| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 12th, 2010 | 48 | No |
| 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) | 5.38 | 17.12 | -62.52 | 1 | 6 | 1 | 48 | 635.832 | 1 | ↓ |
| Hi High (pH 8-9.5) | 5.38 | 14.63 | -14.57 | 0 | 6 | 0 | 47 | 634.824 | 1 | ↓ |
| Lo Low (pH 4.5-6) | 5.38 | 19.13 | -118.38 | 2 | 6 | 2 | 49 | 636.84 | 1 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 265 | 0.19 | Functional ≤ 10μM |
| Z81115-2-O | KB (Squamous Cell Carcinoma) (cluster #2 Of 3), Other | Other | 9000 | 0.15 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50425 | Z50425 | Plasmodium Falciparum | 1315 | 0.17 | Functional ≤ 10μM |
| Z81115 | Z81115 | KB (Squamous Cell Carcinoma) | 9000 | 0.15 | ADME/T ≤ 10μM |
