acompound

Showing entry for 3-Methylbutanoic acid

General Compound Information
BXGC Id	BXGC0000843
Compound Name	3-Methylbutanoic acid
Structure
Formula	C5H10O2
InchiKey	GWYFCOCPABKNJV-UHFFFAOYSA-N
SMILES	CC(C)CC(O)=O
Inchi	InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
IUPAC	3-methylbutanoic acid
Molecular Weight	102.13
Pubchem Id	10430
Chembl Id	CHEMBL568737

Targets of Information Source

DrugBank

DB03750

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
P96965	BXGT012195	2-hydroxy-6-oxo-7-methylocta-2,4-dienoate hydrolase	unreviewed	-	cumD	experimental	-
P00509	BXGT005562	Aspartate aminotransferase	reviewed	-	aspC	experimental	-
P42790	BXGT010339	Pseudomonalisin	reviewed	-	pcp	experimental	-

PDB

IVA

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
P96965	BXGT012195	2-hydroxy-6-oxo-7-methylocta-2,4-dienoate hydrolase	unreviewed	cumD	-	-	-	-	-
P00509	BXGT005562	Aspartate aminotransferase	reviewed	aspC	-	-	-	-	-
Q304P7	BXGT014298	Aminotransferase	unreviewed	aspC	-	-	-	-	-

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

CHEMBL568737

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
Q80UJ1	BXGT017282	Solute carrier family 22 member 20	reviewed	-	Slc22a20	Ki	'='	32300	nM
Q969S8	BXGT019613	Polyamine deacetylase HDAC10	reviewed	Epigenetic regulator	HDAC10	Activity	'='	100	%
Q9UKV0	BXGT021750	Histone deacetylase 9	reviewed	Epigenetic regulator	HDAC9	Activity	'='	100	%
P56524	BXGT011176	Histone deacetylase 4	reviewed	Epigenetic regulator	HDAC4	Activity	'='	100	%
Q96DB2	BXGT019639	Histone deacetylase 11	reviewed	Epigenetic regulator	HDAC11	Activity	'='	100	%
Q9BY41	BXGT020180	Histone deacetylase 8	reviewed	Epigenetic regulator	HDAC8	Activity	'='	100	%
Q8WUI4	BXGT018992	Histone deacetylase 7	reviewed	Epigenetic regulator	HDAC7	Activity	'='	100	%
Q9UQL6	BXGT021813	Histone deacetylase 5	reviewed	Epigenetic regulator	HDAC5	Activity	'='	100	%
Q92769	BXGT019370	Histone deacetylase 2	reviewed	Epigenetic regulator	HDAC2	Activity	'='	100	%
Q9UBN7	BXGT021658	Histone deacetylase 6	reviewed	Epigenetic regulator	HDAC6	Activity	'='	100	%
O15379	BXGT004159	Histone deacetylase 3	reviewed	Epigenetic regulator	HDAC3	Activity	'='	100	%
Q13547	BXGT013373	Histone deacetylase 1	reviewed	Epigenetic regulator	HDAC1	Activity	'='	100	%
Q8VC69	BXGT018912	Solute carrier family 22 member 6	reviewed	-	Slc22a6	Ki	'='	2335000	nM
Q8VC69	BXGT018912	Solute carrier family 22 member 6	reviewed	-	Slc22a6	Ki	'='	2344228	nM
Q80UJ1	BXGT017282	Solute carrier family 22 member 20	reviewed	-	Slc22a20	Ki	'='	32359	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00015	Wild celery	Apium graveolens	Herbs and Spices
BXGF00017	Burdock	Arctium lappa	Vegetables
BXGF00040	Pepper (C. annuum)	Capsicum annuum	Vegetables
BXGF00042	Safflower	Carthamus tinctorius	Herbs and Spices
BXGF00050	Chinese cinnamon	Cinnamomum aromaticum	Herbs and Spices
BXGF00070	Lemon grass	Cymbopogon citratus	Herbs and Spices
BXGF00074	Cardamom	Elettaria cardamomum	Herbs and Spices
BXGF00085	Soy bean	Glycine max	Soy
BXGF00100	Lovage	Levisticum officinale	Herbs and Spices
BXGF00111	Cornmint	Mentha arvensis	Herbs and Spices
BXGF00113	Peppermint	Mentha X piperita	Herbs and Spices
BXGF00139	Pepper (Spice)	Piper nigrum	Herbs and Spices
BXGF00146	Sour cherry	Prunus cerasus	Fruits
BXGF00149	Peach	Prunus persica	Fruits
BXGF00162	Red raspberry	Rubus idaeus	Fruits
BXGF00204	Common grape	Vitis vinifera	Fruits
BXGF00205	Corn	Zea mays	Cereals and cereal products
BXGF00303	Chia	Salvia hispanica	Herbs and Spices
BXGF00393	Pepper (C. frutescens)	Capsicum annuum var. annuum	Vegetables
BXGF00400	French plantain	Musa X paradisiaca	Fruits
BXGF00815	Milk and milk products		Milk and milk products
BXGF00824	Green vegetables		Vegetables
BXGF00829	Green bell pepper	Capsicum annuum	Vegetables
BXGF00830	Yellow bell pepper	Capsicum annuum	Vegetables
BXGF00831	Orange bell pepper	Capsicum annuum	Vegetables
BXGF00832	Red bell pepper	Capsicum annuum	Vegetables
BXGF00948	Artemisia apiacea	Artemisia apiacea	Medicinal Plant
BXGF00998	Syncarpia hillii	Syncarpia hillii	Others
BXGF01134	Arnebia euchroma	Arnebia euchroma	Medicinal Plant
BXGF01185	Aloe vera	Aloe vera	Medicinal Plant
BXGF01230	Lithospermum erythrorhizon	Lithospermum erythrorhizon	Medicinal Plant
BXGF01255	Lemaireocereus griseus	Lemaireocereus griseus	Human Edible Plant
BXGF01455	Diospyros eriantha	Diospyros eriantha	Others
BXGF01491	Alkanna cappadocica	Alkanna cappadocica	Medicinal Plant
BXGF01524	Artemisia dentata	Artemisia dentata	Others
BXGF01633	Scorzonera pseudodivaricata	Scorzonera pseudodivaricata	Others
BXGF01649	Rapanea lancifolia	Rapanea lancifolia	Others
BXGF01670	Ononis vaginalis	Ononis vaginalis	Others
BXGF01721	Humulus lupulus	Humulus lupulus	Medicinal Plant
BXGF01823	Houttuynia cordata	Houttuynia cordata	Medicinal Plant
BXGF01900	Aloe ferox	Aloe ferox	Medicinal Plant
BXGF02009	Phyllosma capensis	Phyllosma capensis	Others
BXGF02035	Proustia ilicifolia	Proustia ilicifolia	Others
BXGF02060	Euonymus japonicus	Euonymus japonicus	Medicinal Plant
BXGF02444	Valeriana officinalis	Valeriana officinalis	Medicinal Plant
BXGF02527	Nicotiana tabacum	Nicotiana tabacum	Medicinal Plant
BXGF02542	Inula helenium	Inula helenium	Medicinal Plant
BXGF02638	Kopsia albiflora	Kopsia albiflora	Others
BXGF02663	Atalantia racemosa	Atalantia racemosa	Medicinal Plant
BXGF03053	Arnebia guttata	Arnebia guttata	Medicinal Plant
BXGF03243	Elsholtzia ciliata	Elsholtzia ciliata	Medicinal Plant
BXGF03342	Buddleja cordata	Buddleja cordata	Others
BXGF03610	Bistorta officinalis	Bistorta officinalis	Medicinal Plant
BXGF03747	Millettia erythrocalyx	Millettia erythrocalyx	Medicinal Plant
BXGF03814	Juniperus rigida var. conferta	Juniperus rigida var. conferta	Medicinal Plant
BXGF03888	Angelica dahurica	Angelica dahurica	Medicinal Plant
BXGF03933	Achillea millefolium	Achillea millefolium	Medicinal Plant
BXGF03978	Hoffmannia strigillosa	Hoffmannia strigillosa	Others
BXGF04053	Smilax china	Smilax china	Medicinal Plant
BXGF04133	Pisonia aculeata	Pisonia aculeata	Medicinal Plant
BXGF04224	Bistorta manshuriensis	Bistorta manshuriensis	Others
BXGF04271	Artemisia annua	Artemisia annua	Medicinal Plant
BXGF04420	Ribes sanguineum	Ribes sanguineum	Medicinal Plant
BXGF04607	Morus alba	Morus alba	Medicinal Plant
BXGF04631	Aloe spicata	Aloe spicata	Medicinal Plant
BXGF04926	Aloe africana	Aloe africana	Medicinal Plant
BXGF05462	Campsis flos	Campsis flos	Others
BXGF05477	Stachys chinensis	Stachys chinensis	Human Edible Plant
BXGF05560	Crambe tatarica	Crambe tatarica	Medicinal Plant
BXGF05651	Humulus scandens	Humulus scandens	Human Edible Plant
BXGF06116	Pteris semipinnata	Pteris semipinnata	Others
BXGF06193	Fritillaria ningguoensis	Fritillaria ningguoensis	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}