| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 3rd, 2009 | 43 | No |
Popular Name: (5-hydroxy-3,3-dimethyl-5-oxo-pentanoyl)oxy-isopropenyl-pentamethyl-BLAHcarboxylic (5-hydroxy-3,3-dimethyl-5-oxo-pe…
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) | 8.16 | 17.54 | -103.04 | 0 | 6 | -2 | 107 | 596.849 | 8 | ↓ |
| Lo Low (pH 4.5-6) | 8.16 | 16.41 | -51.97 | 1 | 6 | -1 | 104 | 597.857 | 8 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50607-8-O | Human Immunodeficiency Virus 1 (cluster #8 Of 10), Other | Other | 4500 | 0.17 | Functional ≤ 10μM |
| Z80897-2-O | H9 (T-lymphoid Cells) (cluster #2 Of 2), Other | Other | 4540 | 0.17 | Functional ≤ 10μM |
| Z80897-2-O | H9 (T-lymphoid Cells) (cluster #2 Of 2), Other | Other | 3 | 0.28 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80897 | Z80897 | H9 (T-lymphoid Cells) | 2.3 | 0.28 | Functional ≤ 10μM |
| Z50607 | Z50607 | Human Immunodeficiency Virus 1 | 2.3 | 0.28 | Functional ≤ 10μM |
| Z80897 | Z80897 | H9 (T-lymphoid Cells) | 2300 | 0.18 | ADME/T ≤ 10μM |
