acompound

Showing entry for 2-Methoxyruteacaprine

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0049147
Compound Name	2-Methoxyruteacaprine
Structure
Formula	C19H15N3O2
InchiKey	JDYVBLKLNUFKBD-UHFFFAOYSA-N
SMILES	COc1ccc2c(c1)nc1n(c2=O)CCc2c1[nH]c1c2cccc1
Inchi	InChI=1S/C19H15N3O2/c1-24-11-6-7-14-16(10-11)21-18-17-13(8-9-22(18)19(14)23)12-4-2-3-5-15(12)20-17/h2-7,10,20H,8-9H2,1H3
IUPAC
Molecular Weight	317.12
Pubchem Id	135427256
Chembl Id	CHEMBL312248

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

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	BXGT006265	Cytochrome P450 1A1	reviewed	Enzyme	CYP1A1	-	850	-	-
reviewed	BXGT013656	Cytochrome P450 1B1	reviewed	Enzyme	CYP1B1	-	170	-	-

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
P04798	BXGT006265	Cytochrome P450 1A1	reviewed	Enzyme	CYP1A1	IC50	'='	850	nM
P05177	BXGT006336	Cytochrome P450 1A2	reviewed	Enzyme	CYP1A2	IC50	'='	76	nM
Q16678	BXGT013656	Cytochrome P450 1B1	reviewed	Enzyme	CYP1B1	IC50	'='	170	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF03038	Oricia suaveolens	Oricia suaveolens	Others
BXGF05381	Trigonostemon lii	Trigonostemon lii	Others

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}