Fragment-197
Not inhibitor of Notum. Compound 18 Fragment 197 IC50 63+/-12 microM
General
Type : Fragment inhibitor of Notum,Pyridine,Benzoate
Chemical_Nomenclature : 5-amino-2-(pyridin-3-ylmethylamino)benzoic acid
Canonical SMILES : C1=CC(=CN=C1)CNC2=C(C=C(C=C2)N)C(=O)O
InChI : InChI=1S\/C13H13N3O2\/c14-10-3-4-12(11(6-10)13(17)18)16-8-9-2-1-5-15-7-9\/h1-7,16H,8,14H2,(H,17,18)
InChIKey : QEGXPJYAQLFLGN-UHFFFAOYSA-N
Other name(s) : Fragment 197,Compound 18,T2E,5-Amino-2-[(pyridin-3-ylmethyl)-amino]-benzoic acid,5-azanyl-2-(pyridin-3-ylmethylamino)benzoic acid,5-Amino-2-((pyridin-3-ylmethyl)amino)benzoic acid,Cambridge id 6350694,Oprea1_010789,Oprea1_432788,ZINC319716
MW : 243.26
Formula : C13H13N3O2
CAS_number : 425662-35-7
PubChem : 808768
UniChem : QEGXPJYAQLFLGN-UHFFFAOYSA-N
IUPHAR :
Wikipedia :
Target
Families : Fragment-197 ligand of proteins in family: Pectinacetylesterase-Notum
Stucture : 7B8N Structure of the human Wnt deacylase Notum in complex with fragment 197
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 |