acompound

Showing entry for (R)-[(2S,4R,5S)-5-Ethyl-1-Azabicyclo[2.2.2]Octan-2-Yl]-(6-Methoxyquinolin-4-Yl)Methanol

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0044972
Compound Name	(R)-[(2S,4R,5S)-5-Ethyl-1-Azabicyclo[2.2.2]Octan-2-Yl]-(6-Methoxyquinolin-4-Yl)Methanol
Structure
Formula	C20H26N2O2
InchiKey	LJOQGZACKSYWCH-VPCNSNALSA-N
SMILES	CC[C@@H]1CN2CC[C@@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O
Inchi	InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19+,20-/m1/s1
IUPAC	(R)-[(2S,4R,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
Molecular Weight	326.2
Pubchem Id	6916040
Chembl Id	CHEMBL1436416

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
P15428	BXGT008121	15-hydroxyprostaglandin dehydrogenase [NAD(+)]	reviewed	-	HPGD	Potency	'='	39810	nM
P08684	BXGT006812	Cytochrome P450 3A4	reviewed	Enzyme	CYP3A4	Potency	'='	398	nM
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	6683	nM
B2RXH2	BXGT002006	Lysine-specific demethylase 4E	reviewed	-	KDM4E	Potency	'='	22387	nM
Q99714	BXGT019954	3-hydroxyacyl-CoA dehydrogenase type-2	reviewed	Enzyme	HSD17B10	Potency	'='	25118	nM
Q03164	BXGT012700	Histone-lysine N-methyltransferase 2A	reviewed	-	KMT2A	Potency	'='	39810	nM
O00255	BXGT003903	Menin	reviewed	-	MEN1	Potency	'='	39810	nM
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	11885	nM
P00352	BXGT005510	Retinal dehydrogenase 1	reviewed	Enzyme	ALDH1A1	Potency	'='	39810	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF03385	Cinchona officinalis	Cinchona officinalis	Medicinal Plant
BXGF03950	Cinchona calisaya	Cinchona calisaya	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}