acompound

Showing entry for Digoxigenin

General Compound Information
BXGC Id	BXGC0024770
Compound Name	Digoxigenin
Structure
Formula	C23H34O5
InchiKey	SHIBSTMRCDJXLN-KCZCNTNESA-N
SMILES	O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C
Inchi	InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1
IUPAC	3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Molecular Weight	390.24
Pubchem Id	15478
Chembl Id	CHEMBL1153

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

DOG

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
P09464	BXGT006891	Bilin-binding protein	reviewed		-	-	-	30.2	-
Q9HYR3	BXGT020668	Uncharacterized PhzA/B-like protein PA3332	reviewed	PA3332	-	-	-	168	-
Q9HYR3	BXGT020668	Uncharacterized PhzA/B-like protein PA3332	reviewed	PA3332	-	-	-	-	-

Binding DB

225707

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	BXGT020668	Uncharacterized PhzA/B-like protein PA3332	reviewed		PA3332	-	-	474	-
reviewed	BXGT006294	Sodium/potassium-transporting ATPase subunit alpha-1	reviewed	Transporter	ATP1A1	139	-	-	-
reviewed	BXGT010826	Sodium/potassium-transporting ATPase subunit alpha-2	reviewed	Transporter	ATP1A2	130	-	-	-

CHEMBL

CHEMBL1153

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
P51151	BXGT010837	Ras-related protein Rab-9A	reviewed	-	RAB9A	Potency	'='	2511	nM
O15118	BXGT004127	NPC intracellular cholesterol transporter 1	reviewed	Transporter	NPC1	Potency	'='	3981	nM
P83916	BXGT012025	Chromobox protein homolog 1	reviewed	Epigenetic regulator	CBX1	Potency	-	100000	nM
O75164	BXGT005104	Lysine-specific demethylase 4A	reviewed	-	KDM4A	Potency	-	79432	nM
Q6ZQN7	BXGT016634	Solute carrier organic anion transporter family member 4C1	reviewed	-	SLCO4C1	IC50	'='	490	nM
O75496	BXGT005132	Geminin	reviewed	-	GMNN	Potency	-	2909	nM
Q99700	BXGT019949	Ataxin-2	reviewed	Nucleic acid binding	ATXN2	Potency	-	1122	nM
Q16236	BXGT013624	Nuclear factor erythroid 2-related factor 2	reviewed	Enzyme	NFE2L2	Potency	-	461	nM
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	37585	nM
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	'='	0	nM
O75496	BXGT005132	Geminin	reviewed	-	GMNN	Potency	-	920	nM
P04637	BXGT006243	Cellular tumor antigen p53	reviewed	Transcription factor	TP53	Potency	'='	1995	nM
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	26608	nM
Q06710	BXGT012887	Paired box protein Pax-8	reviewed	-	PAX8	AC50	'='	2350	nM
P04637	BXGT006243	Cellular tumor antigen p53	reviewed	Transcription factor	TP53	Potency	'='	631	nM
P46720	BXGT010535	Solute carrier organic anion transporter family member 1A1	reviewed	-	Slco1a1	Activity	'='	19	%
P43220	BXGT010367	Glucagon-like peptide 1 receptor	reviewed	G-protein coupled receptor	GLP1R	Potency	-	501	nM
Q8WZA2	BXGT019025	Rap guanine nucleotide exchange factor 4	reviewed	Enzyme modulator	RAPGEF4	Potency	-	10000	nM
Q03431	BXGT012714	Parathyroid hormone/parathyroid hormone-related peptide receptor	reviewed	G-protein coupled receptor	PTH1R	Potency	-	766	nM
P84022	BXGT012027	Mothers against decapentaplegic homolog 3	reviewed	Transcription factor	SMAD3	Potency	-	10000	nM
O75874	BXGT005157	Isocitrate dehydrogenase [NADP] cytoplasmic	reviewed	-	IDH1	Potency	-	2059	nM
Q96QE3	BXGT019718	ATPase family AAA domain-containing protein 5	reviewed	-	ATAD5	Potency	-	3262	nM
Q96QE3	BXGT019718	ATPase family AAA domain-containing protein 5	reviewed	-	ATAD5	Potency	-	1412	nM
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	29092	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF03429	Digitalis lanata	Digitalis lanata	Medicinal Plant
BXGF05276	Digitalis purpurea	Digitalis purpurea	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}