| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 1st, 2008 | 42 | 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) | 7.52 | 14.49 | -39.26 | 1 | 7 | 0 | 106 | 602.675 | 12 | ↓ |
| Mid Mid (pH 6-8) | 7.52 | 13.97 | -49.85 | 0 | 7 | -1 | 105 | 601.667 | 12 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CATE-1-E | Cathepsin E (cluster #1 Of 2), Eukaryotic | Eukaryotes | 9000 | 0.17 | Binding ≤ 10μM |
| PEPA-2-E | Pepsin A (cluster #2 Of 2), Eukaryotic | Eukaryotes | 2000 | 0.19 | Binding ≤ 10μM |
| 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 | 410 | 0.21 | Binding ≤ 10μM |
| Q72874-1-V | Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral | Viruses | 140 | 0.23 | Functional ≤ 10μM |
| Q72874-1-V | Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral | Viruses | 1700 | 0.19 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q72874_9HIV1 | Q72874 | Human Immunodeficiency Virus Type 1 Protease, 9hiv1 | 0.1 | 0.33 | Binding ≤ 1μM |
| CATE_HUMAN | P14091 | Cathepsin E, Human | 9000 | 0.17 | Binding ≤ 10μM |
| Q72874_9HIV1 | Q72874 | Human Immunodeficiency Virus Type 1 Protease, 9hiv1 | 0.1 | 0.33 | Binding ≤ 10μM |
| PEPA_HUMAN | P00790 | Pepsin A, Human | 2000 | 0.19 | Binding ≤ 10μM |
| Q72874_9HIV1 | Q72874 | Human Immunodeficiency Virus Type 1 Protease, 9hiv1 | 140 | 0.23 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| MHC class II antigen presentation |
