UCSF

ZINC14946144

Substance Information

In ZINC since Heavy atoms Benign functionality
July 18th, 2008 21 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) 1.68 5.51 -15.15 1 6 0 81 280.287 3
Lo Low (pH 4.5-6) 1.68 5.8 -53.76 2 6 1 82 281.295 3

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 440 0.42 Binding ≤ 10μM
GSK3B-1-E Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic Eukaryotes 5 0.55 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 3240 0.37 Binding ≤ 10μM
Z81135-4-O L6 (Skeletal Muscle Myoblast Cells) (cluster #4 Of 4), Other Other 740 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 440 0.42 Binding ≤ 1μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 5 0.55 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 440 0.42 Binding ≤ 10μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 5 0.55 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 3240 0.37 Binding ≤ 10μM
VGFR2_MOUSE P35918 Vascular Endothelial Growth Factor Receptor 2, Mouse 3240 0.37 Binding ≤ 10μM
Z81135 Z81135 L6 (Skeletal Muscle Myoblast Cells) 740 0.41 Functional ≤ 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
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
EPHA-mediated growth cone collapse
Factors involved in megakaryocyte development and platelet production
G0 and Early G1
G2 Phase
Integrin cell surface interactions
Meiotic recombination
misspliced GSK3beta mutants stabilize beta-catenin
Neurophilin interactions with VEGF and VEGFR
Orc1 removal from chromatin
p53-Dependent G1 DNA Damage Response
Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2
Regulation of APC/C activators between G1/S and early anaphase
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
SCF(Skp2)-mediated degradation of p27/p21
Senescence-Associated Secretory Phenotype (SASP)
T41 mutants of beta-catenin aren't phosphorylated
truncations of AMER1 destabilize the destruction complex
VEGF binds to VEGFR leading to receptor dimerization
VEGFA-VEGFR2 Pathway
VEGFR2 mediated cell proliferation

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

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