acompound

Showing entry for cis-Ajoene

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0002614
Compound Name	cis-Ajoene
Structure
Formula	C9H14OS3
InchiKey	IXELFRRANAOWSF-ALCCZGGFSA-N
SMILES	C=CCSS\C=C/CS(=O)CC=C
Inchi	InChI=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	3-{[(1Z)-3-(prop-2-ene-1-sulfinyl)prop-1-en-1-yl]disulfanyl}prop-1-ene
Molecular Weight	234.4
Pubchem Id	9881148
Chembl Id	CHEMBL122289

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

n.a

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

CHEMBL

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	Inhibition	'='	50	%
P00390	BXGT005526	Glutathione reductase, mitochondrial	reviewed	Enzyme	GSR	k cat/Km	'='	6800	M-1 s-1
P00390	BXGT005526	Glutathione reductase, mitochondrial	reviewed	Enzyme	GSR	Km	'='	380000	nM
P28593	BXGT009278	Trypanothione reductase	reviewed	-	TPR	k cat	'='	0	s-1
P28593	BXGT009278	Trypanothione reductase	reviewed	-	TPR	k cat/Km	'='	340	M-1 s-1
P28593	BXGT009278	Trypanothione reductase	reviewed	-	TPR	Km	'='	2000000	nM
P28593	BXGT009278	Trypanothione reductase	reviewed	-	TPR	k cat/Km	'='	335	M-1 s-1
P28593	BXGT009278	Trypanothione reductase	reviewed	-	TPR	k cat	-	-	-
P00390	BXGT005526	Glutathione reductase, mitochondrial	reviewed	Enzyme	GSR	k cat	'='	0	s-1
P28593	BXGT009278	Trypanothione reductase	reviewed	-	TPR	Inhibition	'='	40	%
P00390	BXGT005526	Glutathione reductase, mitochondrial	reviewed	Enzyme	GSR	k cat/Km	'='	6840	M-1 s-1
P00390	BXGT005526	Glutathione reductase, mitochondrial	reviewed	Enzyme	GSR	k cat	'='	2	s-1

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
BXGF00802	Soft-necked garlic	Allium sativum L. var. sativum	Herbs and Spices
BXGF00807	Onion-family vegetables		Vegetables

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}