| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 8th, 2009 | 41 | No |
| 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) | 7.61 | 12.25 | -165 | 6 | 7 | 3 | 87 | 589.547 | 10 | ↓ |
| Hi High (pH 8-9.5) | 7.61 | 11.51 | -72.02 | 4 | 7 | 1 | 85 | 587.531 | 10 | ↓ |
| Hi High (pH 8-9.5) | 7.61 | 10.48 | -37.08 | 4 | 7 | 1 | 82 | 587.531 | 10 | ↓ |
| Mid Mid (pH 6-8) | 7.61 | 11.88 | -114.28 | 5 | 7 | 2 | 86 | 588.539 | 10 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50420-1-O | Trypanosoma Brucei Brucei (cluster #1 Of 7), Other | Other | 218 | 0.23 | Functional ≤ 10μM |
| Z50422-3-O | Entamoeba Histolytica (cluster #3 Of 5), Other | Other | 5000 | 0.18 | Functional ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 791 | 0.21 | Functional ≤ 10μM |
| Z80156-2-O | HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 4), Other | Other | 9470 | 0.17 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50422 | Z50422 | Entamoeba Histolytica | 5000 | 0.18 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 618 | 0.21 | Functional ≤ 10μM |
| Z50420 | Z50420 | Trypanosoma Brucei Brucei | 218 | 0.23 | Functional ≤ 10μM |
| Z80156 | Z80156 | HL-60 (Promyeloblast Leukemia Cells) | 9470 | 0.17 | ADME/T ≤ 10μM |
