| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 23rd, 2008 | 23 | Yes |
Popular Name: 6-[(3-chloro-2-fluoro-phenyl)methyl]-4-oxo-1H-quinoline-3-carboxylic 6-[(3-chloro-2-fluoro-phenyl)met…
| 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) | 2.89 | 10.68 | -81.09 | 1 | 4 | -1 | 73 | 330.722 | 3 | ↓ |
| Lo Low (pH 4.5-6) | 2.89 | 8.21 | -46.45 | 2 | 4 | 0 | 76 | 331.73 | 3 | ↓ |
| Lo Low (pH 4.5-6) | 4.19 | 8.83 | -47.72 | 2 | 4 | 0 | 74 | 331.73 | 3 | ↓ |
| 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 | 44 | 0.45 | Binding ≤ 10μM |
| Z50607-3-O | Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other | Other | 805 | 0.37 | Functional ≤ 10μM |
| Z80295-8-O | MT4 (Lymphocytes) (cluster #8 Of 8), Other | Other | 805 | 0.37 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q7ZJM1_9HIV1 | Q7ZJM1 | Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 | 43.5 | 0.45 | Binding ≤ 1μM |
| Q7ZJM1_9HIV1 | Q7ZJM1 | Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 | 43.5 | 0.45 | Binding ≤ 10μM |
| Z50607 | Z50607 | Human Immunodeficiency Virus 1 | 805 | 0.37 | Functional ≤ 10μM |
| Z80295 | Z80295 | MT4 (Lymphocytes) | 805.2 | 0.37 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.
