acompound

Showing entry for [(1R,3S,4S)-4,7,7-Trimethyl-3-Bicyclo[2.2.1]Heptanyl] 2-Thiocyanatoacetate

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0053161
Compound Name	[(1R,3S,4S)-4,7,7-Trimethyl-3-Bicyclo[2.2.1]Heptanyl] 2-Thiocyanatoacetate
Structure
Formula	C13H19NO2S
InchiKey	IXEVGHXRXDBAOB-GBIKHYSHSA-N
SMILES	N#CSCC(=O)O[C@H]1C[C@@H]2C([C@]1(C)CC2)(C)C
Inchi	InChI=1S/C13H19NO2S/c1-12(2)9-4-5-13(12,3)10(6-9)16-11(15)7-17-8-14/h9-10H,4-7H2,1-3H3/t9-,10+,13-/m1/s1
IUPAC	[(1R,3S,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate
Molecular Weight	253.11
Pubchem Id	220601
Chembl Id	CHEMBL1321590

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
P10635	BXGT007595	Cytochrome P450 2D6	reviewed	-	CYP2D6	AC50	-	-	-
P33261	BXGT009707	Cytochrome P450 2C19	reviewed	-	CYP2C19	AC50	-	-	-
P05177	BXGT006336	Cytochrome P450 1A2	reviewed	Enzyme	CYP1A2	AC50	-	-	-
P02545	BXGT005889	Prelamin-A/C	reviewed	-	LMNA	Potency	'='	6309	nM
P11712	BXGT007738	Cytochrome P450 2C9	reviewed	-	CYP2C9	AC50	-	-	-
P00352	BXGT005510	Retinal dehydrogenase 1	reviewed	Enzyme	ALDH1A1	Potency	'='	1778	nM
P11473	BXGT007709	Vitamin D3 receptor	reviewed	Nuclear receptor	VDR	Potency	-	50118	nM
P08684	BXGT006812	Cytochrome P450 3A4	reviewed	Enzyme	CYP3A4	AC50	-	-	-

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00090	Star anise	Illicium verum	Herbs and Spices

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}