UCSF

ZINC13673668

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 34 Yes

Popular Name: 3-[4-[4-amino-6-(4-pyridylmethyl)thieno[5,4-d]pyrimidin-5-yl]phenyl]-1-(m-tolyl)urea 3-[4-[4-amino-6-(4-pyridylmethyl…

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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) 5.17 11.09 -16.27 4 7 0 106 466.57 5 ↓
Lo Low (pH 4.5-6) 5.17 11.37 -38.2 5 7 1 107 467.578 5 ↓
Lo Low (pH 4.5-6) 5.17 7.73 -34.72 5 7 1 107 467.578 5 ↓
Lo Low (pH 4.5-6) 5.17 11.36 -44.72 5 7 1 107 467.578 5 ↓
Lo Low (pH 4.5-6) 5.17 11.65 -83.13 6 7 2 108 468.586 5 ↓
Lo Low (pH 4.5-6) 5.17 8.01 -81.09 6 7 2 108 468.586 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 960 0.25 Binding ≤ 10μM
TIE2-1-E Tyrosine-protein Kinase TIE-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 270 0.27 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 53 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 954.992586 0.25 Binding ≤ 1μM
TIE2_HUMAN Q02763 Tyrosine-protein Kinase TIE-2, Human 269.15348 0.27 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 52.480746 0.30 Binding ≤ 1μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 954.992586 0.25 Binding ≤ 10μM
TIE2_HUMAN Q02763 Tyrosine-protein Kinase TIE-2, Human 269.15348 0.27 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 52.480746 0.30 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Constitutive PI3K/AKT Signaling in Cancer
EPHA-mediated growth cone collapse
Integrin cell surface interactions
Neurophilin interactions with VEGF and VEGFR
PIP3 activates AKT signaling
Regulation of KIT signaling
Signaling by SCF-KIT
Tie2 Signaling
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.