| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 25th, 2008 | 25 | No |
Popular Name: (3E,5E)-3,5-bis[(3,4-dihydroxyphenyl)methylene]piperidin-4-one (3E,5E)-3,5-bis[(3,4-dihydroxyph…
| 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) | 1.42 | -1.71 | -13.09 | 5 | 6 | 0 | 110 | 339.347 | 2 | ↓ |
| Hi High (pH 8-9.5) | 1.42 | -0.64 | -49.28 | 4 | 6 | -1 | 113 | 338.339 | 2 | ↓ |
| Mid Mid (pH 6-8) | 1.42 | -0.36 | -52.66 | 6 | 6 | 1 | 115 | 340.355 | 2 | ↓ |
| 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 | 200 | 0.38 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q7ZJM1_9HIV1 | Q7ZJM1 | Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 | 200 | 0.38 | Binding ≤ 1μM |
| Q7ZJM1_9HIV1 | Q7ZJM1 | Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 | 200 | 0.38 | Binding ≤ 10μM |
