| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 17th, 2008 | 31 | Yes |
| 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) | 4.36 | 6.9 | -12.97 | 4 | 6 | 0 | 94 | 459.308 | 6 | ↓ |
| Hi High (pH 8-9.5) | 4.68 | 4.01 | -88.39 | 3 | 6 | -1 | 100 | 458.3 | 5 | ↓ |
| Hi High (pH 8-9.5) | 4.68 | 4.08 | -91.38 | 3 | 6 | -1 | 100 | 458.3 | 5 | ↓ |
| Mid Mid (pH 6-8) | 4.36 | 6.65 | -16.22 | 4 | 6 | 0 | 94 | 459.308 | 6 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 2.08e-03 g/l | DrugBank-experimental |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AKT3-2-E | Serine/threonine-protein Kinase AKT3 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 1800 | 0.26 | Binding ≤ 10μM |
| FLT3-1-E | Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 750 | 0.28 | Binding ≤ 10μM |
| GSK3A-1-E | Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic | Eukaryotes | 3300 | 0.25 | Binding ≤ 10μM |
| GSK3B-1-E | Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic | Eukaryotes | 3300 | 0.25 | Binding ≤ 10μM |
| KAPCA-1-E | CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #1 Of 4), Eukaryotic | Eukaryotes | 390 | 0.29 | Binding ≤ 10μM |
| KAPCB-1-E | CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit (cluster #1 Of 3), Eukaryotic | Eukaryotes | 390 | 0.29 | Binding ≤ 10μM |
| KAPCG-1-E | CAMP-dependent Protein Kinase, Gamma Catalytic Subunit (cluster #1 Of 2), Eukaryotic | Eukaryotes | 390 | 0.29 | Binding ≤ 10μM |
| LCK-1-E | Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic | Eukaryotes | 1200 | 0.27 | Binding ≤ 10μM |
| MK01-1-E | Mitogen-activated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 2 | 0.39 | Binding ≤ 10μM |
| MK01-1-E | Mitogen-activated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 6 | 0.37 | Binding ≤ 10μM |
| SRC-1-E | Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic | Eukaryotes | 1100 | 0.27 | Binding ≤ 10μM |
| VGFR2-1-E | Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 3900 | 0.24 | Binding ≤ 10μM |
| Z80099-1-O | COLO 205 (Colon Adenocarcinoma Cells) (cluster #1 Of 3), Other | Other | 540 | 0.28 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KAPCA_HUMAN | P17612 | CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Human | 390 | 0.29 | Binding ≤ 1μM |
| KAPCB_HUMAN | P22694 | CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit, Human | 390 | 0.29 | Binding ≤ 1μM |
| KAPCG_HUMAN | P22612 | CAMP-dependent Protein Kinase, Gamma Catalytic Subunit, Human | 390 | 0.29 | Binding ≤ 1μM |
| MK01_HUMAN | P28482 | MAP Kinase ERK2, Human | 6 | 0.37 | Binding ≤ 1μM |
| FLT3_HUMAN | P36888 | Tyrosine-protein Kinase Receptor FLT3, Human | 750 | 0.28 | Binding ≤ 1μM |
| KAPCA_HUMAN | P17612 | CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Human | 390 | 0.29 | Binding ≤ 10μM |
| KAPCB_HUMAN | P22694 | CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit, Human | 390 | 0.29 | Binding ≤ 10μM |
| KAPCG_HUMAN | P22612 | CAMP-dependent Protein Kinase, Gamma Catalytic Subunit, Human | 390 | 0.29 | Binding ≤ 10μM |
| GSK3A_HUMAN | P49840 | Glycogen Synthase Kinase-3 Alpha, Human | 3300 | 0.25 | Binding ≤ 10μM |
| GSK3B_HUMAN | P49841 | Glycogen Synthase Kinase-3 Beta, Human | 3300 | 0.25 | Binding ≤ 10μM |
| MK01_HUMAN | P28482 | MAP Kinase ERK2, Human | 6 | 0.37 | Binding ≤ 10μM |
| AKT3_HUMAN | Q9Y243 | Serine/threonine-protein Kinase AKT3, Human | 1800 | 0.26 | Binding ≤ 10μM |
| LCK_HUMAN | P06239 | Tyrosine-protein Kinase LCK, Human | 1200 | 0.27 | Binding ≤ 10μM |
| FLT3_HUMAN | P36888 | Tyrosine-protein Kinase Receptor FLT3, Human | 750 | 0.28 | Binding ≤ 10μM |
| SRC_HUMAN | P12931 | Tyrosine-protein Kinase SRC, Human | 1100 | 0.27 | Binding ≤ 10μM |
| VGFR2_HUMAN | P35968 | Vascular Endothelial Growth Factor Receptor 2, Human | 3900 | 0.24 | Binding ≤ 10μM |
| Z80099 | Z80099 | COLO 205 (Colon Adenocarcinoma Cells) | 540 | 0.28 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Activation of BAD and translocation to mitochondria | |
| Activation of the AP-1 family of transcription factors | |
| 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 | |
| AXIN missense mutants destabilize the destruction complex | |
| Beta-catenin phosphorylation cascade | |
| CD28 co-stimulation | |
| CD28 dependent PI3K/Akt signaling | |
| CD28 dependent Vav1 pathway | |
| Constitutive PI3K/AKT Signaling in Cancer | |
| CREB phosphorylation through the activation of Adenylate Cyclase | |
| CREB phosphorylation through the activation of Ras | |
| CRMPs in Sema3A signaling | |
| CTLA4 inhibitory signaling | |
| DAP12 signaling | |
| DARPP-32 events | |
| Degradation of beta-catenin by the destruction complex | |
| disassembly of the destruction complex and recruitment of AXIN to the membrane | |
| Downregulation of ERBB2:ERBB3 signaling | |
| Downstream TCR signaling | |
| EPHA-mediated growth cone collapse | |
| ERK/MAPK targets | |
| ERK2 activation | |
| ERKs are inactivated | |
| Factors involved in megakaryocyte development and platelet production | |
| FCERI mediated MAPK activation | |
| G beta:gamma signalling through PI3Kgamma | |
| Gastrin-CREB signalling pathway via PKC and MAPK | |
| Generation of second messenger molecules | |
| 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 | |
| Integrin cell surface interactions | |
| Interleukin-2 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 | |
| misspliced GSK3beta mutants stabilize beta-catenin | |
| NCAM signaling for neurite out-growth | |
| Nef and signal transduction | |
| Nef Mediated CD4 Down-regulation | |
| Negative regulation of FGFR signaling | |
| Negative regulation of the PI3K/AKT network | |
| Neurophilin interactions with VEGF and VEGFR | |
| Oncogene Induced Senescence | |
| Oxidative Stress Induced Senescence | |
| PD-1 signaling | |
| PECAM1 interactions | |
| phospho-PLA2 pathway | |
| Phosphorylation of CD3 and TCR zeta chains | |
| 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 HSF1-mediated heat shock response | |
| Regulation of insulin secretion | |
| Regulation of KIT signaling | |
| Regulation of PLK1 Activity at G2/M Transition | |
| 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 | |
| Senescence-Associated Secretory Phenotype (SASP) | |
| Signal attenuation | |
| Signal transduction by L1 | |
| Signaling by ERBB2 | |
| Signaling by FGFR | |
| Signaling by SCF-KIT | |
| T41 mutants of beta-catenin aren't phosphorylated | |
| Thrombin signalling through proteinase activated receptors (PARs) | |
| Translocation of ZAP-70 to Immunological synapse | |
| truncations of AMER1 destabilize the destruction complex | |
| Vasopressin regulates renal water homeostasis via Aquaporins | |
| VEGF binds to VEGFR leading to receptor dimerization | |
| VEGFA-VEGFR2 Pathway | |
| VEGFR2 mediated cell proliferation | |
| VEGFR2 mediated vascular permeability | |
| XBP1(S) activates chaperone genes |
No pre-computed analogs available. Try a structural similarity search.