| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 24th, 2004 | 29 | Yes |
Popular Name: ethyl(hydroxy)BLAHquinone ethyl(hydroxy)BLAHquinone
| 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) | 1.89 | 5.41 | -13.93 | 1 | 8 | 0 | 100 | 392.367 | 1 | ↓ |
| Lo Low (pH 4.5-6) | 1.89 | 5.66 | -45.69 | 2 | 8 | 1 | 101 | 393.375 | 1 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TOP1-1-E | DNA Topoisomerase 1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 67 | 0.35 | Binding ≤ 10μM |
| TOP1-1-E | DNA Topoisomerase 1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 78 | 0.34 | Binding ≤ 10μM |
| Z80390-1-O | PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other | Other | 8 | 0.39 | Functional ≤ 10μM |
| Z81247-1-O | HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other | Other | 10 | 0.39 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TOP1_HUMAN | P11387 | DNA Topoisomerase I, Human | 30 | 0.36 | Binding ≤ 1μM |
| TOP1_HUMAN | P11387 | DNA Topoisomerase I, Human | 30 | 0.36 | Binding ≤ 10μM |
| Z81247 | Z81247 | HeLa (Cervical Adenocarcinoma Cells) | 9.6 | 0.39 | Functional ≤ 10μM |
| Z80390 | Z80390 | PC-3 (Prostate Carcinoma Cells) | 8.1 | 0.39 | Functional ≤ 10μM |
