| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 5th, 2006 | 26 | No |
Popular Name: 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione 1-(3,4-Dihydroxyphenyl)-7-(4-hyd…
| 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) | 2.00 | 5.08 | -23.37 | 3 | 6 | 0 | 104 | 354.358 | 7 | ↓ |
| Hi High (pH 8-9.5) | 2.74 | 4.03 | -56.48 | 3 | 6 | -1 | 110 | 353.35 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q7ZJM1-1-V | Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral | Viruses | 9000 | 0.27 | Binding ≤ 10μM |
| Z103192-1-O | Trypanosoma Evansi (cluster #1 Of 2), Other | Other | 1100 | 0.32 | Functional ≤ 10μM |
| Z50420-1-O | Trypanosoma Brucei Brucei (cluster #1 Of 7), Other | Other | 870 | 0.33 | Functional ≤ 10μM |
| Z50460-1-O | Leishmania Major (cluster #1 Of 4), Other | Other | 4300 | 0.29 | Functional ≤ 10μM |
| Z50461-1-O | Leishmania Mexicana (cluster #1 Of 3), Other | Other | 3200 | 0.30 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q7ZJM1_9HIV1 | Q7ZJM1 | Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 | 9000 | 0.27 | Binding ≤ 10μM |
| Z50460 | Z50460 | Leishmania Major | 4300 | 0.29 | Functional ≤ 10μM |
| Z50461 | Z50461 | Leishmania Mexicana | 3200 | 0.30 | Functional ≤ 10μM |
| Z50420 | Z50420 | Trypanosoma Brucei Brucei | 1100 | 0.32 | Functional ≤ 10μM |
| Z103192 | Z103192 | Trypanosoma Evansi | 1100 | 0.32 | Functional ≤ 10μM |
