| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 8th, 2010 | 31 | Yes |
Popular Name: 5-[(2S)-6-hydroxy-5-(2-isopropylphenyl)sulfanyl-4-oxo-2-phenyl-3H-pyran-2-yl]pentanoic 5-[(2S)-6-hydroxy-5-(2-isopropyl…
| 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) | 4.96 | 15.12 | -51.22 | 0 | 5 | -1 | 84 | 439.553 | 9 | ↓ |
| Mid Mid (pH 6-8) | 5.72 | 14.07 | -108.77 | 0 | 5 | -2 | 89 | 438.545 | 9 | ↓ |
| Lo Low (pH 4.5-6) | 5.72 | 13.46 | -56.27 | 1 | 5 | -1 | 87 | 439.553 | 9 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q72874-1-V | Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral | Viruses | 2 | 0.39 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q72874_9HIV1 | Q72874 | Human Immunodeficiency Virus Type 1 Protease, 9hiv1 | 1.8 | 0.39 | Binding ≤ 1μM |
| Q72874_9HIV1 | Q72874 | Human Immunodeficiency Virus Type 1 Protease, 9hiv1 | 1.8 | 0.39 | Binding ≤ 10μM |
