| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 25th, 2008 | 31 | Yes |
| 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) | 1.31 | 6.66 | -51.1 | 1 | 9 | -1 | 131 | 421.385 | 4 | ↓ |
| Lo Low (pH 4.5-6) | 1.31 | 6.91 | -69.33 | 2 | 9 | 0 | 132 | 422.393 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TOP1-1-E | DNA Topoisomerase 1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 1118 | 0.27 | Binding ≤ 10μM |
| Z80166-1-O | HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other | Other | 2800 | 0.25 | Functional ≤ 10μM |
| Z80493-1-O | SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other | Other | 1200 | 0.27 | Functional ≤ 10μM |
| Z80495-1-O | SK-VLB (cluster #1 Of 1), Other | Other | 2100 | 0.26 | Functional ≤ 10μM |
| Z81115-2-O | KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other | Other | 250 | 0.30 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TOP1_HUMAN | P11387 | DNA Topoisomerase I, Human | 1118 | 0.27 | Binding ≤ 10μM |
| Z80166 | Z80166 | HT-29 (Colon Adenocarcinoma Cells) | 2800 | 0.25 | Functional ≤ 10μM |
| Z81115 | Z81115 | KB (Squamous Cell Carcinoma) | 250 | 0.30 | Functional ≤ 10μM |
| Z80493 | Z80493 | SK-OV-3 (Ovarian Carcinoma Cells) | 1200 | 0.27 | Functional ≤ 10μM |
| Z80495 | Z80495 | SK-VLB | 2100 | 0.26 | Functional ≤ 10μM |
