| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 23rd, 2009 | 37 | Yes |
None
| 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) | 6.62 | 12.09 | -45.06 | 0 | 7 | -1 | 115 | 521.659 | 6 | ↓ |
| Mid Mid (pH 6-8) | 6.62 | 12.09 | -14.58 | 1 | 7 | 0 | 113 | 522.667 | 6 | ↓ |
| 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 | 0 | 0.00 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q72874_9HIV1 | Q72874 | Human Immunodeficiency Virus Type 1 Protease, 9hiv1 | 0.2 | 0.37 | Binding ≤ 1μM |
| Q72874_9HIV1 | Q72874 | Human Immunodeficiency Virus Type 1 Protease, 9hiv1 | 0.2 | 0.37 | Binding ≤ 10μM |
![4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-2,4-quinone](http://zinc12.docking.org/img/rings/67009.gif)
![N-[3-[(2,4-diketo-4a,5,6,7,8,9,10,10a-octahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide](http://zinc12.docking.org/img/rings/67008.gif)
