Showing entry for Ajoene


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0026806
Compound NameAjoene
Structure
FormulaC9H14OS3
InchiKeyIXELFRRANAOWSF-FNORWQNLSA-N
SMILESC=CCSS/C=C/CS(=O)CC=C
InchiInChI=1S/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5+
IUPAC(E)-1-(prop-2-enyldisulfanyl)-3-prop-2-enylsulfinylprop-1-ene
Molecular Weight234.02
Pubchem Id5386591
Chembl IdCHEMBL122890
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 50240785
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 BXGT009816 Prostaglandin G/H synthase 2 reviewed Enzyme PTGS2 - 3400 - -
CHEMBL CHEMBL122890
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
P00390 BXGT005526 Glutathione reductase, mitochondrial reviewed Enzyme GSR Inhibition - - -
P28593 BXGT009278 Trypanothione reductase reviewed - TPR Km '>=' 2000000 nM
P00390 BXGT005526 Glutathione reductase, mitochondrial reviewed Enzyme GSR k cat/Km '=' 425 M-1 s-1
P00390 BXGT005526 Glutathione reductase, mitochondrial reviewed Enzyme GSR k cat/Km - - -
P00390 BXGT005526 Glutathione reductase, mitochondrial reviewed Enzyme GSR k cat/Km '=' 680 M-1 s-1
P00390 BXGT005526 Glutathione reductase, mitochondrial reviewed Enzyme GSR Km '=' 800000 nM
P00390 BXGT005526 Glutathione reductase, mitochondrial reviewed Enzyme GSR k cat '=' 0 s-1
P00390 BXGT005526 Glutathione reductase, mitochondrial reviewed Enzyme GSR k cat '=' 0 s-1
P28593 BXGT009278 Trypanothione reductase reviewed - TPR k cat/Km '=' 335 M-1 s-1
P00390 BXGT005526 Glutathione reductase, mitochondrial reviewed Enzyme GSR Km - - -
P28593 BXGT009278 Trypanothione reductase reviewed - TPR Inhibition '=' 50 %
P28593 BXGT009278 Trypanothione reductase reviewed - TPR k cat/Km '=' 340 M-1 s-1
P28593 BXGT009278 Trypanothione reductase reviewed - TPR k cat '=' 0 s-1
P00390 BXGT005526 Glutathione reductase, mitochondrial reviewed Enzyme GSR k cat '=' 1 s-1
P00390 BXGT005526 Glutathione reductase, mitochondrial reviewed Enzyme GSR Inhibition '=' 50 %
P28593 BXGT009278 Trypanothione reductase reviewed - TPR k cat - - -
P00390 BXGT005526 Glutathione reductase, mitochondrial reviewed Enzyme GSR k cat '=' 0 s-1
P54292 BXGT011041 Regulatory protein RhlR reviewed - rhlR IC50 '=' 50000 nM
P35354 BXGT009816 Prostaglandin G/H synthase 2 reviewed Enzyme PTGS2 IC50 '=' 3400 nM
P25084 BXGT009013 Transcriptional activator protein LasR reviewed - lasR IC50 '=' 15000 nM
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF00008 Garlic Allium sativum Herbs and Spices
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