UCSF

ZINC13673646

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 32 Yes

Popular Name: 1-[4-(4-amino-6-methyl-thieno[4,5-e]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]ure 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) 5.04 9.59 -13 4 6 0 93 461.444 4 ↓
Lo Low (pH 4.5-6) 5.04 9.87 -33.49 5 6 1 94 462.452 4 ↓
Lo Low (pH 4.5-6) 5.04 5.55 -33.38 5 6 1 94 462.452 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CSF1R-1-E Macrophage Colony-stimulating Factor 1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 57 0.32 Binding ≤ 10μM
FGFR1-1-E Fibroblast Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.25 Binding ≤ 10μM
FGFR2-1-E Fibroblast Growth Factor Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.25 Binding ≤ 10μM
FGFR3-1-E Fibroblast Growth Factor Receptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.25 Binding ≤ 10μM
FGFR4-1-E Fibroblast Growth Factor Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.25 Binding ≤ 10μM
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 27 0.33 Binding ≤ 10μM
KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 182 0.29 Binding ≤ 10μM
LCK-1-E Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic Eukaryotes 4500 0.23 Binding ≤ 10μM
TIE2-1-E Tyrosine-protein Kinase TIE-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 17 0.34 Binding ≤ 10μM
VGFR1-1-E Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 170 0.30 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 46 0.32 Binding ≤ 10μM
VGFR3-1-E Vascular Endothelial Growth Factor Receptor 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 87 0.31 Binding ≤ 10μM
PGFRA-1-E Platelet-derived Growth Factor Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 60 0.32 Functional ≤ 10μM
PGFRB-1-E Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 60 0.32 Functional ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 66 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CSF1R_HUMAN P07333 Macrophage Colony Stimulating Factor Receptor, Human 57 0.32 Binding ≤ 1μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 181.970086 0.29 Binding ≤ 1μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 27 0.33 Binding ≤ 1μM
TIE2_HUMAN Q02763 Tyrosine-protein Kinase TIE-2, Human 16.9824365 0.34 Binding ≤ 1μM
VGFR1_HUMAN P17948 Vascular Endothelial Growth Factor Receptor 1, Human 170 0.30 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 45 0.32 Binding ≤ 1μM
VGFR3_HUMAN P35916 Vascular Endothelial Growth Factor Receptor 3, Human 87 0.31 Binding ≤ 1μM
FGFR1_HUMAN P11362 Fibroblast Growth Factor Receptor 1, Human 1500 0.25 Binding ≤ 10μM
FGFR2_HUMAN P21802 Fibroblast Growth Factor Receptor 2, Human 1500 0.25 Binding ≤ 10μM
FGFR3_HUMAN P22607 Fibroblast Growth Factor Receptor 3, Human 1500 0.25 Binding ≤ 10μM
FGFR4_HUMAN P22455 Fibroblast Growth Factor Receptor 4, Human 1500 0.25 Binding ≤ 10μM
CSF1R_HUMAN P07333 Macrophage Colony Stimulating Factor Receptor, Human 57 0.32 Binding ≤ 10μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 181.970086 0.29 Binding ≤ 10μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 4500 0.23 Binding ≤ 10μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 27 0.33 Binding ≤ 10μM
TIE2_HUMAN Q02763 Tyrosine-protein Kinase TIE-2, Human 16.9824365 0.34 Binding ≤ 10μM
VGFR1_HUMAN P17948 Vascular Endothelial Growth Factor Receptor 1, Human 170 0.30 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 45 0.32 Binding ≤ 10μM
VGFR3_HUMAN P35916 Vascular Endothelial Growth Factor Receptor 3, Human 87 0.31 Binding ≤ 10μM
PGFRA_HUMAN P16234 Platelet-derived Growth Factor Receptor Alpha, Human 60 0.32 Functional ≤ 10μM
PGFRB_HUMAN P09619 Platelet-derived Growth Factor Receptor Beta, Human 60 0.32 Functional ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 66 0.31 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activated point mutants of FGFR2
betaKlotho-mediated ligand binding
CD28 co-stimulation
CD28 dependent PI3K/Akt signaling
CD28 dependent Vav1 pathway
Constitutive PI3K/AKT Signaling in Cancer
CTLA4 inhibitory signaling
DAP12 signaling
Downstream signal transduction
Downstream TCR signaling
EPHA-mediated growth cone collapse
FGFR4 ligand binding and activation
FRS2-mediated cascade
Generation of second messenger molecules
GPVI-mediated activation cascade
Integrin cell surface interactions
Interleukin-2 signaling
Nef and signal transduction
Nef Mediated CD4 Down-regulation
Negative regulation of FGFR signaling
Neurophilin interactions with VEGF and VEGFR
PD-1 signaling
PECAM1 interactions
Phospholipase C-mediated cascade
Phosphorylation of CD3 and TCR zeta chains
PI-3K cascade
PI3K Cascade
PIP3 activates AKT signaling
Regulation of KIT signaling
SHC-mediated cascade
Signaling by activated point mutants of FGFR1
Signaling by activated point mutants of FGFR3
Signaling by FGFR mutants
Signaling by FGFR2 amplification mutants
Signaling by FGFR3 mutants
Signaling by FGFR4 mutants
Signaling by PDGF
Signaling by SCF-KIT
t(4;14) translocations of FGFR3
Tie2 Signaling
Translocation of ZAP-70 to Immunological synapse
VEGF binds to VEGFR leading to receptor dimerization
VEGFA-VEGFR2 Pathway
VEGFR2 mediated cell proliferation

Rings

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