| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 25th, 2008 | 20 | 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) | 2.78 | 3.29 | -6.48 | 1 | 5 | 0 | 57 | 284.352 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| therap | antimalarial, antiinflammatory | MicroSource World Drugs |
| PUBCHEM_PATENT_ID | EP0290959A2; EP0362730A1; EP0362810B1; EP0428773A1; EP0456149A1; EP0479970A1; EP0535719A2; EP0535719A3; EP0736535A1; EP0736535B1; EP0882037A1; EP0974354A1; EP0974593A1; EP0974594A1; EP1021438A1; EP1028722A1; EP1034794A1; EP1043988A1; US4791135; US4816478 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50425-1-O | Plasmodium Falciparum (cluster #1 Of 22), Other | Other | 56 | 0.51 | Functional ≤ 10μM |
| Z50426-3-O | Plasmodium Falciparum (isolate K1 / Thailand) (cluster #3 Of 9), Other | Other | 6 | 0.58 | Functional ≤ 10μM |
| Z50436-3-O | Filobasidiella Neoformans (cluster #3 Of 3), Other | Other | 280 | 0.46 | Functional ≤ 10μM |
| Z50442-2-O | Candida Albicans (cluster #2 Of 4), Other | Other | 880 | 0.42 | Functional ≤ 10μM |
| Z80156-3-O | HL-60 (Promyeloblast Leukemia Cells) (cluster #3 Of 12), Other | Other | 2900 | 0.39 | Functional ≤ 10μM |
| Z80482-1-O | SK-MEL-2 (Melanoma Cells) (cluster #1 Of 4), Other | Other | 750 | 0.43 | Functional ≤ 10μM |
| Z80493-2-O | SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other | Other | 850 | 0.42 | Functional ≤ 10μM |
| Z80600-2-O | XF498 (Glioma Cells) (cluster #2 Of 2), Other | Other | 540 | 0.44 | Functional ≤ 10μM |
| Z80682-6-O | A549 (Lung Carcinoma Cells) (cluster #6 Of 11), Other | Other | 630 | 0.43 | Functional ≤ 10μM |
| Z81057-2-O | HUVEC (Umbilical Vein Endothelial Cells) (cluster #2 Of 4), Other | Other | 8910 | 0.35 | Functional ≤ 10μM |
| Z81072-2-O | Jurkat (Acute Leukemic T-cells) (cluster #2 Of 10), Other | Other | 650 | 0.43 | Functional ≤ 10μM |
| Z81335-2-O | HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other | Other | 460 | 0.44 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80682 | Z80682 | A549 (Lung Carcinoma Cells) | 630 | 0.43 | Functional ≤ 10μM |
| Z50442 | Z50442 | Candida Albicans | 880 | 0.42 | Functional ≤ 10μM |
| Z50436 | Z50436 | Filobasidiella Neoformans | 280 | 0.46 | Functional ≤ 10μM |
| Z81335 | Z81335 | HCT-15 (Colon Adenocarcinoma Cells) | 460 | 0.44 | Functional ≤ 10μM |
| Z80156 | Z80156 | HL-60 (Promyeloblast Leukemia Cells) | 1560 | 0.41 | Functional ≤ 10μM |
| Z81057 | Z81057 | HUVEC (Umbilical Vein Endothelial Cells) | 8910 | 0.35 | Functional ≤ 10μM |
| Z81072 | Z81072 | Jurkat (Acute Leukemic T-cells) | 650 | 0.43 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 0.3 | 0.67 | Functional ≤ 10μM |
| Z50426 | Z50426 | Plasmodium Falciparum (isolate K1 / Thailand) | 0.49 | 0.65 | Functional ≤ 10μM |
| Z80482 | Z80482 | SK-MEL-2 (Melanoma Cells) | 750 | 0.43 | Functional ≤ 10μM |
| Z80493 | Z80493 | SK-OV-3 (Ovarian Carcinoma Cells) | 850 | 0.42 | Functional ≤ 10μM |
| Z80600 | Z80600 | XF498 (Glioma Cells) | 540 | 0.44 | Functional ≤ 10μM |
