Showing entry for 3-Methylxanthine


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0043908
Compound Name3-Methylxanthine
Structure
FormulaC6H6N4O2
InchiKeyGMSNIKWWOQHZGF-UHFFFAOYSA-N
SMILESOc1nc(=O)n(c2c1nc[nH]2)C
InchiInChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
IUPAC3-methyl-7H-purine-2,6-dione
Molecular Weight166.05
Pubchem Id70639
Chembl IdCHEMBL619
Targets of Information Source
DrugBank n.a
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
PDB n.a
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
Binding DB 50001515
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 BXGT009327 Adenosine receptor A2a reviewed G-protein coupled receptor ADORA2A - - - >100000
reviewed BXGT009016 Adenosine receptor A1 reviewed Adora1 35000 - - -
reviewed BXGT009327 Adenosine receptor A2a reviewed G-protein coupled receptor ADORA2A 240000 - - -
reviewed BXGT012926 cAMP-specific 3',5'-cyclic phosphodiesterase 4B reviewed PDE4B 156000 - - -
reviewed BXGT009327 Adenosine receptor A2a reviewed G-protein coupled receptor ADORA2A 133000 - - -
reviewed BXGT009437 Adenosine receptor A2a reviewed Adora2a 59000 - - -
CHEMBL CHEMBL619
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
P29274 BXGT009327 Adenosine receptor A2a reviewed G-protein coupled receptor ADORA2A Ki '=' 133000 nM
P29275 BXGT009328 Adenosine receptor A2b reviewed G-protein coupled receptor ADORA2B Ki '=' 133000 nM
P30543 BXGT009437 Adenosine receptor A2a reviewed - Adora2a Ki '=' 59000 nM
P29276 BXGT009329 Adenosine receptor A2b reviewed - Adora2b Ki '=' 59000 nM
P47745 BXGT010581 Adenosine receptor A1 reviewed - ADORA1 EC15 '>' 100 uM
Q08493 BXGT012987 cAMP-specific 3',5'-cyclic phosphodiesterase 4C reviewed - PDE4C Ki '=' 156000 nM
Q07343 BXGT012926 cAMP-specific 3',5'-cyclic phosphodiesterase 4B reviewed - PDE4B Ki '=' 156000 nM
Q08499 BXGT012988 cAMP-specific 3',5'-cyclic phosphodiesterase 4D reviewed - PDE4D Ki '=' 156000 nM
P27815 BXGT009208 cAMP-specific 3',5'-cyclic phosphodiesterase 4A reviewed - PDE4A Ki '=' 156000 nM
O97447 BXGT005436 Putative fructose-1,6-bisphosphate aldolase unreviewed - ald Potency '=' 15811 nM
Q9NPD5 BXGT021151 Solute carrier organic anion transporter family member 1B3 reviewed Transporter SLCO1B3 Inhibition '=' 95 %
P25099 BXGT009016 Adenosine receptor A1 reviewed - Adora1 Ki '=' 35000 nM
Q9Y6L6 BXGT022334 Solute carrier organic anion transporter family member 1B1 reviewed Transporter SLCO1B1 Inhibition '=' 101 %
P29274 BXGT009327 Adenosine receptor A2a reviewed G-protein coupled receptor ADORA2A EC50 '>' 100000 nM
P29274 BXGT009327 Adenosine receptor A2a reviewed G-protein coupled receptor ADORA2A Ki '=' 240000 nM
P29275 BXGT009328 Adenosine receptor A2b reviewed G-protein coupled receptor ADORA2B Ki '=' 240000 nM
P25099 BXGT009016 Adenosine receptor A1 reviewed - Adora1 Inhibition '=' 24 %
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF05124 Gentiana crassicaulis Gentiana crassicaulis Medicinal Plant
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