris Teeter Migraine Relief Bc Good Neighbor Pharmacy Stay Awake Health Mart Migraine Relief Ergotamine Tartrate, Caffeine FLO PMS Complete Medique Pain Off Green Guard Extra Strength Pain Relief Dolomine 37 Ana-dent Capacet Drowz Away Maximum strength Alert Tab 100mg Careone Stay Awake PMS-pharnal-C 1/4 Capsules JET ALERT Regular Strength Migraine Relief 282 Mep Tab Pep-Back Peak Performance Unishield Back Pain Off Pain Stoppers EX Panlor SS Leader Alertness Aid Diurette Water Pills Acetaminophen 500 Mg With 15 Mg Caffeine and 8 Mg Codeine Phosphate Corytab Triaminicin Colds & Flu Caplets Butalbital, Aspirin, Caffeine, and Codeine Phosphate Diurex Water Pills Butalbital/Acetaminophen/Caffeine Excedrin Mild Headache Caplets Exdol-8 Green Guard Pain and Ache Relief Goodys Medi First Pain Ache Midol Regular Only For HEADACHE Excedrin PM Triple Action Caplets and Excedrin Extra Strength Pain Reliever Caffeine and Sodium Benzoate Extra Pain Reliever Good Neighbor Pharmacy Migraine Relief Oradrine 2 Tab Handy Solutions Headache Pain Relief BC Arthritis Alka-seltzer Morning Relief Butalbital Acetaminophen and Caffeine Gravergol Capsules Vanatol LQ Caffeine Citrate Oral Solution USP Diurex WaterCaps Alert Sedalmex Pain Reliever Extra Strength Headache Relief Isometheptene Mucate, Caffeine, Acetaminophen Headache Relief Mild Megral Tabs Acetaminophen, Caffeine and 8 Mg Of Codeine Phosphate Tablets GOODYS Extra Strength Headache Mixed Fruit Blast Norgesic Forte Tab A & C Tablets With Codeine 15mg Tension Headache Aspirin-Free 999 GANMAOLING Cold Pronal Tablets Leader Headache Formula Added Strength Excedrin Extra Strength Butalbital Compound Exdol-15 692 Tablet Acetaminophen, Caffeine & 8mg Codeine Phosphate Tablets Antidol Tablets Menstrual Complete Maximum Strength ShopRite Migraine Formula Equaline Stay Awake Migraine Formula Acet 2 Adults Acetaminophen and Caffeine Pain Reliever Fever Reducer Acetaminophen 250mg Aspirin 250mg Caffeine 65mg Destim - Tab 200mg Unishield Pain Zapper Citramon Exaprin-AC Migrenol Lil Drug Store NoSnooz Maximum Strength NoDoz Alertness Aid Peyona Pain Aid Cl Light Painex Tab 0.5gr Triatec-8 Fort PMS-pharnal Tablets Pain Free Sound Body Migraine Relief Acetaminophen 300mg, Caffeine & Codeine Calmine Tab Wigraine Tab Excedrin Extra Strength Caplets Menstrual Relief Maximum Strength 217 Family Wellness Migraine Relief Seedalmerk Arthriten Max 282 Tablets Excedrin Extra Strength Geltabs Healthy Accents migraine formula Menstrual Pain Relief Acetaminophen 325 C & C 217 Strong Tab Fiorinal-C 1/4 Unishield Pain Ache Asa-caffeine-codeine Excedrin Migraine, TRAVEL BASIX Lil Drug Store NoSnooze Ergotamine Tartrate and Caffeine Medi First Plus Pain Zapper Sedalmex GenCare Headache Relief 4248 First Aid Kit Back and Body Extra Strength Prodrin Acetaminophen, Caffeine, Dihydrocodeine Bitartrate Acetaminophen, Aspirin, Caffeine Re-action E Healthy Accents headache relief added strength Topcare Migraine Formula Extra Strength Headache, Circle K Extra Strength Headache Tension Headache Vanapain Pain Free Plus Dristan Capsules Excedrin Migraine, CVP HEALTH Menstrual Relief Neo Tigol Tab Uricalm Intensive Dolex Forte Headache, Circle K Equate Migraine Relief A.C.& C Tablets Dolex Fem Arco Pain Tab Bayer Back and Body Extra Strength Exdol 30tab Pain Reliever Plus Stay Alert Aid Blowfish Orphenadrine Citrate, Aspirin and Caffeine 4346 First Aid Kit Extra Strength Back and Body Midol Extra Strength Menstrual Anacin Caplets C2 Buffered With Codeine Tab Fioricet Ergodryl Cap Health Mart Stay Awake Caffeine Citrate Oral Solution First Aid Shot Therapy Pain Relief Tension Headache Relief Aspirin Free Ascomp with Codeine Darvon N Compound Pulvule 405 First Aid Direct Backache and Muscle Relief Tylenol No.1 Caplets Sugarloaf Spring Caffeine, Caffeinated Spring Water Instantine - Tablets Backprin Maximum Strength Menstrual Complete Trianal Capsules Tylenol No1 Forte Tablets With Codeine Thrulife Extra Strength Headache Relief Butalbita,Acetaminophen and Caffeine Butalbital, Aspirin, and Caffeine A.C. & C. 8mg Sedal3x Butalbital, Aspirin, Caffeine and Codeine Phosphate Asa, Caffeine & 8mg Codeine Phosphate Topcare stay awake maximum strength Exaprin Caring Mill Migraine Relief Topcare Pain Reliever Simple Relief 5%Minoxidil Hair Growth Serum Vivarin Pain Away Plus Cold Remedy Gan Mao Ling Berkley and Jensen Migraine Formula Stay Alert Alertness Aid MEDIQUE Back Pain Off Excedrin Extra Strength Pain Reliever Orphengesic Forte New Hanbang Col Cap Bc Max C T Acetylsalicylic Acid Codeine and Caf Tab Ac&c Tablets
Indication	Caffeine is indicated for the short term treatment of apnea of prematurity in infants and off label for the prevention and treatment of bronchopulmonary dysplasia caused by premature birth.[T716,L9851] In addition, it is indicated in combination with sodium benzoate to treat respiratory depression resulting from an overdose with CNS depressant drugs.[L9899] Caffeine has a broad range of over the counter uses, and is found in energy supplements, athletic enhancement products, pain relief products, as well as cosmetic products.[T716,L9854,L9872]
Categories	Alkaloids Anorexigenic Agents & Respiratory and CNS Stimulants BCRP/ABCG2 Inhibitors Caffeine and Caffeine Containing Products Central Nervous System Agents Central Nervous System Stimulants Central Nervous System Stimulation Cytochrome P-450 CYP1A2 Inhibitors Cytochrome P-450 CYP1A2 Inhibitors (moderate) Cytochrome P-450 CYP1A2 Inhibitors (strength unknown) Cytochrome P-450 CYP1A2 Substrates Cytochrome P-450 CYP2C8 Substrates Cytochrome P-450 CYP2C9 Substrates Cytochrome P-450 CYP2D6 Substrates Cytochrome P-450 CYP2E1 Substrates Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 Enzyme Inhibitors Cytochrome P-450 Substrates Dermatologicals Diagnostic Agents Drugs for Obstructive Airway Diseases Enzyme Inhibitors Heterocyclic Compounds, Fused-Ring Nervous System Neurotransmitter Agents Phosphodiesterase Inhibitors Psychoanaleptics Psychostimulants, Agents Used for ADHD and Nootropics Purinergic Agents Purinergic Antagonists Purines Purinones Respiratory and CNS Stimulants Tests for Gastric Secretion Tricarboxylic Acids Xanthine derivatives
ATC-Code	D11AX26 R03DA20 V04CG30 N06BC01
CAS number	58-08-2

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Adenosine receptor A1	MPPSISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVS...	unknown	antagonist
5'-nucleotidase	MCPRAARAPATLLLALGAVLWPAAGAWELTILHTNDVHSRLEQTSEDSSK...	unknown	inhibitor
Adenosine receptor A2a	MPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAA...	unknown	antagonist
Adenosine receptor A2b	MLLETQDALYVALELVIAALSVAGNVLVCAAVGTANTLQTPTNYFLVSLA...	unknown	antagonist
Adenosine receptor A3	MPNNSTALSLANVTYITMEIFIGLCAIVGNVLVICVVKLNPSLQTTTFYF...	unknown	antagonist
Phosphodiesterase enzymes	MEAEGSSAPARAGSGEGSDSAGGATLKAPKHLWRHEQHHQYPLRQPQFRL...	unknown	inhibitor
3',5'-cyclic-AMP phosphodiesterase 4B	MKKSRSVMTVMADDNVKDYFECSLSKSYSSSSNTLGIDLWRGRRCCSGNL...	unknown	inhibitor
Ryanodine receptor 1	MGDAEGEDEVQFLRTDDEVVLQCSATVLKEQLKLCLAAEGFGNRLCFLEP...	unknown
Cyclic nucleotide phosphodiesterase	MEPPTVPSERSLSLSLPGPREGQATLKPPPQHLWRQPRTPIRIQQRGYSD...	unknown	inhibitor
DNA-dependent protein kinase catalytic subunit	MAGSGAGVRCSLLRLQETLSAADRCGAALAGHQLIRGLGQECVLSSSPAV...	unknown	inhibitor
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	MPPGVDCPMEFWTKEENQSVVVDFLLPTGVYLNFPVSRNANLSTIKQLLW...	unknown	inhibitor
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	MPPRPSSGELWGIHLMPPRILVECLLPNGMIVTLECLREATLITIKHELF...	unknown	inhibitor
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	MCFSFIMPPAMADILDIWAVDSQIASDGSIPVDFLLPTGIYIQLEVPREA...	unknown	inhibitor
Inositol 1,4,5-trisphosphate receptor	MSDKMSSFLHIGDICSLYAEGSTNGFISTLGLVDDRCVVQPETGDLNNPP...	unknown	inhibitor
Serine-protein kinase ATM	MSLVLNDLLICCRQLEHDRATERKKEVEKFKRLIRDPETIKHLDRHSDSK...	unknown	inhibitor
Cytochrome P450 1A2	MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPL...	unknown	substrate,inhibitor
Cytochrome P450 3A4	MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNI...	unknown	substrate
Cytochrome P450 2E1	MSALGVTVALLVWAAFLLLVSMWRQVHSSWNLPPGPFPLPIIGNLFQLEL...	unknown	substrate
Cytochrome P450 2C8	MEPFVVLVLCLSFMLLFSLWRQSCRRRKLPPGPTPLPIIGNMLQIDVKDI...	unknown	substrate
Cytochrome P450 2C9	MDSLVVLVLCLSCLLLLSLWRQSSGRGKLPPGPTPLPVIGNILQIGIKDI...	unknown	substrate
Cytochrome P450 1A1	MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIG...	unknown	inhibitor
Cytochrome P450 1B1	MGTSLSPNDPWPLNPLSIQQTTLLLLLSVLATVHVGQRLLRQRRRQLRSA...	unknown	substrate
Cytochrome P450 2D6	MGLEALVPLAVIVAIFLLLVDLMHRRQRWAARYPPGPLPLPGLGNLLHVD...	unknown	substrate
Broad substrate specificity ATP-binding cassette transporter ABCG2	MSSSNVEVFIPVSQGNTNGFPATASNDLKAFTEGAVLSFHNICYRVKLKS...	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	CHEMBL113
PubChem	2519
ChEMBL	CHEMBL113
ChEBI	CHEBI:27732
CCDC/CSD	AFEREK, AFEMIJ, AFERAG, AFEQEJ, AFEQIN, AFEQUZ, BEBFUM, AFEQOT, BOXVOC, CIHDUV, ARIFUE, CUYLAM, CESKAN01, CESKAN, AYOROW, BIKPUG, GANXUP, DIPHUH, AGIKUY, ABUWIE, FAKKUA, DASZIH, CAFBAR20, DOZGUX, DIJVOH, DIJWAU, DIPHUH01, EXUQUJ, EXUQUJ05, AGIGEE, CAFINE01, DIJVUN, EXUQUJ01, BOLBAH, EXUQUJ07, EXUQUJ08, EKOQAZ
COD	4510852, 1514629, 1514630, 1514631, 1514632, 1514633, 1514634, 1514635, 4500222, 4500223, 7201982, 2231464, 7108131, 4502539, 2242434, 7205199, 4504936, 4504937, 4504939, 4504938, 4504940, 2105780, 2105781, 2105782, 2105783, 2105785, 2105786, 2105787, 2105788, 4505575, 4505576, 7217869, 7217871, 7217870, 7102559, 7102560, 7207660, 7207661, 7207663, 7207662, 7207664, 7207665, 7207667, 7207674, 7218771, 4507751, 5000108, 7229895, 7229904, 4509292, 4509293, 4509294, 4509296, 1505183, 4509298, 1505182, 4509297, 1505184, 4509299, 1505186