UCSF

ZINC00096688

Annotations

Vendors

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) 1.38 5.46 -8.05 0 3 0 39 187.198 2

Vendor Notes

Note Type Comments Provided By
BP 177 / 20 TCI
melting_point 65 - 67 KeyOrganics
Melting_Point 67-70? Alfa-Aesar
Melting_Point 67-70° Alfa-Aesar
MP 69-70° Fluorochem
MP 70 TCI
MP 70 - 72 Enamine Building Blocks
MP 70...72 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 99% Fluorochem
Warnings Corrosive Matrix Scientific
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GSK3A-2-E Glycogen Synthase Kinase-3 Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 1000 0.60 Binding ≤ 10μM
GSK3B-3-E Glycogen Synthase Kinase-3 Beta (cluster #3 Of 7), Eukaryotic Eukaryotes 1000 0.60 Binding ≤ 10μM
MGLL-2-E Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic Eukaryotes 5140 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GSK3A_HUMAN P49840 Glycogen Synthase Kinase-3 Alpha, Human 1000 0.60 Binding ≤ 1μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 1000 0.60 Binding ≤ 1μM
GSK3A_HUMAN P49840 Glycogen Synthase Kinase-3 Alpha, Human 1000 0.60 Binding ≤ 10μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 1000 0.60 Binding ≤ 10μM
MGLL_HUMAN Q99685 Monoglyceride Lipase, Human 5140 0.53 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Acyl chain remodeling of DAG and TAG
AKT phosphorylates targets in the cytosol
APC truncation mutants have impaired AXIN binding
Arachidonate production from DAG
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
Hormone-sensitive lipase (HSL)-mediated triacylglycerol hydrolysis
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
XBP1(S) activates chaperone genes

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