Tan Lab | DSigDB

Gene Set: D4 : Boss - delta brand of methoxsalen

Collection

D4 : Boss

Chemical Name

delta brand of methoxsalen ( From PubChem : METHOXSALEN )

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

Molecular Weight	Hydrogen Bond Donor Count	Hydrogen Bond Acceptor Count	cLogP	Lipinski Rule
216.19 g/mol	0	4	2.5478	True

Structure

InChI

InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3

InChIKey

Links

Gene (13 / 26)

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Source	Type	Unit	Value	Gene	PMID	Other
BOSS	Text Mining			CD4
BOSS	Text Mining			CYGB
BOSS	Text Mining			CYP2B6
BOSS	Text Mining			CYP2C8
BOSS	Text Mining			PPIG
BOSS	Text Mining			TP53
PubChem	None	uM		ABCB1	-	GI(Protien) :
PubChem	Potency-Replicate_1	uM	0.376	AHR	-	GI(Protien) :
PubChem	AhR Potency (uM)	uM	0.486	AHR	-	GI(Protien) :
PubChem	None	uM		CYP1A2	-	GI(Protien) :
PubChem	None	uM		CYP1A2	-	GI(Protien) :
PubChem	None	uM		CYP2C19	-	GI(Protien) :
PubChem	Potency	uM	5.012	CYP2D6	-	GI(Protien) :
PubChem	None	uM		CYP2D6	-	GI(Protien) :
PubChem	Potency	uM	6.310	CYP3A4	-	GI(Protien) :
PubChem	Potency	uM	12.589	CYP3A4	-	GI(Protien) :
PubChem	None	uM		CYP3A4	-	GI(Protien) :
PubChem	Potency-Replicate_1	uM	4.394	ESR1	-	GI(Protien) :
PubChem	Potency	uM	25.119	ESR1	-	GI(Protien) :
PubChem	Ratio Potency (uM)	uM	55.291	ESR1	-	GI(Protien) :
ChEMBL	AC50	nM	15.850	CYP1A2	-	Target : CHEMBL3356
ChEMBL	AC50	nM	5011.870	CYP2D6	-	Target : CHEMBL289
ChEMBL	Potency	nM	5011.900	CYP2D6	-	Target : CHEMBL289
ChEMBL	Potency	nM	6309.600	CYP3A4	-	Target : CHEMBL340
ChEMBL	Potency	nM	12589.300	CYP3A4	-	Target : CHEMBL340
ChEMBL	AC50	nM	6309.570	CYP3A4	-	Target : CHEMBL340

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