Fragment-646
Not inhibitor of Notum. Compound 32 Fragment 646 IC50 ca. 1000 microM
General
Type : Fragment inhibitor of Notum,Benzodioxo
Chemical_Nomenclature : N-(1,3-benzodioxol-5-ylmethyl)-1-[(2R)-oxolan-2-yl]methanamine
Canonical SMILES : C1CC(OC1)CNCC2=CC3=C(C=C2)OCO3
InChI : InChI=1S\/C13H17NO3\/c1-2-11(15-5-1)8-14-7-10-3-4-12-13(6-10)17-9-16-12\/h3-4,6,11,14H,1-2,5,7-9H2\/t11-\/m1\/s1
InChIKey : GSKKKMLEVJZIAD-LLVKDONJSA-N
Other name(s) : Fragment 646,LO5,1-(1,3-benzodioxol-5-yl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]methanamine,ZINC299710
MW : 235.28
Formula : C13H17NO3
CAS_number :
PubChem : 795891
UniChem : GSKKKMLEVJZIAD-LLVKDONJSA-N
IUPHAR :
Wikipedia :
Target
Families : Fragment-646 ligand of proteins in family: Pectinacetylesterase-Notum
Stucture : 7BAC Structure of the human Wnt deacylase Notum in complex with fragment 646
Protein : human-NOTUM
References (1)
| Title : Structural Analysis and Development of Notum Fragment Screening Hits - Zhao_2022_ACS.Chem.Neurosci_13_2060 |
| Author(s) : Zhao Y , Mahy W , Willis NJ , Woodward HL , Steadman D , Bayle ED , Atkinson BN , Sipthorp J , Vecchia L , Ruza RR , Harlos K , Jeganathan F , Constantinou S , Costa A , Kjaer S , Bictash M , Salinas PC , Whiting P , Vincent JP , Fish PV , Jones EY |
| Ref : ACS Chem Neurosci , 13 :2060 , 2022 |
| Abstract : Zhao_2022_ACS.Chem.Neurosci_13_2060 |
| ESTHER : Zhao_2022_ACS.Chem.Neurosci_13_2060 |
| PubMedSearch : Zhao_2022_ACS.Chem.Neurosci_13_2060 |
| PubMedID: 35731924 |
| Gene_locus related to this paper: human-NOTUM |