| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 30th, 2008 | 30 | No |
Popular Name: 3-[(E)-[5-[(2,3-dihydroxyphenyl)methyleneamino]-1-naphthyl]iminomethyl]benzene-1,2-diol 3-[(E)-[5-[(2,3-dihydroxyphenyl)…
| 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) | 4.59 | 4.68 | -16.46 | 4 | 6 | 0 | 106 | 398.418 | 4 | ↓ |
| Hi High (pH 8-9.5) | 4.59 | 5.37 | -97.83 | 2 | 6 | -2 | 111 | 396.402 | 4 | ↓ |
| Hi High (pH 8-9.5) | 4.59 | 4.42 | -52.78 | 3 | 6 | -1 | 108 | 397.41 | 4 | ↓ |
| Hi High (pH 8-9.5) | 4.59 | 5.6 | -58.06 | 3 | 6 | -1 | 108 | 397.41 | 4 | ↓ |
| Hi High (pH 8-9.5) | 4.59 | 4.42 | -54.21 | 3 | 6 | -1 | 108 | 397.41 | 4 | ↓ |
| Lo Low (pH 4.5-6) | 4.59 | 4.46 | -44.15 | 5 | 6 | 1 | 107 | 399.426 | 4 | ↓ |
| Lo Low (pH 4.5-6) | 4.59 | 3.88 | -40.94 | 5 | 6 | 1 | 107 | 399.426 | 4 | ↓ |
| Lo Low (pH 4.5-6) | 4.59 | 5.06 | -15.53 | 5 | 6 | 0 | 107 | 399.426 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q9N6S8-2-E | Falcipain 2 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 4600 | 0.25 | Binding ≤ 10μM |
| Q9NBA7-2-E | Cysteine Protease Falcipain-3 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 5800 | 0.24 | Binding ≤ 10μM |
| Z50425-11-O | Plasmodium Falciparum (cluster #11 Of 22), Other | Other | 6900 | 0.24 | Functional ≤ 10μM |
| Z50459-1-O | Leishmania Donovani (cluster #1 Of 8), Other | Other | 8800 | 0.24 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q9NBA7_PLAFA | Q9NBA7 | Cysteine Protease Falcipain-3, Plafa | 5800 | 0.24 | Binding ≤ 10μM |
| Q9N6S8_PLAFA | Q9N6S8 | Falcipain 2, Plafa | 4600 | 0.25 | Binding ≤ 10μM |
| Z50459 | Z50459 | Leishmania Donovani | 8800 | 0.24 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 6600 | 0.24 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.