acompound

Showing entry for Thymoquinone

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0006647
Compound Name	Thymoquinone
Structure
Formula	C10H12O2
InchiKey	KEQHJBNSCLWCAE-UHFFFAOYSA-N
SMILES	CC(C)C1=CC(=O)C(C)=CC1=O
Inchi	InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3
IUPAC	2-methyl-5-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione
Molecular Weight	164.2
Pubchem Id	10281
Chembl Id	CHEMBL1672002

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

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
P53350	BXGT010984	Serine/threonine-protein kinase PLK1	reviewed	PLK1	Kinase	-	-	-	-

Binding DB

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	BXGT009349	Caspase-1	reviewed	Enzyme	CASP1	-	1080	-	-
reviewed	BXGT010984	Serine/threonine-protein kinase PLK1	reviewed	Kinase	PLK1	-	2180	-	-
reviewed	BXGT021264	Serine/threonine-protein kinase PLK2	reviewed	Kinase	PLK2	-	14720	-	-
reviewed	BXGT020474	Serine/threonine-protein kinase PLK3	reviewed	Kinase	PLK3	-	>50000	-	-

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
Q9NYY3	BXGT021264	Serine/threonine-protein kinase PLK2	reviewed	Kinase	PLK2	IC50	'='	14720	nM
P81908	BXGT011959	Cholinesterase	reviewed	-	BCHE	Inhibition	'='	0	%
Q9NPD5	BXGT021151	Solute carrier organic anion transporter family member 1B3	reviewed	Transporter	SLCO1B3	Inhibition	'='	98	%
P53350	BXGT010984	Serine/threonine-protein kinase PLK1	reviewed	Kinase	PLK1	INH	'='	2	ug ml-1
P0DPI0	BXGT007528	Botulinum neurotoxin type A	reviewed	-	botA	Ratio	'='	0	/M/s
Q9Y6L6	BXGT022334	Solute carrier organic anion transporter family member 1B1	reviewed	Transporter	SLCO1B1	Inhibition	'='	126	%
P53350	BXGT010984	Serine/threonine-protein kinase PLK1	reviewed	Kinase	PLK1	IC50	'='	2180	nM
Q9H4B4	BXGT020474	Serine/threonine-protein kinase PLK3	reviewed	Kinase	PLK3	IC50	'>'	50000	nM
O42275	BXGT004559	Acetylcholinesterase	reviewed	-	ache	Inhibition	'='	7	%

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00168	Winter savory	Satureja montana	Herbs and Spices
BXGF00183	Common thyme	Thymus vulgaris	Herbs and Spices
BXGF00818	Herbs and Spices		Herbs and Spices
BXGF01506	Thymus quinquecostatus	Thymus quinquecostatus	Medicinal Plant
BXGF02040	Brucea mollis	Brucea mollis	Others
BXGF03246	Nigella glandulifera	Nigella glandulifera	Others
BXGF03509	Plectranthus amboinicus	Plectranthus amboinicus	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}