acompound

Showing entry for musk ketone

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0039935
Compound Name	musk ketone
Structure
Formula	C14H18N2O5
InchiKey	WXCMHFPAUCOJIG-UHFFFAOYSA-N
SMILES	O=N(=O)c1c(C)c(C(=O)C)c(c(c1C(C)(C)C)N(=O)=O)C
Inchi	InChI=1S/C14H18N2O5/c1-7-10(9(3)17)8(2)13(16(20)21)11(14(4,5)6)12(7)15(18)19/h1-6H3
IUPAC	1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone
Molecular Weight	294.12
Pubchem Id	6669
Chembl Id	CHEMBL1877463

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
Q9R1A7	BXGT021413	Nuclear receptor subfamily 1 group I member 2	reviewed	-	Nr1i2	Potency	-	39810	nM
P10275	BXGT007552	Androgen receptor	reviewed	Nuclear receptor	AR	Potency	-	4	nM
Q8NHB7	BXGT018568	Olfactory receptor 5K1	reviewed	-	OR5K1	Inhibition	'>='	40	%
Q96RI1	BXGT019727	Bile acid receptor	reviewed	Nuclear receptor	NR1H4	Potency	-	39810	nM
P19793	BXGT008515	Retinoic acid receptor RXR-alpha	reviewed	Nuclear receptor	RXRA	Potency	-	28183	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00206	Ginger	Zingiber officinale	Herbs and Spices

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}