Tan Lab | DSigDB

Gene Set: D4 : CTD - raubasine

Collection

D4 : CTD

Chemical Name

raubasine ( From PubChem : AJMALICINE HYDROCHLORIDE )

FDA	NPC	WHO	Indian	Australia	China	Traditional Herbal	Clinical Trail
Not	Not	Not	Not	Not	Not	Not	Not

Molecular Weight	Hydrogen Bond Donor Count	Hydrogen Bond Acceptor Count	cLogP	Lipinski Rule
388.888 g/mol	2	4	3.9187	True

Structure

InChI

InChI=1S/C21H24N2O3.ClH/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2;/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3;1H/t12-,15?,16?,19?;/m0./s1

InChIKey

YWPZOTNKHMBWPD-QRKIVRFISA-N

Links

Gene (9 / 27)

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Source	Type	Unit	Value	Gene	PMID	Other
CTD	affects(metabolic processing)			CYP2D6		C005709
CTD	decreases(reaction)			CYP2D6		C005709
CTD	decreases(activity)			CYP2D6		C005709
PubChem	None	uM		ABCB1	-	GI(Protien) :
PubChem	None	uM		DRD1	-	GI(Protien) :
PubChem	None	uM		DRD2	-	GI(Protien) :
PubChem	None	uM		PRNP	-	GI(Protien) :
PubChem	None	uM		CYP1A2	-	GI(Protien) :
PubChem	None	uM		CYP1A2	-	GI(Protien) :
PubChem	Potency	uM	10.000	CYP2C9	-	GI(Protien) :
PubChem	None	uM		CYP2C9	-	GI(Protien) :
PubChem	Potency	uM	0.002	CYP2D6	-	GI(Protien) :
PubChem	Potency	uM	0.008	CYP2D6	-	GI(Protien) :
PubChem	None	uM		CYP2D6	-	GI(Protien) :
PubChem	Potency	uM	10.000	CYP3A4	-	GI(Protien) :
PubChem	None	uM		CYP3A4	-	GI(Protien) :
ChEMBL	AC50	nM	7943.280	CYP1A2	-	Target : CHEMBL3356
ChEMBL	AC50	nM	3981.070	CYP1A2	-	Target : CHEMBL3356
ChEMBL	AC50	nM	10000.000	CYP2C9	-	Target : CHEMBL3397
ChEMBL	Potency	nM	10000.000	CYP2C9	-	Target : CHEMBL3397
ChEMBL	AC50	nM	2.000	CYP2D6	-	Target : CHEMBL289
ChEMBL	AC50	nM	7.940	CYP2D6	-	Target : CHEMBL289
ChEMBL	Potency	nM	2.000	CYP2D6	-	Target : CHEMBL289
ChEMBL	Potency	nM	7.900	CYP2D6	-	Target : CHEMBL289
ChEMBL	AC50	nM	10000.000	CYP3A4	-	Target : CHEMBL340
ChEMBL	Potency	nM	10000.000	CYP3A4	-	Target : CHEMBL340
ChEMBL	Potency	nM	12589.300	KDM4E	-	Target : CHEMBL1293226

Download gene sets

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