| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 6th, 2009 | 31 | 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) | 2.87 | 7.25 | -22.69 | 2 | 7 | 0 | 90 | 415.449 | 5 | ↓ |
| Lo Low (pH 4.5-6) | 2.87 | 7.61 | -47.06 | 3 | 7 | 1 | 91 | 416.457 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50417-3-O | Leishmania Infantum (cluster #3 Of 4), Other | Other | 1300 | 0.27 | Functional ≤ 10μM |
| Z80548-3-O | THP-1 (Acute Monocytic Leukemia Cells) (cluster #3 Of 4), Other | Other | 2100 | 0.26 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50417 | Z50417 | Leishmania Infantum | 1300 | 0.27 | Functional ≤ 10μM |
| Z80548 | Z80548 | THP-1 (Acute Monocytic Leukemia Cells) | 2100 | 0.26 | ADME/T ≤ 10μM |
