UCSF

ZINC34371722

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 24th, 2009 21 Yes

Popular Name: 4-(1-phenylbenzimidazol-2-yl)-1,2,5-oxadiazol-3-amine 4-(1-phenylbenzimidazol-2-yl)-1,…

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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) 2.83 7.64 -9.02 2 6 0 83 277.287 2 ↓
Lo Low (pH 4.5-6) 2.83 7.53 -29.6 3 6 1 84 278.295 2 ↓

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 620 0.41 Binding ≤ 10μM
KAPCA-1-E CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 1300 0.39 Binding ≤ 10μM
KS6B1-1-E Ribosomal Protein S6 Kinase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 110 0.46 Binding ≤ 10μM
ROCK1-1-E Rho-associated Protein Kinase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 590 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 620 0.41 Binding ≤ 1μM
ROCK1_HUMAN Q13464 Rho-associated Protein Kinase 1, Human 590 0.42 Binding ≤ 1μM
KS6B1_HUMAN P23443 Ribosomal Protein S6 Kinase 1, Human 110 0.46 Binding ≤ 1μM
KAPCA_HUMAN P17612 CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Human 1300 0.39 Binding ≤ 10μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 620 0.41 Binding ≤ 10μM
ROCK1_HUMAN Q13464 Rho-associated Protein Kinase 1, Human 590 0.42 Binding ≤ 10μM
KS6B1_HUMAN P23443 Ribosomal Protein S6 Kinase 1, Human 110 0.46 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
AKT phosphorylates targets in the cytosol
APC truncation mutants have impaired AXIN binding
Apoptotic cleavage of cellular proteins
AXIN missense mutants destabilize the destruction complex
Beta-catenin phosphorylation cascade
Constitutive PI3K/AKT Signaling in Cancer
CREB phosphorylation through the activation of Adenylate Cyclase
CRMPs in Sema3A signaling
DARPP-32 events
Degradation of beta-catenin by the destruction complex
disassembly of the destruction complex and recruitment of AXIN to the membrane
EPHA-mediated growth cone collapse
EPHB-mediated forward signaling
Factors involved in megakaryocyte development and platelet production
G alpha (12/13) signalling events
Glucagon-like Peptide-1 (GLP1) regulates insulin secretion
Gluconeogenesis
Hormone-sensitive lipase (HSL)-mediated triacylglycerol hydrolysis
Interleukin-3, 5 and GM-CSF signaling
Loss of Nlp from mitotic centrosomes
Loss of proteins required for interphase microtubule organization from the ce
misspliced GSK3beta mutants stabilize beta-catenin
PKA activation
PKA activation in glucagon signalling
PKA-mediated phosphorylation of CREB
PKA-mediated phosphorylation of key metabolic factors
Rap1 signalling
Recruitment of mitotic centrosome proteins and complexes
Regulation of HSF1-mediated heat shock response
Regulation of insulin secretion
Regulation of PLK1 Activity at G2/M Transition
S33 mutants of beta-catenin aren't phosphorylated
S37 mutants of beta-catenin aren't phosphorylated
S45 mutants of beta-catenin aren't phosphorylated
S6K1 signalling
S6K1-mediated signalling
Sema4D induced cell migration and growth-cone collapse
T41 mutants of beta-catenin aren't phosphorylated
truncations of AMER1 destabilize the destruction complex
Vasopressin regulates renal water homeostasis via Aquaporins
VEGFA-VEGFR2 Pathway

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

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