| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 26th, 2008 | 27 | Yes |
Popular Name: ethyl-dihydroxy-BLAHdione ethyl-dihydroxy-BLAHdione
| 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) | 2.06 | 3.95 | -13.18 | 2 | 7 | 0 | 102 | 364.357 | 1 | ↓ |
| Lo Low (pH 4.5-6) | 2.06 | 4.2 | -42.97 | 3 | 7 | 1 | 103 | 365.365 | 1 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TOP1-1-E | DNA Topoisomerase 1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 900 | 0.31 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TOP1_HUMAN | P11387 | DNA Topoisomerase I, Human | 870 | 0.31 | Binding ≤ 1μM |
| TOP1_HUMAN | P11387 | DNA Topoisomerase I, Human | 870 | 0.31 | Binding ≤ 10μM |
