UCSF

ZINC13684260

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 29 Yes

Popular Name: (2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methyl-pyrrolo[5,1-f][1,2,4]triazin-6-yl]oxy-3-me (2R)-1-[4-[(4-fluoro-2-methyl-1H…

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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) 2.68 5.02 -17.12 2 8 0 94 400.41 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 42 0.36 Binding ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 1000 0.29 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 42 0.36 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 42 0.36 Binding ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 1000 0.29 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Aflatoxin activation and detoxification
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
Xenobiotics

Rings

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