| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 5th, 2006 | 26 | Yes |
Popular Name: 6-(3,5-dimethylphenyl)-2-hydroxy-3-(2-isopropylphenyl)sulfanyl-pyran-4-one 6-(3,5-dimethylphenyl)-2-hydroxy…
| 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) | 6.05 | 12.55 | -50.93 | 0 | 3 | -1 | 53 | 365.474 | 4 | ↓ |
| Lo Low (pH 4.5-6) | 6.05 | 11.62 | -18.04 | 1 | 3 | 0 | 50 | 366.482 | 4 | ↓ |
| 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 | 15 | 0.42 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q72874_9HIV1 | Q72874 | Human Immunodeficiency Virus Type 1 Protease, 9hiv1 | 15 | 0.42 | Binding ≤ 1μM |
| Q72874_9HIV1 | Q72874 | Human Immunodeficiency Virus Type 1 Protease, 9hiv1 | 15 | 0.42 | Binding ≤ 10μM |
