| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 14th, 2010 | 23 | No |
Popular Name: (E)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxy-phenyl)prop-2-en-1-one (E)-3-(1,3-benzodioxol-5-yl)-1-(…
| 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) | 3.12 | 1.77 | -12.46 | 2 | 6 | 0 | 85 | 314.293 | 4 | ↓ |
| Hi High (pH 8-9.5) | 3.12 | 2.54 | -46.46 | 1 | 6 | -1 | 88 | 313.285 | 4 | ↓ |
| Hi High (pH 8-9.5) | 3.12 | 2.54 | -50.93 | 1 | 6 | -1 | 88 | 313.285 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50457-1-O | Leishmania Amazonensis (cluster #1 Of 3), Other | Other | 4100 | 0.33 | Functional ≤ 10μM |
| Z50458-4-O | Leishmania Braziliensis (cluster #4 Of 4), Other | Other | 8600 | 0.31 | Functional ≤ 10μM |
| Z50466-7-O | Trypanosoma Cruzi (cluster #7 Of 8), Other | Other | 9400 | 0.31 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50457 | Z50457 | Leishmania Amazonensis | 4100 | 0.33 | Functional ≤ 10μM |
| Z50458 | Z50458 | Leishmania Braziliensis | 8600 | 0.31 | Functional ≤ 10μM |
| Z50466 | Z50466 | Trypanosoma Cruzi | 9400 | 0.31 | Functional ≤ 10μM |
