UCSF

ZINC23359501

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 30th, 2008 30 Yes

Popular Name: 5,6-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-D]PYRIMIDIN-4-AMINE 5,6-DIPHENYL-N-(2-PIPERAZIN-1-YL…

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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) 3.61 8.13 -48.73 3 6 1 71 400.506 6 ↓
Lo Low (pH 4.5-6) 3.61 9.1 -45.31 3 6 1 67 400.506 6 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 6.36e-02 g/l DrugBank-experimental

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 181 0.31 Binding ≤ 10μM
LCK-1-E Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic Eukaryotes 81 0.33 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2600 0.26 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 181 0.31 Binding ≤ 1μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 81 0.33 Binding ≤ 1μM
ACK1_HUMAN Q07912 Tyrosine Kinase Non-receptor Protein 2, Human 181 0.31 Binding ≤ 10μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 81 0.33 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 2600 0.26 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
EPHA-mediated growth cone collapse
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
Neurophilin interactions with VEGF and VEGFR
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
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.