| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 17th, 2006 | 39 | Yes |
Popular Name: 4-hydroxy-3-[(4-hydroxy-2-oxo-chromen-3-yl)-(4-styrylphenyl)-methyl]-chromen-2-one 4-hydroxy-3-[(4-hydroxy-2-oxo-ch…
| 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) | 7.08 | 16.12 | -143.45 | 0 | 6 | -2 | 107 | 512.517 | 5 | ↓ |
| Mid Mid (pH 6-8) | 7.08 | 13.98 | -28.97 | 2 | 6 | 0 | 101 | 514.533 | 5 | ↓ |
| Mid Mid (pH 6-8) | 7.08 | 15.52 | -62.75 | 1 | 6 | -1 | 104 | 513.525 | 5 | ↓ |
| Mid Mid (pH 6-8) | 7.08 | 16.27 | -146.19 | 0 | 6 | -2 | 107 | 512.517 | 5 | ↓ |
| Lo Low (pH 4.5-6) | 7.08 | 14.91 | -27.01 | 2 | 6 | 0 | 101 | 514.533 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NQO1-1-E | Quinone Reductase 1) (cluster #1 Of 3), Eukaryotic | Eukaryotes | 350 | 0.23 | Binding ≤ 10μM |
| Q7ZJM1-1-V | Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral | Viruses | 9500 | 0.18 | Binding ≤ 10μM |
| Q7ZJM1-1-V | Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 1), Viral | Viruses | 9200 | 0.18 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NQO1_HUMAN | P15559 | Quinone Reductase 1), Human | 350 | 0.23 | Binding ≤ 1μM |
| Q7ZJM1_9HIV1 | Q7ZJM1 | Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 | 3700 | 0.19 | Binding ≤ 10μM |
| NQO1_HUMAN | P15559 | Quinone Reductase 1), Human | 350 | 0.23 | Binding ≤ 10μM |
| Q7ZJM1_9HIV1 | Q7ZJM1 | Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 | 5500 | 0.19 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Regulation of ornithine decarboxylase (ODC) |
