UCSF

ZINC42835618

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 5th, 2010 41 No

Popular Name: 8-indan-5-yl-N-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-5-oxo-pyrido[2,3-d]pyrimidine- 8-indan-5-yl-N-methoxy-2-[4-[2-(…

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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) 2.59 16.42 -44.55 3 10 1 106 554.675 8 ↓
Hi High (pH 8-9.5) 2.65 12.49 -58.14 1 10 -1 111 552.659 8 ↓
Hi High (pH 8-9.5) 2.59 14.04 -12.39 2 10 0 105 553.667 8 ↓
Mid Mid (pH 6-8) 2.59 16.3 -47.99 3 10 1 106 554.675 8 ↓

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 1 0.31 Binding ≤ 10μM
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 36 0.25 Binding ≤ 10μM
KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.28 Binding ≤ 10μM
PGFRB-1-E Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 5300 0.18 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 1500 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CSF1R_HUMAN P07333 Macrophage Colony Stimulating Factor Receptor, Human 0.7 0.31 Binding ≤ 1μM
CSF1R_MOUSE P09581 Macrophage Colony-stimulating Factor 1 Receptor, Mouse 1.3 0.30 Binding ≤ 1μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 6 0.28 Binding ≤ 1μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 36 0.25 Binding ≤ 1μM
CSF1R_HUMAN P07333 Macrophage Colony Stimulating Factor Receptor, Human 0.7 0.31 Binding ≤ 10μM
CSF1R_MOUSE P09581 Macrophage Colony-stimulating Factor 1 Receptor, Mouse 1.3 0.30 Binding ≤ 10μM
PGFRB_HUMAN P09619 Platelet-derived Growth Factor Receptor Beta, Human 5300 0.18 Binding ≤ 10μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 6 0.28 Binding ≤ 10μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 36 0.25 Binding ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 1500 0.20 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Constitutive PI3K/AKT Signaling in Cancer
Downstream signal transduction
PIP3 activates AKT signaling
Regulation of KIT signaling
Signaling by ERBB2
Signaling by PDGF
Signaling by SCF-KIT

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