UCSF

ZINC40430195

Substance Information

In ZINC since Heavy atoms Benign functionality
April 7th, 2010 37 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) 5.23 13.39 -50.31 4 6 1 78 495.647 7

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TGFR1-1-E TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic Eukaryotes 708 0.23 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1230 0.22 Binding ≤ 10μM
Z81057-1-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other Other 1070 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 318 0.25 Binding ≤ 1μM
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 318 0.25 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 1230 0.22 Binding ≤ 10μM
Z81057 Z81057 HUVEC (Umbilical Vein Endothelial Cells) 1070 0.23 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Downregulation of TGF-beta receptor signaling
EPHA-mediated growth cone collapse
Integrin cell surface interactions
Neurophilin interactions with VEGF and VEGFR
SMAD2/3 MH2 Domain Mutants in Cancer
SMAD2/3 Phosphorylation Motif Mutants in Cancer
TGF-beta receptor signaling activates SMADs
TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition)
TGFBR1 KD Mutants in Cancer
TGFBR1 LBD Mutants in Cancer
TGFBR2 Kinase Domain Mutants in Cancer
VEGF binds to VEGFR leading to receptor dimerization
VEGFA-VEGFR2 Pathway
VEGFR2 mediated cell proliferation

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