| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 12th, 2006 | 22 | Yes |
| 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) | 2.92 | 5.07 | -45.92 | 0 | 4 | -1 | 61 | 319.312 | 3 | ↓ |
| Mid Mid (pH 6-8) | 2.92 | 5.56 | -33.49 | 1 | 4 | 0 | 62 | 320.32 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z101865-1-O | Leishmania Chagasi (cluster #1 Of 1), Other | Other | 450 | 0.40 | Functional ≤ 10μM |
| Z50457-2-O | Leishmania Amazonensis (cluster #2 Of 3), Other | Other | 2120 | 0.36 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50457 | Z50457 | Leishmania Amazonensis | 2120 | 0.36 | Functional ≤ 10μM |
| Z101865 | Z101865 | Leishmania Chagasi | 450 | 0.40 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.