Tan Lab | DSigDB

Gene Set: D1 - Approved - NELFINAVIR MESYLATE

Collection

D1 : Approved

Chemical Name

NELFINAVIR MESYLATE

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

Molecular Weight	Hydrogen Bond Donor Count	Hydrogen Bond Acceptor Count	cLogP	Lipinski Rule
663.888 g/mol	5	11	6.0521	False(1/4)

Structure

InChI

InChI=1S/C32H45N3O4S.CH4O3S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4;1-5(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39);1H3,(H,2,3,4)/t22?,23?,26-,27-,29+;/m0./s1

InChIKey

NQHXCOAXSHGTIA-ATRPQTQYSA-N

Links

Gene (11 / 23)

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Source	Type	Unit	Value	Gene	PMID	Other
PubChem	Ratio Potency (uM)	uM	6.006	AR	-	GI(Protien) :
PubChem	Potency	uM	6.739	AR	-	GI(Protien) :
PubChem	Potency	uM	10.682	AR	-	GI(Protien) :
PubChem	Potency	uM	26.603	AR	-	GI(Protien) :
PubChem	Potency	uM	29.830	AR	-	GI(Protien) :
PubChem	Ratio Potency (uM)	uM	60.064	AR	-	GI(Protien) :
PubChem	Potency	uM	11.220	ATXN2	-	GI(Protien) :
PubChem	Potency	uM	23.695	CYP19A1	-	GI(Protien) :
PubChem	Potency	uM	26.603	CYP19A1	-	GI(Protien) :
PubChem	Potency	uM	1.585	CYP3A4	-	GI(Protien) :
PubChem	Ratio Potency (uM)	uM	9.520	ESR1	-	GI(Protien) :
PubChem	Potency	uM	10.681	ESR1	-	GI(Protien) :
PubChem	Ratio Potency (uM)	uM	47.711	HSPB1	-	GI(Protien) :
PubChem	Potency	uM	26.603	NFE2L2	-	GI(Protien) :
PubChem	Potency	uM	10.681	NR3C1	-	GI(Protien) :
PubChem	Ratio Potency (uM)	uM	53.532	NR3C1	-	GI(Protien) :
PubChem	Potency	uM	26.601	PPARG	-	GI(Protien) :
PubChem		uM		PPP1CA	-	GI(Protien) :
PubChem	Potency	uM	8.413	RORC	-	GI(Protien) :
ChEMBL	Potency	nM	11220.200	ATXN2	-	Target : CHEMBL1795085
ChEMBL	Potency	nM	1584.900	CYP3A4	-	Target : CHEMBL340
ChEMBL	Potency	nM	26603.200	NFE2L2	-	Target : CHEMBL1075094
ChEMBL	Potency	nM	8412.700	RORC	-	Target : CHEMBL1741186

Download gene sets

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