| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 10th, 2009 | 47 | 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) | 7.85 | 15.04 | -236.33 | 8 | 8 | 4 | 104 | 675.705 | 16 | ↓ |
| Hi High (pH 8-9.5) | 7.85 | 13.3 | -86.33 | 6 | 8 | 2 | 98 | 673.689 | 16 | ↓ |
| Hi High (pH 8-9.5) | 7.85 | 13.3 | -92.7 | 6 | 8 | 2 | 98 | 673.689 | 16 | ↓ |
| Hi High (pH 8-9.5) | 7.85 | 12.91 | -56.04 | 5 | 8 | 1 | 97 | 672.681 | 16 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50420-1-O | Trypanosoma Brucei Brucei (cluster #1 Of 7), Other | Other | 1 | 0.27 | Functional ≤ 10μM |
| Z50422-3-O | Entamoeba Histolytica (cluster #3 Of 5), Other | Other | 5000 | 0.16 | Functional ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 147 | 0.20 | Functional ≤ 10μM |
| Z50460-4-O | Leishmania Major (cluster #4 Of 4), Other | Other | 3000 | 0.16 | Functional ≤ 10μM |
| Z80156-2-O | HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 4), Other | Other | 142 | 0.20 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50422 | Z50422 | Entamoeba Histolytica | 5000 | 0.16 | Functional ≤ 10μM |
| Z50460 | Z50460 | Leishmania Major | 3000 | 0.16 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 121 | 0.21 | Functional ≤ 10μM |
| Z50420 | Z50420 | Trypanosoma Brucei Brucei | 1.4 | 0.26 | Functional ≤ 10μM |
| Z80156 | Z80156 | HL-60 (Promyeloblast Leukemia Cells) | 142 | 0.20 | ADME/T ≤ 10μM |
