| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 10th, 2009 | 32 | Yes |
Find On: PubMed — Wikipedia — Google
CAS Numbers: 252917-06-9 , 252917-06-9 (free base) , [252917-06-9]
| 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) | 4.38 | 11.34 | -16.64 | 3 | 8 | 0 | 115 | 465.348 | 7 | ↓ |
| Mid Mid (pH 6-8) | 4.38 | 11.37 | -38.82 | 4 | 8 | 1 | 116 | 466.356 | 7 | ↓ |
| Mid Mid (pH 6-8) | 4.38 | 11.14 | -14.15 | 3 | 8 | 0 | 115 | 465.348 | 7 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Target | PI3K/Akt/mTOR | Selleck Chemicals |
| PUBCHEM_PATENT_ID | WO1999065897A1 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CCNB1-1-E | G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 8800 | 0.22 | Binding ≤ 10μM |
| CCNB2-1-E | G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 8800 | 0.22 | Binding ≤ 10μM |
| CCNB3-1-E | G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 8800 | 0.22 | Binding ≤ 10μM |
| CDK1-1-E | Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 8800 | 0.22 | Binding ≤ 10μM |
| GSK3A-1-E | Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic | Eukaryotes | 10 | 0.35 | Binding ≤ 10μM |
| GSK3B-1-E | Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic | Eukaryotes | 7 | 0.36 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| GSK3A_HUMAN | P49840 | Glycogen Synthase Kinase-3 Alpha, Human | 10 | 0.35 | Binding ≤ 1μM |
| GSK3B_HUMAN | P49841 | Glycogen Synthase Kinase-3 Beta, Human | 7 | 0.36 | Binding ≤ 1μM |
| CDK1_HUMAN | P06493 | Cyclin-dependent Kinase 1, Human | 8800 | 0.22 | Binding ≤ 10μM |
| CCNB1_HUMAN | P14635 | G2/mitotic-specific Cyclin B1, Human | 8800 | 0.22 | Binding ≤ 10μM |
| CCNB2_HUMAN | O95067 | G2/mitotic-specific Cyclin B2, Human | 8800 | 0.22 | Binding ≤ 10μM |
| CCNB3_HUMAN | Q8WWL7 | G2/mitotic-specific Cyclin B3, Human | 8800 | 0.22 | Binding ≤ 10μM |
| GSK3A_HUMAN | P49840 | Glycogen Synthase Kinase-3 Alpha, Human | 10 | 0.35 | Binding ≤ 10μM |
| GSK3B_HUMAN | P49841 | Glycogen Synthase Kinase-3 Beta, Human | 7 | 0.36 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Activation of NIMA Kinases NEK9, NEK6, NEK7 | |
| AKT phosphorylates targets in the cytosol | |
| APC truncation mutants have impaired AXIN binding | |
| APC/C:Cdc20 mediated degradation of Cyclin B | |
| AXIN missense mutants destabilize the destruction complex | |
| Beta-catenin phosphorylation cascade | |
| Chk1/Chk2(Cds1) mediated inactivation of Cyclin B:Cdk1 complex | |
| Condensation of Prometaphase Chromosomes | |
| Condensation of Prophase Chromosomes | |
| Constitutive PI3K/AKT Signaling in Cancer | |
| CRMPs in Sema3A signaling | |
| Cyclin A/B1 associated events during G2/M transition | |
| Cyclin B2 mediated events | |
| Degradation of beta-catenin by the destruction complex | |
| Depolymerisation of the Nuclear Lamina | |
| disassembly of the destruction complex and recruitment of AXIN to the membrane | |
| E2F mediated regulation of DNA replication | |
| E2F-enabled inhibition of pre-replication complex formation | |
| ERK1 activation | |
| G0 and Early G1 | |
| G1/S-Specific Transcription | |
| G2/M DNA replication checkpoint | |
| Golgi Cisternae Pericentriolar Stack Reorganization | |
| Loss of Nlp from mitotic centrosomes | |
| Loss of proteins required for interphase microtubule organization from the ce | |
| MASTL Facilitates Mitotic Progression | |
| misspliced GSK3beta mutants stabilize beta-catenin | |
| Nuclear Pore Complex (NPC) Disassembly | |
| Phosphorylation of Emi1 | |
| Phosphorylation of proteins involved in the G2/M transition by Cyclin A:Cdc2 com | |
| Phosphorylation of the APC/C | |
| Polo-like kinase mediated events | |
| Recruitment of mitotic centrosome proteins and complexes | |
| Recruitment of NuMA to mitotic centrosomes | |
| Regulation of APC/C activators between G1/S and early anaphase | |
| Regulation of HSF1-mediated heat shock response | |
| Regulation of PLK1 Activity at G2/M Transition | |
| Resolution of Sister Chromatid Cohesion | |
| S33 mutants of beta-catenin aren't phosphorylated | |
| S37 mutants of beta-catenin aren't phosphorylated | |
| S45 mutants of beta-catenin aren't phosphorylated | |
| T41 mutants of beta-catenin aren't phosphorylated | |
| truncations of AMER1 destabilize the destruction complex | |
| XBP1(S) activates chaperone genes |
No pre-computed analogs available. Try a structural similarity search.