acompound

Showing entry for 1-Tert-Butyl-2-Methoxy-4-Methyl-3,5-Dinitrobenzene

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0043639
Compound Name	1-Tert-Butyl-2-Methoxy-4-Methyl-3,5-Dinitrobenzene
Structure
Formula	C12H16N2O5
InchiKey	SUAUILGSCPYJCS-UHFFFAOYSA-N
SMILES	COc1c(N(=O)=O)c(C)c(cc1C(C)(C)C)N(=O)=O
Inchi	InChI=1S/C12H16N2O5/c1-7-9(13(15)16)6-8(12(2,3)4)11(19-5)10(7)14(17)18/h6H,1-5H3
IUPAC	1-tert-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene
Molecular Weight	268.11
Pubchem Id	6753
Chembl Id	CHEMBL1373568

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
P15917	BXGT008169	Lethal factor	reviewed	-	lef	Potency	'='	12589	nM
P00352	BXGT005510	Retinal dehydrogenase 1	reviewed	Enzyme	ALDH1A1	Potency	'='	39810	nM
P16473	BXGT008234	Thyrotropin receptor	reviewed	G-protein coupled receptor	TSHR	Potency	'='	39810	nM
P03372	BXGT006059	Estrogen receptor	reviewed	Nuclear receptor	ESR1	Potency	-	7079	nM
Q12809	BXGT013267	Potassium voltage-gated channel subfamily H member 2	reviewed	Ion channel	KCNH2	Potency	-	31622	nM
P51449	BXGT010846	Nuclear receptor ROR-gamma	reviewed	Nuclear receptor	RORC	Potency	-	334	nM
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	'='	56234	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF01428	Euphorbia royleana	Euphorbia royleana	Medicinal Plant
BXGF04303	Anemarrhena asphodeloides	Anemarrhena asphodeloides	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}