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 3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion 1,3,7-trimethyl-2,6-dioxopurine Guaranine Caféine Theine Caffeine citrate Methyltheobromine Anhydrous caffeine Caffeinum Teína Cafeína 1,3,7-trimethylpurine-2,6-dione 1-methyltheobromine 7-methyltheophylline Thein Koffein Coffein 1,3,7-trimethylxanthine Mateína Caffeine
Brand Names	DG Health migraine relief Butalbital, Acetaminophen and Caffeine Complete Menstrual Relief Extra Strength Headache Relief PMS-pharnal-C 1/4 Capsules Caffeine Comfort-Time Dolomine 37 Xpect Pain Away Allertness Aid C T Acetylsalicylic Acid Codeine and Caf Tab Bayer Headache Extra Strength Tylenol Daytime Relief Tylenol No.1 Caplets Phenfree Caffeine 100mg Capsules Good Sense Stay Awake Ache and Pain Relief to Go Unishield Pain Ache Smart Sense Migraine Formula First Aid Direct Backache and Muscle Relief Basic Care Headache Relief Acet 2 Butalbital, Aspirin, and Caffeine Thompson XS Pain Ache Pain Relief Maximum Strength Only For HEADACHE Smart Sense Stay Awake Apo-acetaco #1 Diurex Ultimate Good Neighbor Pharmacy Migraine Relief Uricalm Intensive Acetaminophen Caffeine & 8mg Cod Phos Tab Equaline headache formula added strength Excedrin Mild Headache Caplets Acetaminophen 325 C & C Excedrin Migraine Circle K Headache Relief Excedrin Stay Alert Aid Tension Headache Tylenol No 1 Tab Novo Ac and C 8mg Tab NoSnooze Circle K Madelon Care One headache relief added strength Acetaminophen With Codeine - Caplet Alka-Seltzer Hangover Relief Butalbital, Aspirin and Caffeine Vanatol S Menstrual Complete Medi First Pain Ache Pain Reliever Plus Acetaminophen, Caffeine & 8mg Codeine Phosphate Pain Reliever Emertabs Tab Topcare Migraine Formula Alagesic LQ Trianal C? Tylenol W Codeine No3 Tab Aramark Pain-Free Extra Strength Diurex Water Pills Extra Strength Headach Relief Excedrin Tension Headache Leader migraine formula Extra Strength Headache Stanback Trianal Capsules Family Wellness Pain Relief Powder Equate Migraine Relief Lil Drug Store NoSnooze Extra Pain Relief Headache relief Extra Strength Alert Tab 100mg Family Wellness Migraine Relief Health Mart Migraine Formula Butalbital, Acetaminophen, Caffeine and Codeine Phosphate Powerbooster Mild Vtol LQ Unishield Back Pain Off Migrafein FORTE PMS-pharnal Tablets Dolex Fem Lil Drug Store Headache Relief Extra Strength 4248 First Aid Kit Headache Relief Added Strength 282 Mep Tab Healthy Accents headache relief added strength Wigraine Tab Pain Reliever Added Strength Drowz Away Maximum strength 5%Minoxidil Hair Growth Serum Acetaminophen, Caffeine & 8mg Codeine Phosphate Tablets Excedrin Menstrual Complete EXTRA STRENGTH Headache Relief geltabs Best Choice Pain Relief Powder Diurex Ultra Cove Migraine Relief Tamicode Tablets Darvon N Compound Pulvule 405 First Aid Shot Therapy Pain relief Walmart Pain Relief Powder Anacin With Codeine Tab Extra Strength Pain Aid Extra Strenght Headache Relief Leader Headache Formula Added Strength Topcare stay awake maximum strength Headache Relief Extra Strength Sedalmex Bc Max Nano Ppc Acetaminophen Aspirin Caffeine Arthriten Max Ercaf Oradrine 2 Tab Neo-Lubrina Fuerte Peyona Green Guard Pain and Ache Relief Ergodryl Cap Acetaminophen, Caffeine & Codeine Tablets Extra Strength Tylenol Total Cough, Cold & Flu Artrifin 24 Caplets Midol Multi-symptom Gelcap Extra Strength Sedalmex Pain Reliever Bc Cherry Bayer Rapid Relief Butalbital/Acetaminophen/Caffeine New Hanbang Col Cap Aramark Pain Free EXCEDRIN MIGRAINE acetaminophen, aspirin (nsaid) and caffeine Fioricet with Codeine Sedal3x BC Arthritis Antidol Tablets Good Sense Migraine Formula Norgesic Tab Panlor SS C2 Buffered Tab Headache Relief to Go Texaclear Pain Reliever Alertness Aid Maximum Strength Menstrual Complete Gelcaps 5% Minoxidil Hair Growth Serum Anacin AF Exdol-30 Isometheptene Mucate, Caffeine, Acetaminophen Pain Reliever Extra Strength Teen Pms Relief Complete Caplets Tylenol Advanced Headache Painex Tab 0.5gr Zebutal BioElectro Extra Strength Daytime Pain Relief Good Sense headache formula added strength 217 Strong Tab Menstrual Pain Relief Good Neighbor Pharmacy Stay Awake Teva-lenoltec No. 3 Extra Pain Reliever Cafergot Sup Pep-Back Ultra Sinugex 38 Anacin Caplets Topcare Migraine Relief Up and Up Migraine Relief Novo-gesic C15 Extra Strength Contac Plus Cold Nasal Congestion Novo-propoxyn Compound Cap Sugarloaf Spring Caffeine, Caffeinated Spring Water Vivarin Esgic-Plus Panlor Goodys Emercidin D Tab Midol Complete Advanced Pain Reliever Caring Mill Migraine Relief Kirkland Signature Migraine Headache Relief ShopRite Migraine Formula Butalbital Compound Acetaminophen,Caffeine and Pyrilamine Maleate Topcare Stay Awake Maximum Strength Extra Strength Back and Body Tension Headache Aspirin Free Ac and C Tab 1/8gr Butalbital, Acetominophen and Caffeine Teva-lenoltec No. 2 Medique Pain Off C2 Tab With Codeine Acetaminophen Ultra Relief Extra Strength Cafergot Triaminicin Colds & Flu Caplets Stay Awake Maximum strength C-2 Buffered With Codeine Migraine Formula Triatec-8 Fort Pamprin Max Menstrual Pain Relief Excedrin Extra Strength Dvorah ConRx Alert Triatec Fort/strong Ultra Efficace/ultra Relief Splizz Pain Reliever - Grapefruit-flavored Trezix Goodys Cool Orange Headache Midol Multi-symptom Caplets Extra Strength Pronal C1/4 Capsules Saridon - A Only for Headache Dg Health Migraine Relief 292 Tab First Aid Shot Therapy Pain Relief Fiorinal-C 1/2 Butalbital, Acetaminophen and Caffeine with Codeine Phosphate Awake Maximum Strength Good Neighbor Pharmacy Headache Relief Caffeine 200 mg Ganmaoling 999 Bayer Back and Body Extra Strength Asa, Caffeine & 8mg Codeine Phosphate Tylenol Ultra Relief Cold Remedy Gan Mao Ling Elevate Hair Regrowth Foam Stay Alert Alertness Aid Acetylsalicylic Acid, Caffeine & 8 Mg Codeine Phosphate Tablets Goodys Extra Strength Buscapina SohMed Pain Reliever Zee Painaid Back Relief Formula Prodrin Bayer Migraine Formula Gel Anacin Tablet MigraTen Publix Super Markets Inc Regular Strength Aspirin dihydrocodeine bitartrate and aspirin and caffeine DC Novominsyrup A & C Tablets With Codeine 15mg Nervine Tab JET ALERT Regular Strength Menstrual Relief Maximum Strength Tylenol No1 Forte Tablets With Codeine Ana-dent Fiorinal with Codeine Midol Extra Strength Menstrual Midol Complete Gelcaps Alka-seltzer Morning Relief Acetaminophen 500mg and Caffeine 65mg Asa-caffeine-codeine Butalbital, Aspirin, Caffeine and Codeine Phosphate Alertness Aid Extra Strength Midol Blowfish Pain Relief Extra Strength Butal/APAP/Caff Tylenol No.1 Forte Caplets Stay Awake Maximum Strength Butalbita,Acetaminophen and Caffeine Sunmark Headache Relief Stay Awake Medi First Plus Pain Ache Atasol 15 Extra Strength Pain Reliever Berkley and Jensen Migraine Formula Ultra Headache Relief 692 Tablet Aspirin, Caffeine, and Dihydrocodeine Bitartrate Cl Light Ergotamine Acetaminophen Compound Tablets With Codeine 8mg Vanatol LQ Bayer AM extra stength Caffeine Citrate Oral Solution Anacin Goodys Cool Orange Acetaminophen Headache Ultra Relief Caffeine Citrate (extra Strength) Acetaminophen, Caffeine & 8mg Codeine Phosphate Caplets Dolodol Cafcit PMS-pharnal-C1/2 Capsules Headache Pain Reliever Menstrual Relief Acetaminophen, Aspirin, Caffeine Aramark Back Relief Excedrin Tension Headache Pain Reliever NoDoz MAXIMUM STRENGTH ALERTNESS AID Extraprin Teva-tecnal C 1/2 BUTALBITAL, ASPIRIN, CAFFEINE and CODEINE PHOSPHATE Pancold A Dg Health Headache Relief Fairfield Health Products Extra Strength Basic Care Migraine Relief Pain Aid ESF Pronal Capsules Vanapain Powerbooster original Acetylsalicylic Acid, Caffeine and 8 Mg Codeine Phosphate Leader Alertness Aid Dollar General Headache Powders Tension Headache Relief Circle K NoSnooze Acetaminophen Caffeine & 8mg Cod. Phos. Tab Megral Tabs Acetaminophen, Caffeine and Dihydrocodeine Bitartrate Excedrin Migraine, CVP HEALTH Extra Strength Headache, Caseys 4good Butalbital, Acetaminophen, Caffeine, and Codeine Phosphate Orphenadrine Citrate, Aspirin and Caffeine Sunmark migraine relief Wampole-acetaminophen/codeine/caffeine Adults Acetaminophen and Caffeine Pain Reliever Fever Reducer Pain Free Plus Excedrin Extra Strength Pain Reliever BackAid Inflammatory Pain Formula Fioricet A & C Tablets With Codeine 30mg Bayer Headache Relief Only For FIRST AID MEDICINE Excedrin PM Triple Action Caplets and Excedrin Tension Headache Acetaminophen, Caffeine & Codeine Acet 3 Careone Stay Awake Sound Body Migraine Relief Teva-tecnal Physicians Care Extra Strength Pain Reliever NoDoz Alertness Aid Maximum Strength jet-Alert Maximum Strength Alertness Aid Added Strength Pain Reliever Acetaminophen 500mg, Caffeine and 8mg Codeine Phosphate C2 Buffered With Codeine Tab Handy Solutions Headache Pain Relief Butalbital, aspirin, and caffeine Sunmark Tension Headache Formu Care pain reliever added strength Tylenol W Codeine No2 Tab Acetaminophen, Caffeine, and 8mg Of Codeine Phosphate Tablets Caffeine Citrate Oral Solution USP Pain Free PhysiciansCare Extra Stregth Pain Reliever Truemed Group LLC Walgreens Pain Relief Powder 222 Tablets Excedrin PM Triple Action Caplets and Excedrin Extra Strength Pain Reliever Headache Formula Extra Strength Phrenilin Forte Diurette Water Pills Novo-gesic C30 Alert Alertness Aid Kirkland Signature Migraine Relief Aspirin Rapid Relief Xpect Pain Away Extra Strength Sunmark Migraine Relief Harris Teeter Migraine Relief Acetaminophen 250mg Aspirin 250mg Caffeine 65mg SMITH BROS WILD CHERRY DAY TIME with Caffeine Soothing Drops Capacet Acetaminophen, Caffeine, Dihydrocodeine Bitartrate Ergotamine Tartrate and Caffeine Phrenilin Excedrin Extra Strength and Excedrin Tension Headache Alert Aid Caffeine Tablets 175mg Butalbital, Acetaminophen and Caffeine Plus Caffeine and Sodium Benzoate Extra Strength Pain Relief Excedrin Extra Strength Headache Acetaminophen, Caffeine and Codeine Phosphate Tablets A.C. & C 8mg Tab Ac&c Tablets Caffeine Maximum Strength Bc Anacin ES Nu-acetaco #1 Rx Act headache formula added strength Topcare Headache Formula ConRx pain Reliever Geworin Excedrin Migraine Geltabs Fiorinal Tab Excedrin Migraine, TRAVEL BASIX Arco Pain Tab Valumeds Maximum Strength Stay Awake Exdol 15tab Dristan Capsules Pep-Back Peak Performance Dihydrocodeine Bitartrate, Acetaminophen and Caffeine BioElectro Day 999 GANMAOLING Cold Butalbital, Aspirin, Caffeine, and Codeine Phosphate 357 Super Magnum Gencebok Anacin Extra Strength Caplets Equaline Stay Awake Atasol 8 Cafergot Pb Sup Trianal Tablet Ara Menstrual Complete Midol Alert A.C. & C. 8 mg Painex Tab 0.25gr Spirit (chewable Squares) Family Wellness Migraine Orbivan Teen Midol Complete First Aid Shot Therapy Hangover Relief GOODYS Hangover Acetaminophen, Caffeine and 8 Mg Of Codeine Phosphate Tablets Pain Away Plus Dolgic Plus Medi First Pain Relief Sed-max Back and Body Extra Strength Excedrin Extra Strength Geltabs Esgic Exdol 8 Tab pain relief back and body EXTRA STRENGTH Quality Choice Pain Relief Powder Healthy Accents migraine formula Good Sense Headache Relief Acetaminophen 325 Mg Caffeine and Codeine Gravergol Capsules Pain Aid Acetaminophen, Butalbital and Caffeine Alert Aid Caffeine Capsules 175mg Equaline migraine formula Exaprin Orphenadrine Citrate Aspirin Caffeine Splizz Pain Reliever - Orange-flavored Pronal - C1/2 Capsules Novo-gesic-C8 Wigraine Suppositories Atasol 30 Seedalmerk 7 Select Migraine Formula Health Mart Migraine Relief GOODYS Extra Strength Headache Mixed Fruit Blast Extra Strength Midol Relief Extra Strength Menstrual Complete Anacin Extra Strength Tablet FLO PMS Complete MEDIQUE Back Pain Off Thrulife Extra Strength Headache Relief Headache Relief Sunmark stay awake Goodys Migraine Relief BC Cherry Alertness Aid Stay Awake Pain Stoppers Regular Menstrual Complete Maximum Strength Pain Relief Added Strength Butalbital, Acetaminophen, Caffeine Acetaminophen 300mg, Caffeine & Codeine Healthy Accents Stay Awake Acetaminophen 500 Mg With 15 Mg Caffeine and 8 Mg Codeine Phosphate Pain Stoppers EX Margesic Topcare Headache Relief Midol Regular Ascomp with Codeine Citramon PMS-pharnal Capsules Arthriten Inflammatory Pain Formula Goodys Headache Relief Shot Dolex Forte Tension Headache Relief Aspirin Free Backprin Re-action E Norgesic Forte Tab 282 Tab Butalbital Acetaminophen and Caffeine Pain Stoppers Extra Norgesic Forte Headache, Circle K Pancold S Acetaminophene Codeine Et Cafeine Caplets Extra Strength Headache, Circle K Midol One Synalgos Exdol-8 Vanquish Digital Headache A.C.& C Tablets Acetaminophen 325 Mg With 15 Mg Caffeine and 8 Mg Codeine Phosphate Acetaminophen-caffeine-codeine Headache Relief Mild Cafergot Pb Tab Tylenol With Codeine No. 3 - Tab Signature Care Migraine Relief 282 Tablets Maximum Strength Menstrual Complete Caffeine Citrate Injection USP Acetaminophen, Aspirin and Caffeine Cafizetamol Forte Tension Headache Aspirin-Free Isometheptene Mucate, Caffeine, and Acetaminophen Acetaminophene Codeine Et Cafeine Fort Alert Aid Pain Stopper Extra Butalbital, Acetaminophen, and Caffeine Leader Migraine Relief Oradrine Tablets Cotabs Calmine Tab Teva-tecnal C 1/4 Lil Drug Store NoSnooz Maximum Strength Vanquish Orphengesic Forte Goodys PM Pain Reliever Crane Safety XS Pain Relief Acetaminophen 500mg Caffeine 60mg Pyrilamine maleate 15mg Dg Health Headache Relief Added Strength Menstrual Complete Pain Relief Acetaminophen 500mg Caffeine 65mg 292 Tablets 692 Tab Destim - Tab 200mg Tylenol With Codeine No. 2 - Tab Menstrual Relief Extra Strength GenCare Headache Relief Triatec-8 EXCEDRIN Tension Headache Headache Relief To Go Good Neighbor Pharmacy headache relief Bi Electro Extra Strength Cafergot Tab Powerbooster Original Careline Perfect Care BB Exaprin-AC Ru-21 Hangover Relief Berkley and Jensen Migraine Relief Pain Stoppers Asa and Caffeine Acetaminophen W Codeine Tab Neo Tigol Tab Headache Formula Added Strength Nervine Health Mart Stay Awake Instantine Tab Diurex Water Pills XPL Fiorinal Smart Sense migraine relief Norgesic Acetaminophen Aspirin and Caffeine Diurex WaterCaps Anacin Extra Strength Penzal Q Medi First Plus Pain Zapper Topcare Pain Reliever Simple Relief Fiorinal-C 1/4 Acetaminophen 500 Mg Compound Tablets With Codeine Corytab Excedrin Extra Strength Caplets Migrenol Scot-Tussin Original SF Multi-Symptom PANADOL Extra Reese Headache Powders NoDoz Alertness Aid Pain Reliever 2 Acetaminophen Relief Regular Strength Care One migraine relief Migergot Tylo Migraine (Acetaminophen) Circle K Headache Relief Extra Strength Green Guard Extra Strength Pain Relief Instantine - Tablets Trianal C? Herbopyrine Tab 325mg Excinol Migraine (Acetaminophen) A.C. & C. 8mg Exdol-15 Pronal Tablets Teva-lenoltec No. 1 JET ALERT Double Strength Amazon Basic Care Migraine Relief Extra Pain Relief Acetaminophen, Aspirin (NSAID) and Caffeine Foster and Thrive Migraine Relief 217 4346 First Aid Kit 4229 First Aid Kit Arthriten Joint Pain Relief Unishield Pain Zapper Exdol 30tab Midol Extra Strength Gelcaps Ergotamine Tartrate, Caffeine SohMed Alertness Aid Migraine Relief Aerotab Pain Reliever
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