acompound

Showing entry for 4-Methoxybenzyl isothiocyanate

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0004718
Compound Name	4-Methoxybenzyl isothiocyanate
Structure
Formula	C9H9NOS
InchiKey	IMFQYAJJXFXVMM-UHFFFAOYSA-N
SMILES	COC1=CC=C(CN=C=S)C=C1
Inchi	InChI=1S/C9H9NOS/c1-11-9-4-2-8(3-5-9)6-10-7-12/h2-5H,6H2,1H3
IUPAC	1-(isothiocyanatomethyl)-4-methoxybenzene
Molecular Weight	179.24
Pubchem Id	123197
Chembl Id	CHEMBL81201

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	BXGT007991	Macrophage migration inhibitory factor	reviewed		MIF	-	700	-	-
reviewed	BXGT007991	Macrophage migration inhibitory factor	reviewed		MIF	-	3900	-	-

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
P04637	BXGT006243	Cellular tumor antigen p53	reviewed	Transcription factor	TP53	Activity	-	-	-
P14174	BXGT007991	Macrophage migration inhibitory factor	reviewed	-	MIF	IC50	'='	3900	nM
P14174	BXGT007991	Macrophage migration inhibitory factor	reviewed	-	MIF	IC50	'='	700	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00824	Green vegetables		Vegetables

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}