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Inhibitor Report for: Caffeine

Caffeine is a methylxanthine alkaloid found in the seeds, nuts, or leaves of a number of plants native to South America and East Asia that acts as a natural pesticide. Structurally related to adenosine and acts primarily as an adenosine receptor antagonist with psychotropic and anti-inflammatory activities. Upon ingestion, caffeine binds to adenosine receptors in the central nervous system (CNS), which inhibits adenosine binding. This inhibits the adenosine-mediated downregulation of CNS activity; thus, stimulating the activity of the medullary, vagal, vasomotor, and respiratory centers in the brain. This agent also promotes neurotransmitter release that further stimulates the CNS. The anti-inflammatory effects of caffeine are due the nonselective competitive inhibition of phosphodiesterases (PDEs). Inhibition of PDEs raises the intracellular concentration of cyclic AMP (cAMP), activates protein kinase A, and inhibits leukotriene synthesis, which leads to reduced inflammation and innate immunity. Inhibitor of Notum.


General
Type Purine, Alkaloid, Natural, Drug, Not A/B H target
Chemical_Nomenclature 1,3,7-trimethylpurine-2,6-dione
Canonical SMILES CN1C=NC2=C1C(=O)N(C(=O)N2C)C
InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
InChIKey RYYVLZVUVIJVGH-UHFFFAOYSA-N
Other name(s) 1,3,7-Trimethylxanthine ; Guaranine ; Thein ; Methyltheobromine ; Cafeina ; Theine ; Koffein ; Mateina ; Caffein ; Coffeine ; Caffedrine ; Dexitac ; Nodaca ; 7-Methyltheophylline ; Vivarin ; 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione ; Coffein ; Phensal ; Coffeinum ; Tirend ; 1,3,7-Trimethyl-2,6-dioxopurine ; 1,3,7-Trimethylpurine-2,6-dione ; 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl- ; 1,3,7-Trimethyl-3,7-dihydro-1H-purine-2,6-dione ; Anacin ; 1,3,7-trimethyl-1H-purine-2,6(3H,7H)-dione ; CHEMBL113 ; CFF ; CHEBI:27732 ; SCHEMBL5671 ; FBT Fu Brick Theophylline
________________________________________________________________________________________________
MW|194.19
Formula|C8H10N4O2
CAS_number|58-08-2
PubChem|2519
UniChem|RYYVLZVUVIJVGH-UHFFFAOYSA-N
IUPHAR|
Wikipedia|Caffeine

Target
Families | Caffeine ligand of proteins in family: Pectinacetylesterase-Notum, Lipase_3
Stucture | 1 structure: 6TV4: Caffeine-Notum complex
Protein | human-NOTUM, rhimi-lipas

References:
Search PubMed for references concerning: Caffeine

1 more
    Title: Genes, Structural, and Biochemical Characterization of Four Chlorophyllases from Solanum lycopersicum
    Liu TT, Liu XT, Huang GL, Liu L, Chen QX, Wang Q, Liu P, Zheng Y, Yuan Y and Zhang X <12 more author(s)>
    Ref: Int J Mol Sci, 23:, 2022 : PubMed

            

    Title: Caffeine inhibits Notum activity by binding at the catalytic pocket
    Zhao Y, Ren J, Hillier J, Lu W, Jones EY
    Ref: Commun Biol, 3:555, 2020 : PubMed

            

    Title: Caffeine inhibits acetylcholinesterase, but not butyrylcholinesterase
    Pohanka M, Dobes P
    Ref: Int J Mol Sci, 14:9873, 2013 : PubMed