acompound

Showing entry for ISOTRILOBINE

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0043811
Compound Name	ISOTRILOBINE
Structure
Formula	C36H36N2O5
InchiKey	IGGMWDYWFSLMOW-SVBPBHIXSA-N
SMILES	COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1N(C)CCc3c1c1Oc4c5[C@H](C2)N(C)CCc5ccc4Oc1c(c3)OC
Inchi	InChI=1S/C36H36N2O5/c1-37-15-13-23-8-12-29-34-32(23)27(37)18-22-7-11-28(39-3)30(19-22)41-25-9-5-21(6-10-25)17-26-33-24(14-16-38(26)2)20-31(40-4)35(42-29)36(33)43-34/h5-12,19-20,26-27H,13-18H2,1-4H3/t26-,27-/m0/s1
IUPAC
Molecular Weight	576.26
Pubchem Id	44143978
Chembl Id	CHEMBL503363

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	BXGT011358	Ubiquitin-conjugating enzyme E2 N	reviewed		UBE2N	-	15951	-	-
reviewed	BXGT011358	Ubiquitin-conjugating enzyme E2 N	reviewed		UBE2N	-	12183	-	-
reviewed	BXGT012931	Bcl-2-related protein A1	reviewed		Bcl2a1	-	>20000	-	-

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
P83916	BXGT012025	Chromobox protein homolog 1	reviewed	Epigenetic regulator	CBX1	Potency	-	28183	nM
O75164	BXGT005104	Lysine-specific demethylase 4A	reviewed	-	KDM4A	Potency	-	19952	nM
Q9UNA4	BXGT021785	DNA polymerase iota	reviewed	-	POLI	Potency	-	100000	nM
P61088	BXGT011358	Ubiquitin-conjugating enzyme E2 N	reviewed	-	UBE2N	IC50	'='	15951	nM
Q07440	BXGT012931	Bcl-2-related protein A1	reviewed	-	Bcl2a1	IC50	'>'	20000	nM
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	5173	nM
Q14191	BXGT013452	Werner syndrome ATP-dependent helicase	reviewed	Enzyme	WRN	Potency	-	39810	nM
P39748	BXGT010134	Flap endonuclease 1	reviewed	Enzyme	FEN1	Potency	-	10000	nM
Q99700	BXGT019949	Ataxin-2	reviewed	Nucleic acid binding	ATXN2	Potency	-	2818	nM
O75496	BXGT005132	Geminin	reviewed	-	GMNN	Potency	-	16360	nM
O75496	BXGT005132	Geminin	reviewed	-	GMNN	Potency	-	8199	nM
Q96QE3	BXGT019718	ATPase family AAA domain-containing protein 5	reviewed	-	ATAD5	Potency	-	20587	nM
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	5804	nM
P61088	BXGT011358	Ubiquitin-conjugating enzyme E2 N	reviewed	-	UBE2N	IC50	'='	12183	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF04490	Stephania hernandifolia	Stephania hernandifolia	Medicinal Plant
BXGF05790	Glycyrrhiza uralensis	Glycyrrhiza uralensis	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}