acompound

Showing entry for L-754394

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0050382
Compound Name	L-754394
Structure
Formula	C38H47N5O5
InchiKey	UBUFVRJUGFJQSI-PPJSLLJVSA-N
SMILES	O[C@@H](C[C@H](C(=N[C@@H]1[C@H](O)Cc2c1cccc2)O)Cc1ccccc1)CN1CCN(C[C@H]1C(=NC(C)(C)C)O)Cc1cnc2c(c1)cco2
Inchi	InChI=1S/C38H47N5O5/c1-38(2,3)41-36(47)32-24-42(22-26-18-28-13-16-48-37(28)39-21-26)14-15-43(32)23-30(44)19-29(17-25-9-5-4-6-10-25)35(46)40-34-31-12-8-7-11-27(31)20-33(34)45/h4-13,16,18,21,29-30,32-34,44-45H,14-15,17,19-20,22-24H2,1-3H3,(H,40,46)(H,41,47)
IUPAC	(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(furo[2,3-b]pyridin-5-ylmethyl)piperazine-2-carboxamide
Molecular Weight	653.36
Pubchem Id	5481990
Chembl Id	CHEMBL2062137

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

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	BXGT006812	Cytochrome P450 3A4	reviewed	Enzyme	CYP3A4	7500	-	-	-
reviewed	BXGT007595	Cytochrome P450 2D6	reviewed		CYP2D6	32000	-	-	-

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
P08684	BXGT006812	Cytochrome P450 3A4	reviewed	Enzyme	CYP3A4	Kinact	'='	1	min-1
P08684	BXGT006812	Cytochrome P450 3A4	reviewed	Enzyme	CYP3A4	Partition ratio	'='	1	-
P10635	BXGT007595	Cytochrome P450 2D6	reviewed	-	CYP2D6	Kinact	'='	0	min-1
Q72874	BXGT016711	Pol polyprotein	unreviewed	-	pol	IC95	'='	6	nM
P10635	BXGT007595	Cytochrome P450 2D6	reviewed	-	CYP2D6	Ki	'='	32000	nM
P08684	BXGT006812	Cytochrome P450 3A4	reviewed	Enzyme	CYP3A4	mechanism based inhibition	-	-	-
Q72874	BXGT016711	Pol polyprotein	unreviewed	-	pol	IC50	'='	0	nM
P08684	BXGT006812	Cytochrome P450 3A4	reviewed	Enzyme	CYP3A4	Ki	'='	7500	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF03130	Panax quinquefolius	Panax quinquefolius	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}