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Inhibitor Report for: CHEMBL3133032

CHEMBL3133032	Type	Boron compound
	Other_Name	SCHEMBL12266301
		BDBM50496627
		Compound 4
	Chemical_Nomenclature	2-[[4-[[4-[2-(dimethylamino)ethoxy-phenylboranyl]phenyl]methoxymethyl]phenyl]-phenylboranyl]oxy-N,N-dimethylethanamine
	Formula	C34H42B2N2O3
	MW	548.3
	Paper	Zimmermann_2013_Chembiochem_14_115
		Davda_2014_Medchemcomm_5_268
	Comment	Bis-boronic acid inhibitor of APT enzymes: APT1 Ki=0.99+/-0.13 microM; APT2 Ki=0.73+/-0.20 microM
	Gene_locus	human-LYPLA1
		human-LYPLA2
	CID	16742753
	Family	LYsophospholipase_carboxylesterase
	InChIKey	DTCLGBKBZSVSLS-UHFFFAOYSA-N
	CanonicalSMILES	B(C1=CC=CC=C1)(C2=CC=C(C=C2)COCC3=CC=C(C=C3)B(C4=CC=CC=C4)OCCN(C)C)OCCN(C)C
	InChI	InChI=1S/C34H42B2N2O3/c1-37(2)23-25-40-35(31-11-7-5-8-12-31)33-19-15-29(16-20-33)27-39-28-30-17-21-34(22-18-30)36(41-26-24-38(3)4)32-13-9-6-10-14-32/h5-22H,23-28H2,1-4H3