UCSF

ZINC16052569

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 17th, 2008 27 Yes

Popular Name: A-674563 A-674563

Find On: PubMed — Wikipedia — Google

CAS Numbers: 552325-73-2 , [552325-73-2]

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) 3.42 7.58 -52.57 4 5 1 78 359.453 6 ↓
Hi High (pH 8-9.5) 2.21 5.96 -91.78 7 8 2 122 470.524 6 ↓
Hi High (pH 8-9.5) 3.42 7.29 -9.63 3 5 0 77 358.445 6 ↓
Lo Low (pH 4.5-6) 3.42 7.85 -115.6 5 5 2 80 360.461 6 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.35e-03 g/l DrugBank-experimental
Target Akt, CDK, PKA Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 14 0.41 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 46 0.38 Binding ≤ 10μM
CHK1-1-E Serine/threonine-protein Kinase Chk1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2600 0.29 Binding ≤ 10μM
CSK21-1-E Casein Kinase II Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 5400 0.27 Binding ≤ 10μM
CSK22-1-E Casein Kinase II Alpha (prime) (cluster #1 Of 2), Eukaryotic Eukaryotes 5400 0.27 Binding ≤ 10μM
CSK2B-1-E Casein Kinase II Beta (cluster #1 Of 3), Eukaryotic Eukaryotes 5400 0.27 Binding ≤ 10μM
GSK3B-1-E Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic Eukaryotes 110 0.36 Binding ≤ 10μM
KAPCA-1-E CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 16 0.40 Binding ≤ 10μM
KAPCB-1-E CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 16 0.40 Binding ≤ 10μM
KAPCG-1-E CAMP-dependent Protein Kinase, Gamma Catalytic Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 16 0.40 Binding ≤ 10μM
KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5800 0.27 Binding ≤ 10μM
KPCD-1-E Protein Kinase C Delta (cluster #1 Of 4), Eukaryotic Eukaryotes 360 0.33 Binding ≤ 10μM
KPCG-1-E Protein Kinase C Gamma (cluster #1 Of 4), Eukaryotic Eukaryotes 1200 0.31 Binding ≤ 10μM
KS6A3-1-E Ribosomal Protein S6 Kinase Alpha 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 580 0.32 Binding ≤ 10μM
MAPK2-1-E MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.31 Binding ≤ 10μM
MK01-1-E Mitogen-activated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 260 0.34 Binding ≤ 10μM
ROCK1-1-E Rho-associated Protein Kinase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 79 0.37 Binding ≤ 10μM
Z80800-1-O MIA PaCa-2 (Pancreatic Carcinoma Cells) (cluster #1 Of 2), Other Other 400 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KAPCA_HUMAN P17612 CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Human 16 0.40 Binding ≤ 1μM
KAPCB_HUMAN P22694 CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit, Human 16 0.40 Binding ≤ 1μM
KAPCG_HUMAN P22612 CAMP-dependent Protein Kinase, Gamma Catalytic Subunit, Human 16 0.40 Binding ≤ 1μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 46 0.38 Binding ≤ 1μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 110 0.36 Binding ≤ 1μM
MK01_HUMAN P28482 MAP Kinase ERK2, Human 260 0.34 Binding ≤ 1μM
KPCD_HUMAN Q05655 Protein Kinase C Delta, Human 360 0.33 Binding ≤ 1μM
ROCK1_HUMAN Q13464 Rho-associated Protein Kinase 1, Human 79 0.37 Binding ≤ 1μM
KS6A3_HUMAN P51812 Ribosomal Protein S6 Kinase Alpha 3, Human 580 0.32 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 11 0.41 Binding ≤ 1μM
KAPCA_HUMAN P17612 CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Human 16 0.40 Binding ≤ 10μM
KAPCB_HUMAN P22694 CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit, Human 16 0.40 Binding ≤ 10μM
KAPCG_HUMAN P22612 CAMP-dependent Protein Kinase, Gamma Catalytic Subunit, Human 16 0.40 Binding ≤ 10μM
CSK21_HUMAN P68400 Casein Kinase II Alpha, Human 5400 0.27 Binding ≤ 10μM
CSK22_HUMAN P19784 Casein Kinase II Alpha (prime), Human 5400 0.27 Binding ≤ 10μM
CSK2B_HUMAN P67870 Casein Kinase II Beta, Human 5400 0.27 Binding ≤ 10μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 46 0.38 Binding ≤ 10μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 110 0.36 Binding ≤ 10μM
MK01_HUMAN P28482 MAP Kinase ERK2, Human 260 0.34 Binding ≤ 10μM
MAPK2_HUMAN P49137 MAP Kinase-activated Protein Kinase 2, Human 1100 0.31 Binding ≤ 10μM
KPCD_HUMAN Q05655 Protein Kinase C Delta, Human 360 0.33 Binding ≤ 10μM
KPCG_HUMAN P05129 Protein Kinase C Gamma, Human 1200 0.31 Binding ≤ 10μM
ROCK1_HUMAN Q13464 Rho-associated Protein Kinase 1, Human 79 0.37 Binding ≤ 10μM
KS6A3_HUMAN P51812 Ribosomal Protein S6 Kinase Alpha 3, Human 580 0.32 Binding ≤ 10μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 11 0.41 Binding ≤ 10μM
CHK1_HUMAN O14757 Serine/threonine-protein Kinase Chk1, Human 2600 0.29 Binding ≤ 10μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 5800 0.27 Binding ≤ 10μM
Z80800 Z80800 MIA PaCa-2 (Pancreatic Carcinoma Cells) 400 0.33 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
activated TAK1 mediates p38 MAPK activation
Activation of ATR in response to replication stress
Activation of BAD and translocation to mitochondria
Activation of the AP-1 family of transcription factors
Activation of the pre-replicative complex
Advanced glycosylation endproduct receptor signaling
AKT phosphorylates targets in the cytosol
AKT phosphorylates targets in the nucleus
AKT-mediated inactivation of FOXO1A
APC truncation mutants have impaired AXIN binding
Apoptotic cleavage of cellular proteins
AXIN missense mutants destabilize the destruction complex
Beta-catenin phosphorylation cascade
Butyrate Response Factor 1 (BRF1) destabilizes mRNA
Calmodulin induced events
CD28 dependent PI3K/Akt signaling
CDK-mediated phosphorylation and removal of Cdc6
Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex
Condensation of Prometaphase Chromosomes
Constitutive PI3K/AKT Signaling in Cancer
CREB phosphorylation
CREB phosphorylation through the activation of Adenylate Cyclase
CREB phosphorylation through the activation of Ras
CRMPs in Sema3A signaling
CTLA4 inhibitory signaling
Cyclin A/B1 associated events during G2/M transition
Cyclin A:Cdk2-associated events at S phase entry
Cyclin E associated events during G1/S transition
DAG and IP3 signaling
DARPP-32 events
deactivation of the beta-catenin transactivating complex
Degradation of beta-catenin by the destruction complex
disassembly of the destruction complex and recruitment of AXIN to the membrane
Disinhibition of SNARE formation
DNA Damage/Telomere Stress Induced Senescence
Downregulation of ERBB2:ERBB3 signaling
Effects of PIP2 hydrolysis
eNOS activation
EPHA-mediated growth cone collapse
EPHB-mediated forward signaling
ERK/MAPK targets
ERK2 activation
ERKs are inactivated
Factors involved in megakaryocyte development and platelet production
FCERI mediated MAPK activation
G alpha (12/13) signalling events
G alpha (z) signalling events
G beta:gamma signalling through PI3Kgamma
G0 and Early G1
G2 Phase
G2/M DNA damage checkpoint
Gastrin-CREB signalling pathway via PKC and MAPK
Glucagon-like Peptide-1 (GLP1) regulates insulin secretion
Gluconeogenesis
Golgi Cisternae Pericentriolar Stack Reorganization
GPVI-mediated activation cascade
Growth hormone receptor signaling
Hormone-sensitive lipase (HSL)-mediated triacylglycerol hydrolysis
HuR stabilizes mRNA
Integrin alphaIIb beta3 signaling
Interferon gamma signaling
Interleukin-3, 5 and GM-CSF signaling
KSRP destabilizes mRNA
Loss of Nlp from mitotic centrosomes
Loss of proteins required for interphase microtubule organization from the ce
Meiotic recombination
misspliced GSK3beta mutants stabilize beta-catenin
NCAM signaling for neurite out-growth
Negative regulation of FGFR signaling
Negative regulation of the PI3K/AKT network
Oncogene Induced Senescence
Orc1 removal from chromatin
Oxidative Stress Induced Senescence
p38MAPK events
p53-Dependent G1 DNA Damage Response
phospho-PLA2 pathway
Phosphorylation of proteins involved in G1/S transition by active Cyclin E:Cdk2
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
Recruitment of mitotic centrosome proteins and complexes
Recycling pathway of L1
Regulation of actin dynamics for phagocytic cup formation
Regulation of APC/C activators between G1/S and early anaphase
Regulation of HSF1-mediated heat shock response
Regulation of insulin secretion
Regulation of KIT signaling
Regulation of PLK1 Activity at G2/M Transition
Response to elevated platelet cytosolic Ca2+
Role of phospholipids in phagocytosis
RSK activation
S33 mutants of beta-catenin aren't phosphorylated
S37 mutants of beta-catenin aren't phosphorylated
S45 mutants of beta-catenin aren't phosphorylated
SCF(Skp2)-mediated degradation of p27/p21
Sema4D induced cell migration and growth-cone collapse
Senescence-Associated Secretory Phenotype (SASP)
Signal attenuation
Signal transduction by L1
Signaling by FGFR
Signaling by SCF-KIT
Synthesis of Leukotrienes (LT) and Eoxins (EX)
T41 mutants of beta-catenin aren't phosphorylated
Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation
Thrombin signalling through proteinase activated receptors (PARs)
Trafficking of GluR2-containing AMPA receptors
Translocation of GLUT4 to the plasma membrane
Tristetraprolin (TTP) destabilizes mRNA
truncations of AMER1 destabilize the destruction complex
Ubiquitin Mediated Degradation of Phosphorylated Cdc25A
Vasopressin regulates renal water homeostasis via Aquaporins
VEGFA-VEGFR2 Pathway
VEGFR2 mediated cell proliferation
VEGFR2 mediated vascular permeability
WNT mediated activation of DVL
WNT5A-dependent internalization of FZD4

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

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