UCSF

ZINC66157009

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 20th, 2011 30 Yes

Popular Name: N-[5-[2-(methylamino)pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]-4-(1-piperidyl)benzamide N-[5-[2-(methylamino)pyrimidin-4…

Find On: PubMed — Wikipedia — Google

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) 2.71 9.16 -24.48 3 8 0 103 404.474 5 ↓
Lo Low (pH 4.5-6) 2.71 9.78 -52.6 4 8 1 104 405.482 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.39 Binding ≤ 10μM
ITK-1-E Tyrosine-protein Kinase ITK/TSK (cluster #1 Of 1), Eukaryotic Eukaryotes 16 0.36 Binding ≤ 10μM
KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.37 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 40 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 10 0.37 Binding ≤ 1μM
ITK_HUMAN Q08881 Tyrosine-protein Kinase ITK/TSK, Human 16 0.36 Binding ≤ 1μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 5 0.39 Binding ≤ 1μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 40 0.35 Binding ≤ 1μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 10 0.37 Binding ≤ 10μM
ITK_HUMAN Q08881 Tyrosine-protein Kinase ITK/TSK, Human 16 0.36 Binding ≤ 10μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 5 0.39 Binding ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 40 0.35 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Constitutive PI3K/AKT Signaling in Cancer
FCERI mediated Ca+2 mobilization
Generation of second messenger molecules
PIP3 activates AKT signaling
Regulation of KIT signaling
Signaling by ERBB2
Signaling by SCF-KIT

Rings

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

No pre-computed analogs available. Try a structural similarity search.