acompound

Showing entry for Aicar

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0040687
Compound Name	Aicar
Structure
Formula	C9H15N4O8P
InchiKey	NOTGFIUVDGNKRI-UUOKFMHZSA-N
SMILES	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc(c1N)C(=N)O)COP(=O)(O)O
Inchi	InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1
IUPAC	[(2R,3S,4R,5R)-5-(5-amino-4-carbamoylimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
Molecular Weight	338.06
Pubchem Id	65110
Chembl Id	CHEMBL483849

Targets of Information Source

DrugBank

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
P31939	BXGT009584	Bifunctional purine biosynthesis protein PURH	reviewed	Enzyme	ATIC	experimental; investigational	-

PDB

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
P31335	BXGT009524	Bifunctional purine biosynthesis protein PURH	reviewed	ATIC	-	-	-	-	-
P31939	BXGT009584	Bifunctional purine biosynthesis protein PURH	reviewed	ATIC	Enzyme	-	-	-	-
P27616	BXGT009193	Phosphoribosylaminoimidazole-succinocarboxamide synthase	reviewed	ADE1	-	-	-	-	-
O27099	BXGT004283	IMP cyclohydrolase	reviewed	purO	-	-	-	-	-
Q10343	BXGT013198	5'-AMP-activated protein kinase subunit gamma	reviewed	cbs2	-	-	-	-	-
Q57600	BXGT015124	5-formaminoimidazole-4-carboxamide-1-(beta)-D-ribofuranosyl 5'-monophosphate synthetase	reviewed	purP	-	-	-	-	-
Q8U0R7	BXGT018866	5-formaminoimidazole-4-carboxamide-1-(beta)-D-ribofuranosyl 5'-monophosphate synthetase	reviewed	purP	-	-	-	-	-
P54619	BXGT011060	5'-AMP-activated protein kinase subunit gamma-1	reviewed	PRKAG1	Kinase	-	-	-	-
P9WHM7	BXGT012302	Bifunctional purine biosynthesis protein PurH	reviewed	purH	-	-	-	-	-
B5I4P8	BXGT002172	Phosphoribosyl isomerase A	unreviewed	priA	-	-	-	-	-
P16250	BXGT008210	Phosphoribosyl isomerase A	reviewed	priA	-	-	-	-	-
A0A384E0N4	BXGT023281	Adenylosuccinate lyase	unreviewed	ADSL	-	-	-	-	-
P09467	BXGT006893	Fructose-1,6-bisphosphatase 1	reviewed	FBP1	Enzyme	-	-	-	-

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	BXGT006893	Fructose-1,6-bisphosphatase 1	reviewed	Enzyme	FBP1	-	12000	-	-
reviewed	BXGT009584	Bifunctional purine biosynthesis protein PURH	reviewed	Enzyme	ATIC	-	25000	-	-
reviewed	BXGT011475	Histidine triad nucleotide-binding protein 1	reviewed		Hint1	-	-	1100000	-
reviewed	BXGT011475	Histidine triad nucleotide-binding protein 1	reviewed		Hint1	-	-	1200000	-

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
P70349	BXGT011668	Histidine triad nucleotide-binding protein 1	reviewed	-	Hint1	Kd	'='	1100000	nM
P55211	BXGT011111	Caspase-9	reviewed	Enzyme	CASP9	Activity	-	-	-
P31939	BXGT009584	Bifunctional purine biosynthesis protein PURH	reviewed	Enzyme	ATIC	IC50	'='	25000	nM
P70349	BXGT011668	Histidine triad nucleotide-binding protein 1	reviewed	-	Hint1	Kd	'='	1200000	nM
P09467	BXGT006893	Fructose-1,6-bisphosphatase 1	reviewed	Enzyme	FBP1	IC50	'='	12000	nM
P09467	BXGT006893	Fructose-1,6-bisphosphatase 1	reviewed	Enzyme	FBP1	ED50	'='	250	uM
P31939	BXGT009584	Bifunctional purine biosynthesis protein PURH	reviewed	Enzyme	ATIC	Km	'='	1900	nM
P42574	BXGT010317	Caspase-3	reviewed	Enzyme	CASP3	Activity	-	-	-
P09467	BXGT006893	Fructose-1,6-bisphosphatase 1	reviewed	Enzyme	FBP1	Activity	-	-	-
P08238	BXGT006753	Heat shock protein HSP 90-beta	reviewed	Chaperone	HSP90AB1	Activity	'='	70	%
P07900	BXGT006696	Heat shock protein HSP 90-alpha	reviewed	Chaperone	HSP90AA1	Activity	'='	70	%

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF02965	Arabidopsis thaliana	Arabidopsis thaliana	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}