| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| August 1st, 2006 | 40 | No |
| 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) | 6.38 | 13.42 | -55.31 | 0 | 8 | -1 | 128 | 558.68 | 11 | ↓ |
| Lo Low (pH 4.5-6) | 6.38 | 13.91 | -45.33 | 1 | 8 | 0 | 130 | 559.688 | 11 | ↓ |
| Lo Low (pH 4.5-6) | 6.38 | 13.42 | -17.01 | 1 | 8 | 0 | 126 | 559.688 | 11 | ↓ |
| 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 |
| Q72874-1-V | Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral | Viruses | 490 | 0.22 | Binding ≤ 10μM |
| Q72874-1-V | Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral | Viruses | 130 | 0.24 | Functional ≤ 10μM |
| Q72874-1-V | Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral | Viruses | 490 | 0.22 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q72874_9HIV1 | Q72874 | Human Immunodeficiency Virus Type 1 Protease, 9hiv1 | 0.1 | 0.35 | Binding ≤ 1μM |
| Q72874_9HIV1 | Q72874 | Human Immunodeficiency Virus Type 1 Protease, 9hiv1 | 0.1 | 0.35 | Binding ≤ 10μM |
| Q72874_9HIV1 | Q72874 | Human Immunodeficiency Virus Type 1 Protease, 9hiv1 | 130 | 0.24 | Functional ≤ 10μM |
