| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 25th, 2004 | 26 | No |
Popular Name: 3-[3-[(2R,4aR,8aR)-decalin-2-yl]propyl]-1,4-diketo-naphthalen-2-olate 3-[3-[(2R,4aR,8aR)-decalin-2-yl]…
| 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) | 5.65 | 12.75 | -41.49 | 0 | 3 | -1 | 57 | 351.466 | 4 | ↓ |
| Mid Mid (pH 6-8) | 4.76 | 0.46 | -8.83 | 0 | 3 | 0 | 51 | 352.474 | 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 | 8500 | 0.27 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q72874_9HIV1 | Q72874 | Human Immunodeficiency Virus Type 1 Protease, 9hiv1 | 8500 | 0.27 | Binding ≤ 10μM |
