| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 14th, 2009 | 31 | Yes |
Popular Name: 5-(2-tert-butylphenyl)sulfanyl-6-hydroxy-2,2-diphenyl-3H-pyran-4-one 5-(2-tert-butylphenyl)sulfanyl-6…
| 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) | 5.81 | 13.95 | -16.68 | 0 | 3 | 0 | 43 | 430.569 | 5 | ↓ |
| Hi High (pH 8-9.5) | 6.56 | 13.97 | -49.59 | 0 | 3 | -1 | 49 | 429.561 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q72874-2-V | Human Immunodeficiency Virus Type 1 Protease (cluster #2 Of 3), Viral | Viruses | 49 | 0.33 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q72874_9HIV1 | Q72874 | Human Immunodeficiency Virus Type 1 Protease, 9hiv1 | 49 | 0.33 | Binding ≤ 1μM |
| Q72874_9HIV1 | Q72874 | Human Immunodeficiency Virus Type 1 Protease, 9hiv1 | 49 | 0.33 | Binding ≤ 10μM |
