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Inhibitor Report for: ML349

Quite specific for LYPLA2: APT2 (LYPLA2) Ki= 230 nM; APT1 (LYPLA1) Ki > 10microM


General
Type Piperazine, Sulfur Compound
Chemical_Nomenclature (5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
Canonical SMILES COC1=CC=C(C=C1)N2CCN(CC2)C(=O)C3=CC4=C(S3)C5=CC=CC=C5S(=O)(=O)C4
InChI InChI=1S/C23H22N2O4S2/c1-29-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-31(27,28)21-5-3-2-4-19(21)22(16)30-20/h2-9,14H,10-13,15H2,1H3
InChIKey YVIJPELUPZUEJX-UHFFFAOYSA-N
Other name(s) 71T ; ML 349 ; SMR000310192 ; SR-01000775306 ; 1-[(5,5-dioxido-4H-thieno[3,2-c]thiochromen-2-yl)carbonyl]-4-(4-methoxyphenyl)piperazine
________________________________________________________________________________________________
MW|454.55
Formula|C23H22N2O4S2
CAS_number|890819-86-0
PubChem|16193817
UniChem|YVIJPELUPZUEJX-UHFFFAOYSA-N
IUPHAR|
Wikipedia|

Target
Families | ML349 ligand of proteins in family: LYsophospholipse_carboxylesterase
Stucture | 1 structure: 5SYN: Cocrystal structure of the human acyl protein thioesterase 2 with an isoform-selective inhibitor, ML349
Protein | human-LYPLA2

References:
Search PubMed for references concerning: ML349

2 more
    Title: Human leukocytes differentially express endocannabinoid-glycerol lipases and hydrolyze 2-arachidonoyl-glycerol and its metabolites from the 15-lipoxygenase and cyclooxygenase pathways
    Turcotte C, Dumais E, Archambault AS, Martin C, Blanchet MR, Bissonnette E, Boulet LP, Laviolette M, Di Marzo V, Flamand N
    Ref: J Leukoc Biol, 106:1337, 2019 : PubMed

            

    Title: Molecular Mechanism for Isoform-Selective Inhibition of Acyl Protein Thioesterases 1 and 2 (APT1 and APT2)
    Won SJ, Davda D, Labby KJ, Hwang SY, Pricer R, Majmudar JD, Armacost KA, Rodriguez LA, Rodriguez CL and Martin BR <7 more author(s)>
    Ref: ACS Chemical Biology, 11:3374, 2016 : PubMed

            

    Title: Characterization of a Selective, Reversible Inhibitor of Lysophospholipase 2 (LYPLA2)
    Adibekian A, Martin BR, Chang JW, Hsu KL, Tsuboi K, Bachovchin DA, Speers AE, Brown SJ, Spicer T and Rosen H <4 more author(s)>
    Ref: Probe Report, :, 2013 : PubMed