UCSF

ZINC66252202

Substance Information

In ZINC since Heavy atoms Benign functionality
August 22nd, 2011 17 Yes

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) 0.91 3.41 -12.12 1 5 0 58 231.255 1
Hi High (pH 8-9.5) 1.37 1.34 -46.43 0 5 -1 61 230.247 1

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PK3CB-1-E PI3-kinase P110-beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 5800 0.43 Binding ≤ 10μM
PK3CD-1-E PI3-kinase P110-delta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 6400 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PK3CB_HUMAN P42338 PI3-kinase P110-beta Subunit, Human 5800 0.43 Binding ≤ 10μM
PK3CD_HUMAN O00329 PI3-kinase P110-delta Subunit, Human 6400 0.43 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Antigen activates B Cell Receptor (BCR) leading to generation of second messenge
Constitutive PI3K/AKT Signaling in Cancer
DAP12 signaling
Downstream signal transduction
Downstream TCR signaling
GPVI-mediated activation cascade
Interleukin receptor SHC signaling
Interleukin-3, 5 and GM-CSF signaling
Nephrin interactions
PI3K Cascade
PI3K/AKT activation
PIP3 activates AKT signaling
Regulation of signaling by CBL
Role of LAT2/NTAL/LAB on calcium mobilization
Role of phospholipids in phagocytosis
Synthesis of PIPs at the plasma membrane
Tie2 Signaling
VEGFA-VEGFR2 Pathway

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