acompound

Showing entry for sceptrin

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0046593
Compound Name	sceptrin
Structure
Formula	C22H24Br2N10O2
InchiKey	YPZNLFZLPZWWAD-GWIYSAMLSA-N
SMILES	O=C(c1[nH]cc(c1)Br)NC[C@@H]1[C@@H](CNC(=O)c2[nH]cc(c2)Br)[C@@H]([C@H]1c1c[nH]c(=N)[nH]1)c1c[nH]c(=N)[nH]1
Inchi	InChI=1S/C22H24Br2N10O2/c23-9-1-13(27-3-9)19(35)29-5-11-12(6-30-20(36)14-2-10(24)4-28-14)18(16-8-32-22(26)34-16)17(11)15-7-31-21(25)33-15/h1-4,7-8,11-12,17-18,27-28H,5-6H2,(H,29,35)(H,30,36)(H3,25,31,33)(H3,26,32,34)/t11-,12-,17-,18-/m1/s1
IUPAC	N-[[(1R,2S,3S,4R)-2,3-bis(2-amino-1H-imidazol-5-yl)-4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide
Molecular Weight	618.05
Pubchem Id	157394
Chembl Id	CHEMBL307456

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
P25929	BXGT009078	Neuropeptide Y receptor type 1	reviewed	G-protein coupled receptor	NPY1R	Activity	'='	95	%
P25101	BXGT009018	Endothelin-1 receptor	reviewed	G-protein coupled receptor	EDNRA	Activity	'='	80	%
P25101	BXGT009018	Endothelin-1 receptor	reviewed	G-protein coupled receptor	EDNRA	Activity	'='	100	%
P25929	BXGT009078	Neuropeptide Y receptor type 1	reviewed	G-protein coupled receptor	NPY1R	Activity	'='	12	%

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF01598	Bryopsis pennata	Bryopsis pennata	Others

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}