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Inhibitor Report for: Fragment-277

Not inhibitor of Notum. Compound 23 Fragment 277 IC50 600+/-59 microM. CID:6926352 is the piperazinium ion and CID:2742044 is the piperazinyl


General
Type Fragment inhibitor of Notum, Piperazine, Cyanide
Chemical_Nomenclature 2-[4-(3-chlorophenyl)piperazin-1-yl]acetonitrile
Canonical SMILES C1CN(CCN1CC#N)C2=CC(=CC=C2)Cl C1CN(CC[NH+]1CC#N)C2=CC(=CC=C2)Cl
InChI InChI=1S/C12H14ClN3/c13-11-2-1-3-12(10-11)16-8-6-15(5-4-14)7-9-16/h1-3,10H,5-9H2 InChI=1S/C12H14ClN3/c13-11-2-1-3-12(10-11)16-8-6-15(5-4-14)7-9-16/h1-3,10H,5-9H2/p+1
InChIKey BIGOTGAMVFQWPQ-UHFFFAOYSA-N BIGOTGAMVFQWPQ-UHFFFAOYSA-O
Other name(s) Fragment 277 ; compound 23 ; A6Z ; 2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanenitrile ; 2-[4-(3-chlorophenyl)piperazin-1-yl]acetonitrile ; ZINC19518213 ; Maybridge3_007013
________________________________________________________________________________________________
MW|236.72
Formula|C12H15ClN3+
CAS_number|25178-91-0
PubChem|6926352, 2742044
UniChem|BIGOTGAMVFQWPQ-UHFFFAOYSA-N, BIGOTGAMVFQWPQ-UHFFFAOYSA-O
IUPHAR|
Wikipedia|

Target
Families | Fragment-277 ligand of proteins in family: Pectinacetylesterase-Notum
Stucture | 1 structure: 7B8Z: Structure of the human Wnt deacylase Notum in complex with fragment 277
Protein | human-NOTUM

References:
Search PubMed for references concerning: Fragment-277
    Title: Structural Analysis and Development of Notum Fragment Screening Hits
    Zhao Y, Mahy W, Willis NJ, Woodward HL, Steadman D, Bayle ED, Atkinson BN, Sipthorp J, Vecchia L and Jones EY <11 more author(s)>
    Ref: ACS Chem Neurosci, 13:2060, 2022 : PubMed