| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 13th, 2010 | 37 | Yes |
Popular Name: MLN8237 MLN8237
Find On: PubMed — Wikipedia — Google
CAS Numbers: 1028486-01-2 , 1208255-63-3 , [1028486-01-2]
1208255-63-3; Alisertib sodium (USAN); Alisertib sodium hydrate; D10086
| 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) | 5.23 | 12.97 | -61.23 | 1 | 8 | -1 | 109 | 517.924 | 6 | ↓ |
| Hi High (pH 8-9.5) | 1.16 | 4.84 | -96.78 | 7 | 8 | 2 | 122 | 456.497 | 5 | ↓ |
| Mid Mid (pH 6-8) | 5.23 | 13.92 | -72.08 | 2 | 8 | 0 | 110 | 518.932 | 6 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Target | Aurora Kinase | Selleck Chemicals |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AURKA-1-E | Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic | Eukaryotes | 1 | 0.34 | Binding ≤ 10μM |
| AURKB-1-E | Serine/threonine-protein Kinase Aurora-B (cluster #1 Of 2), Eukaryotic | Eukaryotes | 1100 | 0.23 | Binding ≤ 10μM |
| LCK-1-E | Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic | Eukaryotes | 320 | 0.25 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AURKA_HUMAN | O14965 | Serine/threonine-protein Kinase Aurora-A, Human | 1 | 0.34 | Binding ≤ 1μM |
| LCK_HUMAN | P06239 | Tyrosine-protein Kinase LCK, Human | 320 | 0.25 | Binding ≤ 1μM |
| AURKA_HUMAN | O14965 | Serine/threonine-protein Kinase Aurora-A, Human | 1 | 0.34 | Binding ≤ 10μM |
| AURKB_HUMAN | Q96GD4 | Serine/threonine-protein Kinase Aurora-B, Human | 1100 | 0.23 | Binding ≤ 10μM |
| LCK_HUMAN | P06239 | Tyrosine-protein Kinase LCK, Human | 320 | 0.25 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins | |
| CD28 co-stimulation | |
| CD28 dependent PI3K/Akt signaling | |
| CD28 dependent Vav1 pathway | |
| Constitutive PI3K/AKT Signaling in Cancer | |
| CTLA4 inhibitory signaling | |
| DAP12 signaling | |
| Downstream TCR signaling | |
| Generation of second messenger molecules | |
| GPVI-mediated activation cascade | |
| Interleukin-2 signaling | |
| Mitotic Prometaphase | |
| Nef and signal transduction | |
| Nef Mediated CD4 Down-regulation | |
| PD-1 signaling | |
| PECAM1 interactions | |
| Phosphorylation of CD3 and TCR zeta chains | |
| PIP3 activates AKT signaling | |
| Regulation of KIT signaling | |
| Regulation of PLK1 Activity at G2/M Transition | |
| Resolution of Sister Chromatid Cohesion | |
| Separation of Sister Chromatids | |
| Signaling by SCF-KIT | |
| Translocation of ZAP-70 to Immunological synapse |
No pre-computed analogs available. Try a structural similarity search.