| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 5th, 2009 | 44 | 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) | 8.56 | 15.78 | -144.2 | 5 | 7 | 3 | 75 | 631.628 | 12 | ↓ |
| Hi High (pH 8-9.5) | 8.56 | 15.41 | -99.93 | 4 | 7 | 2 | 74 | 630.62 | 12 | ↓ |
| Hi High (pH 8-9.5) | 8.56 | 15.04 | -62.84 | 3 | 7 | 1 | 73 | 629.612 | 12 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50420-1-O | Trypanosoma Brucei Brucei (cluster #1 Of 7), Other | Other | 1 | 0.29 | Functional ≤ 10μM |
| Z50422-3-O | Entamoeba Histolytica (cluster #3 Of 5), Other | Other | 500 | 0.20 | Functional ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 790 | 0.19 | Functional ≤ 10μM |
| Z50460-4-O | Leishmania Major (cluster #4 Of 4), Other | Other | 6000 | 0.17 | Functional ≤ 10μM |
| Z80156-2-O | HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 4), Other | Other | 1180 | 0.19 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50422 | Z50422 | Entamoeba Histolytica | 500 | 0.20 | Functional ≤ 10μM |
| Z50460 | Z50460 | Leishmania Major | 6000 | 0.17 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 1085 | 0.19 | Functional ≤ 10μM |
| Z50420 | Z50420 | Trypanosoma Brucei Brucei | 0.9 | 0.29 | Functional ≤ 10μM |
| Z80156 | Z80156 | HL-60 (Promyeloblast Leukemia Cells) | 1180 | 0.19 | ADME/T ≤ 10μM |
