| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 8th, 2009 | 35 | Yes |
Popular Name: [(3S,5R,8R)-3,8-diphenyl-1-(1-piperidyl)-5-bicyclo[2.2.2]octanyl] [(3S,5R,8R)-3,8-diphenyl-1-(1-pi…
| 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) | 6.63 | 17.88 | -92.5 | 2 | 4 | 2 | 35 | 474.689 | 7 | ↓ |
| Hi High (pH 8-9.5) | 6.63 | 15.56 | -42.26 | 1 | 4 | 1 | 34 | 473.681 | 7 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50425-1-O | Plasmodium Falciparum (cluster #1 Of 22), Other | Other | 470 | 0.25 | Functional ≤ 10μM |
| Z50426-3-O | Plasmodium Falciparum (isolate K1 / Thailand) (cluster #3 Of 9), Other | Other | 740 | 0.25 | Functional ≤ 10μM |
| Z50725-3-O | Trypanosoma Brucei Rhodesiense (cluster #3 Of 7), Other | Other | 880 | 0.24 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50425 | Z50425 | Plasmodium Falciparum | 470 | 0.25 | Functional ≤ 10μM |
| Z50426 | Z50426 | Plasmodium Falciparum (isolate K1 / Thailand) | 470 | 0.25 | Functional ≤ 10μM |
| Z50725 | Z50725 | Trypanosoma Brucei Rhodesiense | 320 | 0.26 | Functional ≤ 10μM |
