Tan Lab | DSigDB

Gene Set: D4 : TTD - 9H-beta-Carboline-3-carboxylic acid butyl ester

Collection

D4 : TTD

Chemical Name

9H-beta-Carboline-3-carboxylic acid butyl ester ( From PubChem : NBBCC )

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
268.31 g/mol	1	3	3.673	True

Structure

InChI

InChI=1S/C16H16N2O2/c1-2-3-8-20-16(19)14-9-12-11-6-4-5-7-13(11)18-15(12)10-17-14/h4-7,9-10,18H,2-3,8H2,1H3

InChIKey

Links

Gene (8 / 23)

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Source	Type	Unit	Value	Gene	PMID	Other
TTD	Inhibitor			GABRG2		Successful target
PubChem	None	uM		CYP1A2	-	GI(Protien) :
PubChem	None	uM		CYP1A2	-	GI(Protien) :
PubChem	Potency	uM	5.012	CYP2C19	-	GI(Protien) :
PubChem	None	uM		CYP2C19	-	GI(Protien) :
PubChem	Potency	uM	7.943	CYP2C9	-	GI(Protien) :
PubChem	None	uM		CYP2C9	-	GI(Protien) :
PubChem	Potency	uM	25.119	CYP3A4	-	GI(Protien) :
PubChem	None	uM		CYP3A4	-	GI(Protien) :
PubChem	Potency	uM	17.783	SMN2	-	GI(Protien) :
PubChem	Potency	uM	28.184	SMN2	-	GI(Protien) :
PubChem	Potency	uM	13.336	TDP1	-	GI(Protien) :
PubChem	Potency	uM	18.356	TDP1	-	GI(Protien) :
PubChem	Potency	uM	21.136	TDP1	-	GI(Protien) :
ChEMBL	AC50	nM	158.490	CYP1A2	-	Target : CHEMBL3356
ChEMBL	AC50	nM	5011.870	CYP2C19	-	Target : CHEMBL3622
ChEMBL	Potency	nM	5011.900	CYP2C19	-	Target : CHEMBL3622
ChEMBL	Potency	nM	7943.300	CYP2C9	-	Target : CHEMBL3397
ChEMBL	AC50	nM	7943.280	CYP2C9	-	Target : CHEMBL3397
ChEMBL	AC50	nM	25118.900	CYP3A4	-	Target : CHEMBL340
ChEMBL	Potency	nM	25118.900	CYP3A4	-	Target : CHEMBL340
ChEMBL	Potency	nM	28183.800	SMN1; SMN2	-	Target : CHEMBL1293232
ChEMBL	Potency	nM	17782.800	SMN1; SMN2	-	Target : CHEMBL1293232

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