| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 21st, 2005 | 21 | No |
Popular Name: 4-amino-2-(3-methyl-2,6-dioxo-3-piperidyl)-isoindoline-1,3-dione 4-amino-2-(3-methyl-2,6-dioxo-3-…
| 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) | -0.09 | -2.28 | -13.63 | 3 | 7 | 0 | 111 | 287.275 | 1 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH1-3-E | Cyclooxygenase-1 (cluster #3 Of 6), Eukaryotic | Eukaryotes | 170 | 0.45 | Binding ≤ 10μM |
| PGH2-3-E | Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic | Eukaryotes | 1850 | 0.38 | Binding ≤ 10μM |
| Z100081-1-O | PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 1), Other | Other | 44 | 0.49 | Binding ≤ 10μM |
| Z50587-1-O | Homo Sapiens (cluster #1 Of 1), Other | Other | 216 | 0.44 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 170 | 0.45 | Binding ≤ 1μM |
| Z50587 | Z50587 | Homo Sapiens | 216 | 0.44 | Binding ≤ 1μM |
| Z100081 | Z100081 | PBMC (Peripheral Blood Mononuclear Cells) | 44 | 0.49 | Binding ≤ 1μM |
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 170 | 0.45 | Binding ≤ 10μM |
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 1850 | 0.38 | Binding ≤ 10μM |
| Z50587 | Z50587 | Homo Sapiens | 216 | 0.44 | Binding ≤ 10μM |
| Z100081 | Z100081 | PBMC (Peripheral Blood Mononuclear Cells) | 44 | 0.49 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| COX reactions | |
| Nicotinamide salvaging | |
| Synthesis of 15-eicosatetraenoic acid derivatives | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
