| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 8th, 2008 | 21 | Yes |
| 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) | 4.64 | 11.07 | -37.98 | 2 | 1 | 1 | 17 | 272.371 | 2 | ↓ |
| Hi High (pH 8-9.5) | 4.64 | 10.27 | -4.35 | 1 | 1 | 0 | 12 | 271.363 | 2 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH2-3-E | Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic | Eukaryotes | 32 | 0.50 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH2_MOUSE | Q05769 | Cyclooxygenase-2, Mouse | 32.4 | 0.50 | Binding ≤ 1μM |
| PGH2_MOUSE | Q05769 | Cyclooxygenase-2, Mouse | 32.4 | 0.50 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Nicotinamide salvaging | |
| Synthesis of 15-eicosatetraenoic acid derivatives | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
