UCSF

ZINC40953870

Substance Information

In ZINC since Heavy atoms Benign functionality
April 14th, 2010 27 Yes

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) 3.51 8.26 -15.52 2 6 0 75 377.37 4

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 3100 0.29 Binding ≤ 10μM
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2300 0.29 Binding ≤ 10μM
GSK3B-1-E Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic Eukaryotes 230 0.34 Binding ≤ 10μM
IRAK4-1-E Interleukin-1 Receptor-associated Kinase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 2300 0.29 Binding ≤ 10μM
JAK2-1-E Tyrosine-protein Kinase JAK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2400 0.29 Binding ≤ 10μM
JAK3-1-E Tyrosine-protein Kinase JAK3 (cluster #1 Of 2), Eukaryotic Eukaryotes 2300 0.29 Binding ≤ 10μM
KPCT-1-E Protein Kinase C Theta (cluster #1 Of 3), Eukaryotic Eukaryotes 1800 0.30 Binding ≤ 10μM
PIM1-1-E Serine/threonine-protein Kinase PIM1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 230 0.34 Binding ≤ 1μM
PIM1_HUMAN P11309 Serine/threonine-protein Kinase PIM1, Human 5 0.43 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 3100 0.29 Binding ≤ 10μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 230 0.34 Binding ≤ 10μM
IRAK4_HUMAN Q9NWZ3 Interleukin-1 Receptor-associated Kinase 4, Human 2300 0.29 Binding ≤ 10μM
KPCT_HUMAN Q04759 Protein Kinase C Theta, Human 1800 0.30 Binding ≤ 10μM
PIM1_HUMAN P11309 Serine/threonine-protein Kinase PIM1, Human 5 0.43 Binding ≤ 10μM
JAK2_HUMAN O60674 Tyrosine-protein Kinase JAK2, Human 2400 0.29 Binding ≤ 10μM
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 2300 0.29 Binding ≤ 10μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 2300 0.29 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of ATR in response to replication stress
Activation of the pre-replicative complex
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
CDK-mediated phosphorylation and removal of Cdc6
Constitutive PI3K/AKT Signaling in Cancer
CRMPs in Sema3A signaling
Cyclin A/B1 associated events during G2/M transition
Cyclin A:Cdk2-associated events at S phase entry
Cyclin E associated events during G1/S transition
Degradation of beta-catenin by the destruction complex
disassembly of the destruction complex and recruitment of AXIN to the membrane
DNA Damage/Telomere Stress Induced Senescence
Downstream TCR signaling
Effects of PIP2 hydrolysis
Factors involved in megakaryocyte development and platelet production
FCERI mediated NF-kB activation
G alpha (z) signalling events
G0 and Early G1
G2 Phase
Growth hormone receptor signaling
Inactivation, recovery and regulation of the phototransduction cascade
Interferon gamma signaling
Interleukin receptor SHC signaling
Interleukin-1 signaling
Interleukin-2 signaling
Interleukin-3, 5 and GM-CSF signaling
Interleukin-6 signaling
Interleukin-7 signaling
Meiotic recombination
misspliced GSK3beta mutants stabilize beta-catenin
MyD88 cascade initiated on plasma membrane
MyD88 dependent cascade initiated on endosome
MyD88:Mal cascade initiated on plasma membrane
Netrin-1 signaling
Orc1 removal from chromatin
p53-Dependent G1 DNA Damage Response
Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2
Prolactin receptor signaling
Regulation of APC/C activators between G1/S and early anaphase
Regulation of HSF1-mediated heat shock response
Regulation of IFNG signaling
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
SCF(Skp2)-mediated degradation of p27/p21
Senescence-Associated Secretory Phenotype (SASP)
Signaling by Leptin
Signaling by SCF-KIT
T41 mutants of beta-catenin aren't phosphorylated
TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation
TRAF6 mediated IRF7 activation in TLR7/8 or 9 signaling
truncations of AMER1 destabilize the destruction complex

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

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