acompound

Showing entry for R 82913

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0045255
Compound Name	R 82913
Structure
Formula	C16H20ClN3S
InchiKey	RCSLUNOLLUVOOG-NSHDSACASA-N
SMILES	CC(=CCN1Cc2cc(Cl)cc3c2n(C[C@@H]1C)c(n3)S)C
Inchi	InChI=1S/C16H20ClN3S/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)/t11-/m0/s1
IUPAC
Molecular Weight	321.11
Pubchem Id	3000237
Chembl Id	CHEMBL293498

Targets of Information Source

DrugBank

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
P04585	BXGT006234	Gag-Pol polyprotein	reviewed	-	gag-pol	experimental	-
P03366	BXGT006056	Gag-Pol polyprotein	reviewed	-	gag-pol	experimental	-

PDB

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
P04585	BXGT006234	Gag-Pol polyprotein	reviewed	gag-pol	-	-	-	-	-
P03366	BXGT006056	Gag-Pol polyprotein	reviewed	gag-pol	-	-	-	-	-

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
Q72547	BXGT016709	Reverse transcriptase/RNaseH	unreviewed	-	pol	IC50	'='	0	ug.mL-1
Q72874	BXGT016711	Pol polyprotein	unreviewed	-	pol	IC50	'='	39500	nM
Q72547	BXGT016709	Reverse transcriptase/RNaseH	unreviewed	-	pol	IC50	'='	34000	nM
Q72547	BXGT016709	Reverse transcriptase/RNaseH	unreviewed	-	pol	CD50	'='	93	uM
Q72547	BXGT016709	Reverse transcriptase/RNaseH	unreviewed	-	pol	Concentration	'='	0	uM
Q72547	BXGT016709	Reverse transcriptase/RNaseH	unreviewed	-	pol	Activity	'='	0	uM
Q72547	BXGT016709	Reverse transcriptase/RNaseH	unreviewed	-	pol	EC50	'='	33	nM
Q72547	BXGT016709	Reverse transcriptase/RNaseH	unreviewed	-	pol	Activity	-	-	-
Q72547	BXGT016709	Reverse transcriptase/RNaseH	unreviewed	-	pol	EC50	'='	60	nM
Q72547	BXGT016709	Reverse transcriptase/RNaseH	unreviewed	-	pol	EC50	'='	5600	nM
Q72547	BXGT016709	Reverse transcriptase/RNaseH	unreviewed	-	pol	Activity	'='	0	uM
Q72547	BXGT016709	Reverse transcriptase/RNaseH	unreviewed	-	pol	IC50	'='	700	nM
Q72547	BXGT016709	Reverse transcriptase/RNaseH	unreviewed	-	pol	Inhibition	'='	50	%
Q72547	BXGT016709	Reverse transcriptase/RNaseH	unreviewed	-	pol	IC50	'='	200	nM
Q72547	BXGT016709	Reverse transcriptase/RNaseH	unreviewed	-	pol	ED50	'='	0	uM
Q72874	BXGT016711	Pol polyprotein	unreviewed	-	pol	IC50	'='	311	nM
Q72874	BXGT016711	Pol polyprotein	unreviewed	-	pol	IC50	'='	7320	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF04541	Calophyllum inophyllum	Calophyllum inophyllum	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}