acompound

Showing entry for 1-Isothiocyanato-4-phenylbutane

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0009635
Compound Name	1-Isothiocyanato-4-phenylbutane
Structure
Formula	C11H13NS
InchiKey	CCBQOLFAKKAMLD-UHFFFAOYSA-N
SMILES	S=C=NCCCCC1=CC=CC=C1
Inchi	InChI=1S/C11H13NS/c13-10-12-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2
IUPAC	(4-isothiocyanatobutyl)benzene
Molecular Weight	191.29
Pubchem Id	124881
Chembl Id	CHEMBL446473

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	-	1900	-	-

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	-	-	-
P33527	BXGT009728	Multidrug resistance-associated protein 1	reviewed	Transporter	ABCC1	Activity	'='	2	fold
P14174	BXGT007991	Macrophage migration inhibitory factor	reviewed	-	MIF	IC50	'='	1900	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00809	Brassicas		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}