| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 8th, 2011 | 37 | No |
None
| 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) | 4.66 | 9.62 | -43.48 | 5 | 8 | 1 | 117 | 535.049 | 9 | ↓ |
| Mid Mid (pH 6-8) | 4.66 | 9.14 | -17.75 | 4 | 8 | 0 | 115 | 534.041 | 9 | ↓ |
| Lo Low (pH 4.5-6) | 4.66 | 10.09 | -96.27 | 6 | 8 | 2 | 118 | 536.057 | 9 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PLK1-1-E | Serine/threonine-protein Kinase PLK1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1 | 0.34 | Binding ≤ 10μM |
| CP2C9-1-E | Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 200 | 0.25 | ADME/T ≤ 10μM |
| CP3A4-2-E | Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 3700 | 0.21 | ADME/T ≤ 10μM |
| Z80928-1-O | HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other | Other | 14 | 0.30 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PLK1_HUMAN | P53350 | Serine/threonine-protein Kinase PLK1, Human | 1 | 0.34 | Binding ≤ 1μM |
| PLK1_HUMAN | P53350 | Serine/threonine-protein Kinase PLK1, Human | 1 | 0.34 | Binding ≤ 10μM |
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 14 | 0.30 | Functional ≤ 10μM |
| CP2C9_HUMAN | P11712 | Cytochrome P450 2C9, Human | 200 | 0.25 | ADME/T ≤ 10μM |
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 3700 | 0.21 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Activation of NIMA Kinases NEK9, NEK6, NEK7 | |
| Aflatoxin activation and detoxification | |
| APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins | |
| Condensation of Prophase Chromosomes | |
| Cyclin A/B1 associated events during G2/M transition | |
| CYP2E1 reactions | |
| Golgi Cisternae Pericentriolar Stack Reorganization | |
| Loss of Nlp from mitotic centrosomes | |
| Loss of proteins required for interphase microtubule organization from the ce | |
| Mitotic Metaphase/Anaphase Transition | |
| Mitotic Prometaphase | |
| Mitotic Telophase/Cytokinesis | |
| Phosphorylation of Emi1 | |
| Phosphorylation of the APC/C | |
| Polo-like kinase mediated events | |
| Recruitment of mitotic centrosome proteins and complexes | |
| Regulation of PLK1 Activity at G2/M Transition | |
| Resolution of Sister Chromatid Cohesion | |
| Separation of Sister Chromatids | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Xenobiotics |
No pre-computed analogs available. Try a structural similarity search.
