| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 23rd, 2008 | 35 | Yes |
Popular Name: 5-[2-(ethyl-methyl-oxo-BLAHyl)ethoxy]naphthalene-1-carboxylic 5-[2-(ethyl-methyl-oxo-BLAHyl)et…
| 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) | 4.06 | 12.58 | -63.68 | 0 | 8 | -1 | 102 | 467.505 | 6 | ↓ |
| Lo Low (pH 4.5-6) | 4.06 | 12.92 | -88.08 | 1 | 8 | 0 | 103 | 468.513 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q72547-1-V | Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral | Viruses | 60 | 0.29 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q72547_9HIV1 | Q72547 | Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 | 550 | 0.25 | Binding ≤ 1μM |
| Q72547_9HIV1 | Q72547 | Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 | 550 | 0.25 | Binding ≤ 10μM |
| 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) | 2.20 | 0.16 | -29.24 | 0 | 8 | 0 | 87 | 441.491 | 5 | ↓ |
| Lo Low (pH 4.5-6) | 2.20 | 0.35 | -60.4 | 1 | 8 | 1 | 88 | 442.499 | 5 | ↓ |
Popular Name: chloro-ethyl-methyl-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]BLAHone chloro-ethyl-methyl-[2-(1-oxidoq…
| 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) | 3.22 | -0.25 | -28.67 | 0 | 8 | 0 | 87 | 475.936 | 5 | ↓ |
Popular Name: ethyl-fluoro-methyl-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]BLAHone ethyl-fluoro-methyl-[2-(1-oxidoq…
| 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) | 2.70 | 0.6 | -29.62 | 0 | 8 | 0 | 87 | 459.481 | 5 | ↓ |
