UCSF

ZINC28879346

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 8th, 2009 38 Yes

Popular Name: 5-phenyl-N-[2-(4-piperidyl)ethyl]-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine 5-phenyl-N-[2-(4-piperidyl)ethyl…

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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) 5.43 14.06 -88.64 4 7 2 81 513.686 10 ↓
Hi High (pH 8-9.5) 5.43 11.51 -49.32 3 7 1 80 512.678 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACK1-1-E Tyrosine Kinase Non-receptor Protein 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 332 0.24 Binding ≤ 10μM
LCK-1-E Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic Eukaryotes 14 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACK1_HUMAN Q07912 Tyrosine Kinase Non-receptor Protein 2, Human 332 0.24 Binding ≤ 1μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 14 0.29 Binding ≤ 1μM
ACK1_HUMAN Q07912 Tyrosine Kinase Non-receptor Protein 2, Human 332 0.24 Binding ≤ 10μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 14 0.29 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CD28 co-stimulation
CD28 dependent PI3K/Akt signaling
CD28 dependent Vav1 pathway
Constitutive PI3K/AKT Signaling in Cancer
CTLA4 inhibitory signaling
DAP12 signaling
Downstream TCR signaling
Generation of second messenger molecules
GPVI-mediated activation cascade
Interleukin-2 signaling
Nef and signal transduction
Nef Mediated CD4 Down-regulation
PD-1 signaling
PECAM1 interactions
Phosphorylation of CD3 and TCR zeta chains
PIP3 activates AKT signaling
Regulation of KIT signaling
Signaling by SCF-KIT
Translocation of ZAP-70 to Immunological synapse

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