UCSF

ZINC64540779

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 43 No

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) 4.61 16.01 -50.99 3 12 1 112 586.721 6
Mid Mid (pH 6-8) 4.61 13.65 -16.8 2 12 0 111 585.713 6
Lo Low (pH 4.5-6) 4.61 16.36 -75.75 4 12 2 114 587.729 6
Lo Low (pH 4.5-6) 4.61 16.26 -75.97 4 12 2 114 587.729 6

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 1 0.29 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 21 0.25 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 45 0.24 Binding ≤ 10μM
Z80240-1-O MDA-MB-361 (cluster #1 Of 1), Other Other 35 0.24 Functional ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 40 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 1.1 0.29 Binding ≤ 1μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 21 0.25 Binding ≤ 1μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 45.2 0.24 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 1.1 0.29 Binding ≤ 10μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 21 0.25 Binding ≤ 10μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 45.2 0.24 Binding ≤ 10μM
Z80240 Z80240 MDA-MB-361 35 0.24 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 40 0.24 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
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

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

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