UCSF

ZINC23359489

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 30th, 2008 34 Yes

Popular Name: N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(6-methylaminopyrimidin-4-yl)oxy-1,3-benzoxa N-[4-chloro-3-[(4-methylpiperazi…

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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) 4.27 6.37 -45.66 3 9 1 93 480.98 7 ↓
Mid Mid (pH 6-8) 4.27 6.23 -44.39 3 9 1 93 480.98 7 ↓
Mid Mid (pH 6-8) 4.27 3.9 -11.71 2 9 0 92 479.972 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 289 0.27 Functional ≤ 10μM
Z81057-1-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other Other 289 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81057 Z81057 HUVEC (Umbilical Vein Endothelial Cells) 289 0.27 Functional ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 20 0.32 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
EPHA-mediated growth cone collapse
Integrin cell surface interactions
Neurophilin interactions with VEGF and VEGFR
VEGF binds to VEGFR leading to receptor dimerization
VEGFA-VEGFR2 Pathway
VEGFR2 mediated cell proliferation

Rings

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

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