UCSF

ZINC29042442

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 31 Yes

Popular Name: N-[3-[(2R)-2-methyl-4-(m-tolyl)piperazin-1-yl]propyl]-3-(3-pyridyl)-1,2,4-oxadiazole-5-carboxamide N-[3-[(2R)-2-methyl-4-(m-tolyl)p…

Find On: PubMed — Wikipedia — Google

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.81 6.36 -52.71 2 8 1 89 421.525 7 ↓
Mid Mid (pH 6-8) 2.81 4.07 -12.45 1 8 0 87 420.517 7 ↓
Lo Low (pH 4.5-6) 2.81 6.81 -92.22 3 8 2 90 422.533 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GSK3B-1-E Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic Eukaryotes 690 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 200 0.30 Binding ≤ 1μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 200 0.30 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
AKT phosphorylates targets in the cytosol
APC truncation mutants have impaired AXIN binding
AXIN missense mutants destabilize the destruction complex
Beta-catenin phosphorylation cascade
Constitutive PI3K/AKT Signaling in Cancer
CRMPs in Sema3A signaling
Degradation of beta-catenin by the destruction complex
disassembly of the destruction complex and recruitment of AXIN to the membrane
misspliced GSK3beta mutants stabilize beta-catenin
Regulation of HSF1-mediated heat shock response
S33 mutants of beta-catenin aren't phosphorylated
S37 mutants of beta-catenin aren't phosphorylated
S45 mutants of beta-catenin aren't phosphorylated
T41 mutants of beta-catenin aren't phosphorylated
truncations of AMER1 destabilize the destruction complex

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.