UCSF

ZINC13673636

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 28 Yes

Popular Name: 1-[4-(4-amino-6-methyl-thieno[4,5-e]pyrimidin-5-yl)phenyl]-3-(3-bromophenyl)urea 1-[4-(4-amino-6-methyl-thieno[4,…

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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) 4.84 9.07 -12.75 4 6 0 93 454.353 3 ↓
Lo Low (pH 4.5-6) 4.84 9.35 -34.05 5 6 1 94 455.361 3 ↓
Lo Low (pH 4.5-6) 4.84 5.03 -34.09 5 6 1 94 455.361 3 ↓

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 50 0.37 Binding ≤ 10μM
TIE2-1-E Tyrosine-protein Kinase TIE-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 130 0.34 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 46 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 50 0.37 Binding ≤ 1μM
TIE2_HUMAN Q02763 Tyrosine-protein Kinase TIE-2, Human 128.824955 0.34 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 45.708819 0.37 Binding ≤ 1μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 50 0.37 Binding ≤ 10μM
TIE2_HUMAN Q02763 Tyrosine-protein Kinase TIE-2, Human 128.824955 0.34 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 45.708819 0.37 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.