| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 8th, 2009 | 48 | 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) | 8.49 | 15.51 | -129.88 | 5 | 8 | 3 | 78 | 686.708 | 12 | ↓ |
| Hi High (pH 8-9.5) | 8.49 | 12.84 | -32.97 | 3 | 8 | 1 | 76 | 684.692 | 12 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50420-1-O | Trypanosoma Brucei Brucei (cluster #1 Of 7), Other | Other | 2 | 0.25 | Functional ≤ 10μM |
| Z50422-3-O | Entamoeba Histolytica (cluster #3 Of 5), Other | Other | 5000 | 0.15 | Functional ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 8 | 0.24 | Functional ≤ 10μM |
| Z50426-9-O | Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other | Other | 16 | 0.23 | Functional ≤ 10μM |
| Z80156-2-O | HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 4), Other | Other | 1480 | 0.17 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50422 | Z50422 | Entamoeba Histolytica | 5000 | 0.15 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 11 | 0.23 | Functional ≤ 10μM |
| Z50426 | Z50426 | Plasmodium Falciparum (isolate K1 / Thailand) | 16 | 0.23 | Functional ≤ 10μM |
| Z50420 | Z50420 | Trypanosoma Brucei Brucei | 1.8 | 0.26 | Functional ≤ 10μM |
| Z80156 | Z80156 | HL-60 (Promyeloblast Leukemia Cells) | 1480 | 0.17 | ADME/T ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.