Tan Lab | DSigDB

Gene Set: D4 : CTD - Dihydroergotamine

Collection

D4 : CTD

Chemical Name

Dihydroergotamine ( From PubChem : DIHYDROERGOTAMINE )

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

Molecular Weight	Hydrogen Bond Donor Count	Hydrogen Bond Acceptor Count	cLogP	Lipinski Rule
583.677 g/mol	3	9	2.2857	False(3/4)

Structure

InChI

InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1

InChIKey

LUZRJRNZXALNLM-JGRZULCMSA-N

Links

Gene (12 / 20)

⊖ Less

Source	Type	Unit	Value	Gene	PMID	Other
CTD	decreases(reaction)			CYP1A1		D004087
CTD	increases(activity)			CYP1A1		D004087
CTD	decreases(activity)			CYP2C9		D004087
CTD	decreases(activity)			CYP2D6		D004087
CTD	decreases(activity)			CYP3A4		D004087
PubChem	Ratio Potency (uM)	uM	9.521	AR	-	GI(Protien) :
PubChem	Potency	uM	0.082	DRD1	-	GI(Protien) :
PubChem	Potency	uM	8.912	DRD1	-	GI(Protien) :
PubChem	None	uM		HTR1B		GI(Protien) :
PubChem	None	uM		HTR1B		GI(Protien) :
PubChem	None	uM		HTR1D		GI(Protien) :
PubChem	None	uM		HTR1D		GI(Protien) :
PubChem	None	uM		HTR1D		GI(Protien) :
PubChem	None	uM		HTR1E		GI(Protien) :
PubChem	None	uM		HTR1F		GI(Protien) :
PubChem	None	uM		HTR1F		GI(Protien) :
PubChem	None	uM		HTR7		GI(Protien) :
ChEMBL	Potency	nM	8912.500	DRD1	-	Target : CHEMBL2056
ChEMBL	Potency	nM	3981.100	MAPT	-	Target : CHEMBL1293224
ChEMBL	Potency	nM	3162.300	MAPT	-	Target : CHEMBL1293224

Download gene sets

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