UCSF

ZINC40845980

Substance Information

In ZINC since Heavy atoms Benign functionality
April 12th, 2010 23 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) 2.68 6.37 -15.79 2 4 0 54 304.349 3

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AURKB-1-E Serine/threonine-protein Kinase Aurora-B (cluster #1 Of 2), Eukaryotic Eukaryotes 4900 0.32 Binding ≤ 10μM
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 9900 0.30 Binding ≤ 10μM
NUAK1-1-E NUAK Family SNF1-like Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.35 Binding ≤ 10μM
VGFR3-1-E Vascular Endothelial Growth Factor Receptor 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 8700 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NUAK1_HUMAN O60285 NUAK Family SNF1-like Kinase 1, Human 2000 0.35 Binding ≤ 10μM
AURKB_HUMAN Q96GD4 Serine/threonine-protein Kinase Aurora-B, Human 4900 0.32 Binding ≤ 10μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 9900 0.30 Binding ≤ 10μM
VGFR3_HUMAN P35916 Vascular Endothelial Growth Factor Receptor 3, Human 8700 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins
Mitotic Prometaphase
Resolution of Sister Chromatid Cohesion
Separation of Sister Chromatids
VEGF binds to VEGFR leading to receptor dimerization

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