acompound

Showing entry for Bastadin 13

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0027309
Compound Name	Bastadin 13
Structure
Formula	C34H28Br4N4O8
InchiKey	XNGIESBQQZJDTL-RIVOPQIESA-N
SMILES	O/N=C/1\Cc2cc(Br)c(c(c2)Oc2c(Br)cc(cc2Br)C/C(=N\O)/C(=NCCc2ccc(Oc3cc(CCN=C1O)ccc3O)c(Br)c2)O)O
Inchi	InChI=1S/C34H28Br4N4O8/c35-21-9-17-2-4-28(21)49-29-15-18(1-3-27(29)43)6-8-40-34(46)26(42-48)14-20-10-22(36)31(44)30(16-20)50-32-23(37)11-19(12-24(32)38)13-25(41-47)33(45)39-7-5-17/h1-4,9-12,15-16,43-44,47-48H,5-8,13-14H2,(H,39,45)(H,40,46)/b41-25+,42-26+
IUPAC
Molecular Weight	935.86
Pubchem Id	23426999
Chembl Id	CHEMBL445712

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

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

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
Q29010	BXGT013971	Endothelin-1 receptor	reviewed	-	EDNRA	Inhibition	'='	32	%
P21451	BXGT008652	Endothelin receptor type B	reviewed	-	Ednrb	Inhibition	'='	30	%

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF01477	Schefflera heptaphylla	Schefflera heptaphylla	Medicinal Plant
BXGF01672	Zanthoxylum brachyacanthum	Zanthoxylum brachyacanthum	Medicinal Plant
BXGF05837	Tribulus terrestris	Tribulus terrestris	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}