UCSF

ZINC27646798

Substance Information

In ZINC since Heavy atoms Benign functionality
February 18th, 2009 22 Yes

CAS Number: 371943-05-4

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) 2.98 4.03 -14.97 1 5 0 58 313.382 2
Lo Low (pH 4.5-6) 2.98 4.35 -28.48 2 5 1 60 314.39 2

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KAPCA-1-E CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 3400 0.35 Binding ≤ 10μM
KAPCB-1-E CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 3400 0.35 Binding ≤ 10μM
KAPCG-1-E CAMP-dependent Protein Kinase, Gamma Catalytic Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3400 0.35 Binding ≤ 10μM
KCC2A-1-E CaM Kinase II Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 370 0.41 Binding ≤ 10μM
KCC2B-1-E CaM Kinase II Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 370 0.41 Binding ≤ 10μM
KCC2G-1-E CaM Kinase II Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 370 0.41 Binding ≤ 10μM
MTOR-2-E Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic Eukaryotes 49 0.47 Binding ≤ 10μM
P3C2B-1-E Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Beta Polypeptide (cluster #1 Of 1), Eukaryotic Eukaryotes 220 0.42 Binding ≤ 10μM
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.54 Binding ≤ 10μM
PK3CB-2-E PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 16 0.50 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 660 0.39 Binding ≤ 10μM
Z103203-1-O A375 (cluster #1 Of 3), Other Other 580 0.40 Functional ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 270 0.42 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 1300 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCC2A_MOUSE P11798 CaM Kinase II Alpha, Mouse 370 0.41 Binding ≤ 1μM
KCC2B_MOUSE P28652 CaM Kinase II Beta, Mouse 370 0.41 Binding ≤ 1μM
KCC2G_MOUSE Q923T9 CaM Kinase II Gamma, Mouse 370 0.41 Binding ≤ 1μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 49 0.47 Binding ≤ 1μM
P3C2B_HUMAN O00750 Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Beta Polypeptide, Human 220 0.42 Binding ≤ 1μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 41 0.47 Binding ≤ 1μM
PK3CA_BOVIN P32871 PI3-kinase P110-alpha Subunit, Bovin 2.5 0.55 Binding ≤ 1μM
PK3CB_HUMAN P42338 PI3-kinase P110-beta Subunit, Human 16 0.50 Binding ≤ 1μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 660 0.39 Binding ≤ 1μM
KCC2A_MOUSE P11798 CaM Kinase II Alpha, Mouse 370 0.41 Binding ≤ 10μM
KCC2B_MOUSE P28652 CaM Kinase II Beta, Mouse 370 0.41 Binding ≤ 10μM
KCC2G_MOUSE Q923T9 CaM Kinase II Gamma, Mouse 370 0.41 Binding ≤ 10μM
KAPCA_HUMAN P17612 CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Human 3400 0.35 Binding ≤ 10μM
KAPCB_HUMAN P22694 CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit, Human 3400 0.35 Binding ≤ 10μM
KAPCG_HUMAN P22612 CAMP-dependent Protein Kinase, Gamma Catalytic Subunit, Human 3400 0.35 Binding ≤ 10μM
MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 49 0.47 Binding ≤ 10μM
P3C2B_HUMAN O00750 Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Beta Polypeptide, Human 220 0.42 Binding ≤ 10μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 41 0.47 Binding ≤ 10μM
PK3CA_BOVIN P32871 PI3-kinase P110-alpha Subunit, Bovin 2.5 0.55 Binding ≤ 10μM
PK3CB_HUMAN P42338 PI3-kinase P110-beta Subunit, Human 16 0.50 Binding ≤ 10μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 660 0.39 Binding ≤ 10μM
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 270 0.42 Functional ≤ 10μM
Z103203 Z103203 A375 580 0.40 Functional ≤ 10μM
Z81170 Z81170 LNCaP (Prostate Carcinoma) 1300 0.37 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Ca2+ pathway
CD28 dependent PI3K/Akt signaling
Constitutive PI3K/AKT Signaling in Cancer
Costimulation by the CD28 family
CREB phosphorylation through the activation of Adenylate Cyclase
CREB phosphorylation through the activation of CaMKII
CREB phosphorylation through the activation of Ras
DAP12 signaling
DARPP-32 events
Downstream signal transduction
Downstream TCR signaling
Factors involved in megakaryocyte development and platelet production
G alpha (12/13) signalling events
G alpha (q) signalling events
G beta:gamma signalling through PI3Kgamma
GAB1 signalosome
Glucagon-like Peptide-1 (GLP1) regulates insulin secretion
Gluconeogenesis
GPVI-mediated activation cascade
Hormone-sensitive lipase (HSL)-mediated triacylglycerol hydrolysis
HSF1-dependent transactivation
Interferon gamma signaling
Interleukin receptor SHC signaling
Interleukin-3, 5 and GM-CSF signaling
Loss of Nlp from mitotic centrosomes
Loss of proteins required for interphase microtubule organization from the ce
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
PKA activation
PKA activation in glucagon signalling
PKA-mediated phosphorylation of CREB
PKA-mediated phosphorylation of key metabolic factors
Rap1 signalling
Ras activation uopn Ca2+ infux through NMDA receptor
Recruitment of mitotic centrosome proteins and complexes
Regulation of insulin secretion
Regulation of PLK1 Activity at G2/M Transition
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
Unblocking of NMDA receptor, glutamate binding and activation
Vasopressin regulates renal water homeostasis via Aquaporins
VEGFA-VEGFR2 Pathway
VEGFR2 mediated vascular permeability

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

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