| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 9th, 2011 | 40 | 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) | 5.43 | 15.45 | -52.48 | 3 | 8 | 1 | 91 | 574.13 | 7 | ↓ |
| Hi High (pH 8-9.5) | 5.43 | 13.08 | -15.9 | 2 | 8 | 0 | 90 | 573.122 | 7 | ↓ |
| Mid Mid (pH 6-8) | 5.43 | 13.44 | -42.86 | 3 | 8 | 1 | 91 | 574.13 | 7 | ↓ |
| Lo Low (pH 4.5-6) | 5.43 | 15.8 | -109.49 | 4 | 8 | 2 | 92 | 575.138 | 7 | ↓ |
| Lo Low (pH 4.5-6) | 5.43 | 16.28 | -171.48 | 5 | 8 | 3 | 93 | 576.146 | 7 | ↓ |
| 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 | 2 | 0.30 | Binding ≤ 10μM |
| CP3A4-2-E | Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 1100 | 0.21 | ADME/T ≤ 10μM |
| Z80928-1-O | HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other | Other | 21 | 0.27 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PLK1_HUMAN | P53350 | Serine/threonine-protein Kinase PLK1, Human | 2 | 0.30 | Binding ≤ 1μM |
| PLK1_HUMAN | P53350 | Serine/threonine-protein Kinase PLK1, Human | 2 | 0.30 | Binding ≤ 10μM |
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 21 | 0.27 | Functional ≤ 10μM |
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 1100 | 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 | |
| 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 | |
| Xenobiotics |
No pre-computed analogs available. Try a structural similarity search.
