| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 6th, 2010 | 36 | Yes |
Popular Name: [(3R,5R,8R)-3,8-diphenyl-1-pyrrolidin-1-yl-5-bicyclo[2.2.2]octanyl] [(3R,5R,8R)-3,8-diphenyl-1-pyrro…
| 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) | 4.75 | 14.4 | -99.52 | 3 | 5 | 2 | 55 | 490.688 | 7 | ↓ |
| Hi High (pH 8-9.5) | 4.75 | 12.26 | -43.28 | 2 | 5 | 1 | 54 | 489.68 | 7 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50426-3-O | Plasmodium Falciparum (isolate K1 / Thailand) (cluster #3 Of 9), Other | Other | 860 | 0.24 | Functional ≤ 10μM |
| Z50725-3-O | Trypanosoma Brucei Rhodesiense (cluster #3 Of 7), Other | Other | 1050 | 0.23 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50426 | Z50426 | Plasmodium Falciparum (isolate K1 / Thailand) | 860 | 0.24 | Functional ≤ 10μM |
| Z50725 | Z50725 | Trypanosoma Brucei Rhodesiense | 1050 | 0.23 | Functional ≤ 10μM |
