| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 26th, 2008 | 25 | Yes |
Popular Name: hydroxy-methyl-BLAHdione hydroxy-methyl-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) | 1.53 | 5.84 | -13.16 | 1 | 6 | 0 | 81 | 334.331 | 0 | ↓ |
| Lo Low (pH 4.5-6) | 1.53 | 6.09 | -41.49 | 2 | 6 | 1 | 83 | 335.339 | 0 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TOP1-1-E | DNA Topoisomerase 1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 4000 | 0.30 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TOP1_HUMAN | P11387 | DNA Topoisomerase I, Human | 4000 | 0.30 | Binding ≤ 10μM |
