acompound

Showing entry for Indole-3-butyric acid

General Compound Information
BXGC Id	BXGC0000896
Compound Name	Indole-3-butyric acid
Structure
Formula	C12H13NO2
InchiKey	JTEDVYBZBROSJT-UHFFFAOYSA-N
SMILES	OC(=O)CCCC1=CNC2=C1C=CC=C2
Inchi	InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
IUPAC	4-(1H-indol-3-yl)butanoic acid
Molecular Weight	203.24
Pubchem Id	8617
Chembl Id	CHEMBL582878

Targets of Information Source

DrugBank

DB02740

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
P95468	BXGT012154	Aromatic-amino-acid aminotransferase	reviewed	-	tyrB	experimental	-
P61769	BXGT011383	Beta-2-microglobulin	reviewed	Immune response	B2M	experimental	-
P01848	BXGT005791	T cell receptor alpha constant	reviewed	Receptor	TRAC	experimental	-
P01850	BXGT005793	T cell receptor beta constant 1	reviewed	-	TRBC1	experimental	-
P04439	BXGT022649	HLA class I histocompatibility antigen, A-3 alpha chain	reviewed	-	HLA-A	experimental	-

PDB

3IB

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
P95468	BXGT012154	Aromatic-amino-acid aminotransferase	reviewed	tyrB	-	-	-	780000	-

Binding DB

50129081

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	BXGT002573	Metallo-beta-lactamase type 2	reviewed		blaNDM-1	-	1946000	-	-
reviewed	BXGT002573	Metallo-beta-lactamase type 2	reviewed		blaNDM-1	-	-	806000	-
reviewed	BXGT002573	Metallo-beta-lactamase type 2	reviewed		blaNDM-1	-	-	794328	-
reviewed	BXGT002573	Metallo-beta-lactamase type 2	reviewed		blaNDM-1	-	1949845	-	-

CHEMBL

CHEMBL582878

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
P19793	BXGT008515	Retinoic acid receptor RXR-alpha	reviewed	Nuclear receptor	RXRA	Potency	-	44668	nM
C7C422	BXGT002573	Metallo-beta-lactamase type 2	reviewed	-	blaNDM-1	Inhibition	'>'	20	%
P10275	BXGT007552	Androgen receptor	reviewed	Nuclear receptor	AR	Potency	-	15848	nM
P81908	BXGT011959	Cholinesterase	reviewed	-	BCHE	Inhibition	'='	-5	%
O42275	BXGT004559	Acetylcholinesterase	reviewed	-	ache	Inhibition	'='	-10	%
Q03181	BXGT012701	Peroxisome proliferator-activated receptor delta	reviewed	Nuclear receptor	PPARD	Potency	-	19952	nM
Q9K2N0	BXGT020869	Beta-lactamase class B VIM-2	unreviewed	-	vim-2	Kd	'='	274000	nM
C7C422	BXGT002573	Metallo-beta-lactamase type 2	reviewed	-	blaNDM-1	Ratio	'='	1	-
P03372	BXGT006059	Estrogen receptor	reviewed	Nuclear receptor	ESR1	Potency	-	22387	nM
C7C422	BXGT002573	Metallo-beta-lactamase type 2	reviewed	-	blaNDM-1	Kd	'='	794328	nM
C7C422	BXGT002573	Metallo-beta-lactamase type 2	reviewed	-	blaNDM-1	Kd	'='	806000	nM
P37231	BXGT009972	Peroxisome proliferator-activated receptor gamma	reviewed	Nuclear receptor	PPARG	Potency	-	44668	nM
Q9K2N0	BXGT020869	Beta-lactamase class B VIM-2	unreviewed	-	vim-2	IC50	'='	757000	nM
Q6XEC0	BXGT016605	Beta-lactamase	unreviewed	-	bla	IC50	'='	480000	nM
C7C422	BXGT002573	Metallo-beta-lactamase type 2	reviewed	-	blaNDM-1	IC50	'='	1946000	nM
C7C422	BXGT002573	Metallo-beta-lactamase type 2	reviewed	-	blaNDM-1	IC50	'='	1949844	nM
Q16236	BXGT013624	Nuclear factor erythroid 2-related factor 2	reviewed	Enzyme	NFE2L2	Potency	-	61130	nM
Q9K2N0	BXGT020869	Beta-lactamase class B VIM-2	unreviewed	-	vim-2	Inhibition	'>'	15	%
Q6XEC0	BXGT016605	Beta-lactamase	unreviewed	-	bla	Kd	'='	430000	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00141	Common pea	Pisum sativum	Pulses
BXGF00175	Potato	Solanum tuberosum	Vegetables
BXGF00205	Corn	Zea mays	Cereals and cereal products

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}