UCSF

ZINC66074200

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 26 Yes

Popular Name: CH5132799 CH5132799

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1007207-67-1 , 625-31-0 , [1007207-67-1]

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) 0.30 5.16 -16.72 2 10 0 127 377.43 3 ↓

Vendor Notes

Note Type Comments Provided By
Target PI3K, mTOR Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTOR-2-E Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic Eukaryotes 1600 0.31 Binding ≤ 10μM
P3C2B-1-E Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Beta Polypeptide (cluster #1 Of 1), Eukaryotic Eukaryotes 5300 0.28 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 14 0.42 Binding ≤ 10μM
PK3CB-2-E PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 120 0.37 Binding ≤ 10μM
PK3CD-2-E PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 500 0.34 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 36 0.40 Binding ≤ 10μM
Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 120 0.37 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 56 0.39 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 200 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 14 0.42 Binding ≤ 1μM
PK3CB_HUMAN P42338 PI3-kinase P110-beta Subunit, Human 120 0.37 Binding ≤ 1μM
PK3CD_HUMAN O00329 PI3-kinase P110-delta Subunit, Human 500 0.34 Binding ≤ 1μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 36 0.40 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 1600 0.31 Binding ≤ 10μM
P3C2B_HUMAN O00750 Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Beta Polypeptide, Human 5300 0.28 Binding ≤ 10μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 14 0.42 Binding ≤ 10μM
PK3CB_HUMAN P42338 PI3-kinase P110-beta Subunit, Human 120 0.37 Binding ≤ 10μM
PK3CD_HUMAN O00329 PI3-kinase P110-delta Subunit, Human 500 0.34 Binding ≤ 10μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 36 0.40 Binding ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 200 0.36 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 120 0.37 Functional ≤ 10μM
Z80712 Z80712 T47D (Breast Carcinoma Cells) 56 0.39 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Antigen activates B Cell Receptor (BCR) leading to generation of second messenge
CD28 dependent PI3K/Akt signaling
Constitutive PI3K/AKT Signaling in Cancer
Costimulation by the CD28 family
DAP12 signaling
Downstream signal transduction
Downstream TCR signaling
G alpha (12/13) signalling events
G alpha (q) signalling events
G beta:gamma signalling through PI3Kgamma
GAB1 signalosome
GPVI-mediated activation cascade
HSF1-dependent transactivation
Interleukin receptor SHC signaling
Interleukin-3, 5 and GM-CSF signaling
mTOR signalling
Nephrin interactions
PI-3K cascade
PI3K Cascade
PI3K events in ERBB2 signaling
PI3K events in ERBB4 signaling
PI3K/AKT activation
PIP3 activates AKT signaling
Regulation of signaling by CBL
Release of eIF4E
Role of LAT2/NTAL/LAB on calcium mobilization
Role of phospholipids in phagocytosis
S6K1-mediated signalling
Signaling by constitutively active EGFR
Signaling by FGFR mutants
Signaling by FGFR1 fusion mutants
Signaling by SCF-KIT
Synthesis of PIPs at the plasma membrane
Tie2 Signaling
VEGFA-VEGFR2 Pathway
VEGFR2 mediated vascular permeability

Rings

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

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