UCSF

ZINC66103171

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 38 No

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) 3.63 6.76 -17.38 3 8 0 109 526.515 5

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 3 0.31 Binding ≤ 10μM
JAK1-1-E Tyrosine-protein Kinase JAK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1017 0.22 Binding ≤ 10μM
JAK2-1-E Tyrosine-protein Kinase JAK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2550 0.21 Binding ≤ 10μM
JAK3-1-E Tyrosine-protein Kinase JAK3 (cluster #1 Of 2), Eukaryotic Eukaryotes 1294 0.22 Binding ≤ 10μM
KPCA-1-E Protein Kinase C Alpha (cluster #1 Of 6), Eukaryotic Eukaryotes 13 0.29 Binding ≤ 10μM
KPCT-1-E Protein Kinase C Theta (cluster #1 Of 3), Eukaryotic Eukaryotes 68 0.26 Binding ≤ 10μM
TYK2-1-E Tyrosine-protein Kinase TYK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 8055 0.19 Binding ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 689 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 3 0.31 Binding ≤ 1μM
KPCA_HUMAN P17252 Protein Kinase C Alpha, Human 13 0.29 Binding ≤ 1μM
KPCT_HUMAN Q04759 Protein Kinase C Theta, Human 68 0.26 Binding ≤ 1μM
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 525 0.23 Binding ≤ 1μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 3 0.31 Binding ≤ 10μM
KPCA_HUMAN P17252 Protein Kinase C Alpha, Human 13 0.29 Binding ≤ 10μM
KPCT_HUMAN Q04759 Protein Kinase C Theta, Human 68 0.26 Binding ≤ 10μM
JAK1_HUMAN P23458 Tyrosine-protein Kinase JAK1, Human 1017 0.22 Binding ≤ 10μM
JAK2_HUMAN O60674 Tyrosine-protein Kinase JAK2, Human 2550 0.21 Binding ≤ 10μM
JAK3_MOUSE Q62137 Tyrosine-protein Kinase JAK3, Mouse 1294 0.22 Binding ≤ 10μM
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 525 0.23 Binding ≤ 10μM
TYK2_HUMAN P29597 Tyrosine-protein Kinase TYK2, Human 8055 0.19 Binding ≤ 10μM
Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 689 0.23 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Acetylcholine regulates insulin secretion
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
Ca2+ pathway
Calmodulin induced events
Constitutive PI3K/AKT Signaling in Cancer
CRMPs in Sema3A signaling
Degradation of beta-catenin by the destruction complex
Depolymerisation of the Nuclear Lamina
disassembly of the destruction complex and recruitment of AXIN to the membrane
Disinhibition of SNARE formation
Downstream TCR signaling
Effects of PIP2 hydrolysis
EGFR Transactivation by Gastrin
Factors involved in megakaryocyte development and platelet production
FCERI mediated NF-kB activation
G alpha (z) signalling events
Growth hormone receptor signaling
HuR stabilizes mRNA
Inactivation, recovery and regulation of the phototransduction cascade
Interferon alpha/beta signaling
Interferon gamma signaling
Interleukin receptor SHC signaling
Interleukin-2 signaling
Interleukin-3, 5 and GM-CSF signaling
Interleukin-6 signaling
Interleukin-7 signaling
ISG15 antiviral mechanism
misspliced GSK3beta mutants stabilize beta-catenin
Netrin-1 signaling
Prolactin receptor signaling
Regulation of HSF1-mediated heat shock response
Regulation of IFNA signaling
Regulation of IFNG signaling
Regulation of KIT signaling
Response to elevated platelet cytosolic Ca2+
RMTs methylate histone arginines
S33 mutants of beta-catenin aren't phosphorylated
S37 mutants of beta-catenin aren't phosphorylated
S45 mutants of beta-catenin aren't phosphorylated
Signaling by Leptin
Signaling by SCF-KIT
Syndecan interactions
T41 mutants of beta-catenin aren't phosphorylated
Trafficking of GluR2-containing AMPA receptors
truncations of AMER1 destabilize the destruction complex
VEGFR2 mediated cell proliferation
WNT5A-dependent internalization of FZD4

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

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