| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 6th, 2009 | 49 | 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) | 4.26 | 9.31 | -59.97 | 7 | 11 | 1 | 168 | 671.863 | 13 | ↓ |
| Hi High (pH 8-9.5) | 4.26 | 7.25 | -24.96 | 6 | 11 | 0 | 167 | 670.855 | 13 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q4U254-2-V | Human Rhinovirus A Protease (cluster #2 Of 3), Viral | Viruses | 0 | 0.00 | Binding ≤ 10μM |
| Q72874-1-V | Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral | Viruses | 0 | 0.00 | Binding ≤ 10μM |
| Z80052-1-O | C8166 (Leukemic T-cells) (cluster #1 Of 3), Other | Other | 2 | 0.25 | Functional ≤ 10μM |
| Z80183-1-O | JM1 (B-cell Leukemia Cells) (cluster #1 Of 1), Other | Other | 3 | 0.24 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q72874_9HIV1 | Q72874 | Human Immunodeficiency Virus Type 1 Protease, 9hiv1 | 0.12 | 0.28 | Binding ≤ 1μM |
| Q4U254_9ENTO | Q4U254 | Human Rhinovirus A Protease, 9ento | 0.12 | 0.28 | Binding ≤ 1μM |
| Q72874_9HIV1 | Q72874 | Human Immunodeficiency Virus Type 1 Protease, 9hiv1 | 0.12 | 0.28 | Binding ≤ 10μM |
| Q4U254_9ENTO | Q4U254 | Human Rhinovirus A Protease, 9ento | 0.12 | 0.28 | Binding ≤ 10μM |
| Z80052 | Z80052 | C8166 (Leukemic T-cells) | 2 | 0.25 | Functional ≤ 10μM |
| Z80183 | Z80183 | JM1 (B-cell Leukemia Cells) | 2.5 | 0.25 | Functional ≤ 10μM |
