| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 29th, 2010 | 26 | Yes |
Popular Name: 4-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)isoxazol-5-amine 4-(4-methoxyphenyl)-3-(3,4,5-tri…
| 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) | 3.11 | 4.19 | -11.43 | 2 | 7 | 0 | 89 | 356.378 | 6 | ↓ |
| Lo Low (pH 4.5-6) | 3.11 | 4.17 | -35.87 | 3 | 7 | 1 | 90 | 357.386 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80186-6-O | K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other | Other | 40 | 0.40 | Functional ≤ 10μM |
| Z80390-1-O | PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other | Other | 3030 | 0.30 | Functional ≤ 10μM |
| Z80682-1-O | A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other | Other | 4490 | 0.29 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80682 | Z80682 | A549 (Lung Carcinoma Cells) | 4490 | 0.29 | Functional ≤ 10μM |
| Z80186 | Z80186 | K562 (Erythroleukemia Cells) | 40 | 0.40 | Functional ≤ 10μM |
| Z80390 | Z80390 | PC-3 (Prostate Carcinoma Cells) | 3030 | 0.30 | Functional ≤ 10μM |
