acompound

Showing entry for Embelin

General Compound Information
BXGC Id	BXGC0018252
Compound Name	Embelin
Structure
Formula	C17H26O4
InchiKey	IRSFLDGTOHBADP-UHFFFAOYSA-N
SMILES	CCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)O
Inchi	InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3
IUPAC	2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione
Molecular Weight	294.18
Pubchem Id	3218
Chembl Id	CHEMBL221137

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

EMJ

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
P05121	BXGT006320	Plasminogen activator inhibitor 1	reviewed	SERPINE1	Enzyme modulator	-	-	-	-

Binding DB

50078850

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	BXGT006941	Arachidonate 5-lipoxygenase	reviewed	Enzyme	ALOX5	-	60	-	-
reviewed	BXGT006941	Arachidonate 5-lipoxygenase	reviewed	Enzyme	ALOX5	-	800	-	-
reviewed	BXGT006941	Arachidonate 5-lipoxygenase	reviewed	Enzyme	ALOX5	-	1700	-	-
reviewed	BXGT006941	Arachidonate 5-lipoxygenase	reviewed	Enzyme	ALOX5	-	3500	-	-
reviewed	BXGT014131	Macrophage-expressed gene 1 protein	reviewed		MPEG1	-	210	-	-
reviewed	BXGT019380	Histone acetyltransferase KAT2B	reviewed		KAT2B	-	7200	-	-

CHEMBL

CHEMBL221137

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
P08684	BXGT006812	Cytochrome P450 3A4	reviewed	Enzyme	CYP3A4	AC50	-	-	-
P15428	BXGT008121	15-hydroxyprostaglandin dehydrogenase [NAD(+)]	reviewed	-	HPGD	Potency	'='	25118	nM
P10636	BXGT007596	Microtubule-associated protein tau	reviewed	-	MAPT	Potency	'='	39810	nM
P80244	BXGT011887	ATP-dependent Clp protease proteolytic subunit	reviewed	-	clpP	Potency	-	10000	nM
P18031	BXGT008369	Tyrosine-protein phosphatase non-receptor type 1	reviewed	-	PTPN1	Activity	-	-	-
P16050	BXGT008184	Arachidonate 15-lipoxygenase	reviewed	Enzyme	ALOX15	Activity	'='	91	%
P00734	BXGT005630	Prothrombin	reviewed	Enzyme	F2	Activity	-	-	-
Q03164	BXGT012700	Histone-lysine N-methyltransferase 2A	reviewed	-	KMT2A	Potency	'='	31622	nM
O00255	BXGT003903	Menin	reviewed	-	MEN1	Potency	'='	31622	nM
P83916	BXGT012025	Chromobox protein homolog 1	reviewed	Epigenetic regulator	CBX1	Potency	-	35481	nM
P15917	BXGT008169	Lethal factor	reviewed	-	lef	Potency	'='	12589	nM
P15917	BXGT008169	Lethal factor	reviewed	-	lef	Potency	'='	2511	nM
P53350	BXGT010984	Serine/threonine-protein kinase PLK1	reviewed	Kinase	PLK1	Potency	-	29934	nM
O95149	BXGT005350	Snurportin-1	reviewed	-	SNUPN	Potency	-	125892	nM
Q14974	BXGT013516	Importin subunit beta-1	reviewed	Transporter	KPNB1	Potency	-	125892	nM
Q99714	BXGT019954	3-hydroxyacyl-CoA dehydrogenase type-2	reviewed	Enzyme	HSD17B10	Potency	'='	39810	nM
P84022	BXGT012027	Mothers against decapentaplegic homolog 3	reviewed	Transcription factor	SMAD3	Potency	-	19952	nM
Q9NPD5	BXGT021151	Solute carrier organic anion transporter family member 1B3	reviewed	Transporter	SLCO1B3	Inhibition	'='	94	%
Q99714	BXGT019954	3-hydroxyacyl-CoA dehydrogenase type-2	reviewed	Enzyme	HSD17B10	Potency	'='	3162	nM
Q9Y6L6	BXGT022334	Solute carrier organic anion transporter family member 1B1	reviewed	Transporter	SLCO1B1	Inhibition	'='	98	%
P10636	BXGT007596	Microtubule-associated protein tau	reviewed	-	MAPT	Potency	'='	31622	nM
Q9UNA4	BXGT021785	DNA polymerase iota	reviewed	-	POLI	Potency	-	79432	nM
P11473	BXGT007709	Vitamin D3 receptor	reviewed	Nuclear receptor	VDR	Potency	-	89125	nM
P18054	BXGT008370	Arachidonate 12-lipoxygenase, 12S-type	reviewed	Enzyme	ALOX12	Potency	'='	8912	nM
O75164	BXGT005104	Lysine-specific demethylase 4A	reviewed	-	KDM4A	Potency	-	28183	nM
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	'='	5011	nM
O75496	BXGT005132	Geminin	reviewed	-	GMNN	Potency	-	103	nM
Q03164	BXGT012700	Histone-lysine N-methyltransferase 2A	reviewed	-	KMT2A	Potency	'='	14125	nM
O00255	BXGT003903	Menin	reviewed	-	MEN1	Potency	'='	14125	nM
P33261	BXGT009707	Cytochrome P450 2C19	reviewed	-	CYP2C19	Potency	'='	39810	nM
P00352	BXGT005510	Retinal dehydrogenase 1	reviewed	Enzyme	ALDH1A1	Potency	'='	39810	nM
B2RXH2	BXGT002006	Lysine-specific demethylase 4E	reviewed	-	KDM4E	Potency	'='	4466	nM
P15428	BXGT008121	15-hydroxyprostaglandin dehydrogenase [NAD(+)]	reviewed	-	HPGD	Potency	'='	14125	nM
P10635	BXGT007595	Cytochrome P450 2D6	reviewed	-	CYP2D6	AC50	'='	1995	nM
O97447	BXGT005436	Putative fructose-1,6-bisphosphate aldolase	unreviewed	-	ald	Potency	'='	25059	nM
P10635	BXGT007595	Cytochrome P450 2D6	reviewed	-	CYP2D6	Potency	'='	31622	nM
Q03164	BXGT012700	Histone-lysine N-methyltransferase 2A	reviewed	-	KMT2A	Potency	'='	39810	nM
O00255	BXGT003903	Menin	reviewed	-	MEN1	Potency	'='	39810	nM
Q9UNA4	BXGT021785	DNA polymerase iota	reviewed	-	POLI	Potency	-	100000	nM
Q9NQS5	BXGT021167	G-protein coupled receptor 84	reviewed	G-protein coupled receptor	GPR84	Emax	'='	86	%
P83916	BXGT012025	Chromobox protein homolog 1	reviewed	Epigenetic regulator	CBX1	Potency	-	17782	nM
O75604	BXGT005139	Ubiquitin carboxyl-terminal hydrolase 2	reviewed	Enzyme	USP2	Potency	'='	3162	nM
P10636	BXGT007596	Microtubule-associated protein tau	reviewed	-	MAPT	Potency	'='	10000	nM
P81908	BXGT011959	Cholinesterase	reviewed	-	BCHE	Inhibition	'='	1	%
P10636	BXGT007596	Microtubule-associated protein tau	reviewed	-	MAPT	Potency	'='	19952	nM
O94782	BXGT005332	Ubiquitin carboxyl-terminal hydrolase 1	reviewed	Enzyme	USP1	Potency	-	35481	nM
O94925	BXGT005342	Glutaminase kidney isoform, mitochondrial	reviewed	Enzyme	GLS	Potency	-	17782	nM
O15296	BXGT004148	Arachidonate 15-lipoxygenase B	reviewed	Enzyme	ALOX15B	Potency	-	31622	nM
O75164	BXGT005104	Lysine-specific demethylase 4A	reviewed	-	KDM4A	Potency	-	39810	nM
P97697	BXGT012214	Inositol monophosphatase 1	reviewed	-	Impa1	Potency	'='	1584	nM
Q03164	BXGT012700	Histone-lysine N-methyltransferase 2A	reviewed	-	KMT2A	Potency	'='	7079	nM
O00255	BXGT003903	Menin	reviewed	-	MEN1	Potency	'='	7079	nM
B2RXH2	BXGT002006	Lysine-specific demethylase 4E	reviewed	-	KDM4E	Potency	'='	19952	nM
P39748	BXGT010134	Flap endonuclease 1	reviewed	Enzyme	FEN1	Potency	-	17782	nM
P98170	BXGT012231	E3 ubiquitin-protein ligase XIAP	reviewed	Enzyme modulator	XIAP	Ki	'='	400	nM
Q2M385	BXGT014131	Macrophage-expressed gene 1 protein	reviewed	-	MPEG1	IC50	'='	210	nM
P10520	BXGT007576	Streptokinase A	reviewed	-	ska	EC50	'='	1671	nM
P98170	BXGT012231	E3 ubiquitin-protein ligase XIAP	reviewed	Enzyme modulator	XIAP	IC50	'='	4100	nM
P33261	BXGT009707	Cytochrome P450 2C19	reviewed	-	CYP2C19	AC50	-	-	-
P16050	BXGT008184	Arachidonate 15-lipoxygenase	reviewed	Enzyme	ALOX15	Potency	'='	5011	nM
P28482	BXGT009263	Mitogen-activated protein kinase 1	reviewed	Kinase	MAPK1	Potency	'='	125	nM
P04637	BXGT006243	Cellular tumor antigen p53	reviewed	Transcription factor	TP53	Potency	'='	12589	nM
Q92831	BXGT019380	Histone acetyltransferase KAT2B	reviewed	-	KAT2B	IC50	'='	7200	nM
O14684	BXGT004082	Prostaglandin E synthase	reviewed	-	PTGES	IC50	'='	200	nM
Q9NQS5	BXGT021167	G-protein coupled receptor 84	reviewed	G-protein coupled receptor	GPR84	EC50	'='	400	nM
P10636	BXGT007596	Microtubule-associated protein tau	reviewed	-	MAPT	Potency	'='	11220	nM
Q9NQS5	BXGT021167	G-protein coupled receptor 84	reviewed	G-protein coupled receptor	GPR84	EC50	'='	12300	nM
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	18356	nM
P09917	BXGT006941	Arachidonate 5-lipoxygenase	reviewed	Enzyme	ALOX5	IC50	'='	800	nM
Q9UBT6	BXGT021664	DNA polymerase kappa	reviewed	-	POLK	Potency	-	31622	nM
O95398	BXGT005378	Rap guanine nucleotide exchange factor 3	reviewed	Enzyme modulator	RAPGEF3	Potency	-	112201	nM
P10636	BXGT007596	Microtubule-associated protein tau	reviewed	-	MAPT	Potency	'='	25118	nM
P11473	BXGT007709	Vitamin D3 receptor	reviewed	Nuclear receptor	VDR	Potency	-	3162	nM
P10635	BXGT007595	Cytochrome P450 2D6	reviewed	-	CYP2D6	Potency	'='	1995	nM
O42275	BXGT004559	Acetylcholinesterase	reviewed	-	ache	Inhibition	'='	-17	%
Q9UBT6	BXGT021664	DNA polymerase kappa	reviewed	-	POLK	Potency	-	8912	nM
P11712	BXGT007738	Cytochrome P450 2C9	reviewed	-	CYP2C9	Potency	'='	25118	nM
P00352	BXGT005510	Retinal dehydrogenase 1	reviewed	Enzyme	ALDH1A1	Potency	'='	23755	nM
P09917	BXGT006941	Arachidonate 5-lipoxygenase	reviewed	Enzyme	ALOX5	IC50	'='	3500	nM
P11712	BXGT007738	Cytochrome P450 2C9	reviewed	-	CYP2C9	AC50	-	-	-
P09917	BXGT006941	Arachidonate 5-lipoxygenase	reviewed	Enzyme	ALOX5	IC50	'='	60	nM
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	29092	nM
Q92993	BXGT019403	Histone acetyltransferase KAT5	reviewed	-	KAT5	Inhibition	'='	75	%
P14416	BXGT008011	D(2) dopamine receptor	reviewed	G-protein coupled receptor	DRD2	Potency	-	22280	nM
P18054	BXGT008370	Arachidonate 12-lipoxygenase, 12S-type	reviewed	Enzyme	ALOX12	Activity	'='	74	%
P00352	BXGT005510	Retinal dehydrogenase 1	reviewed	Enzyme	ALDH1A1	Potency	'='	19952	nM
P27695	BXGT009199	DNA-(apurinic or apyrimidinic site) lyase	reviewed	-	APEX1	Potency	-	35481	nM
P09917	BXGT006941	Arachidonate 5-lipoxygenase	reviewed	Enzyme	ALOX5	IC50	'='	1700	nM
Q13526	BXGT013369	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	reviewed	-	PIN1	Potency	-	28183	nM
P09917	BXGT006941	Arachidonate 5-lipoxygenase	reviewed	Enzyme	ALOX5	Ratio IC50	'='	13	-
O95398	BXGT005378	Rap guanine nucleotide exchange factor 3	reviewed	Enzyme modulator	RAPGEF3	Potency	-	56234	nM
Q9NQS5	BXGT021167	G-protein coupled receptor 84	reviewed	G-protein coupled receptor	GPR84	EC50	'='	795	nM
P05177	BXGT006336	Cytochrome P450 1A2	reviewed	Enzyme	CYP1A2	AC50	-	-	-
Q8IB67	BXGT018238	Histone acetyltransferase GCN5	unreviewed	-	PF3D7_0823300	Inhibition	-	-	-
Q09472	BXGT013038	Histone acetyltransferase p300	reviewed	-	EP300	Inhibition	'='	75	%
Q9NQS5	BXGT021167	G-protein coupled receptor 84	reviewed	G-protein coupled receptor	GPR84	EC50	'='	421	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00851	Myrsine capitellata	Myrsine capitellata	Medicinal Plant
BXGF01436	Rapanea neurophylla	Rapanea neurophylla	Medicinal Plant
BXGF02109	Embelia ribes	Embelia ribes	Medicinal Plant
BXGF02388	Ipomoea nil	Ipomoea nil	Medicinal Plant
BXGF02402	Aegiceras corniculatum	Aegiceras corniculatum	Medicinal Plant
BXGF03698	Myrsine africana	Myrsine africana	Medicinal Plant
BXGF04280	Ardisia crenata	Ardisia crenata	Medicinal Plant
BXGF05156	Ardisia japonica	Ardisia japonica	Medicinal Plant
BXGF05681	Clematis chinensis	Clematis chinensis	Medicinal Plant
BXGF05824	Embelia barbeyana	Embelia barbeyana	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}