| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 7th, 2005 | 26 | 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) | 2.56 | 9.97 | -13.56 | 1 | 5 | 0 | 89 | 362.466 | 7 | ↓ |
| Hi High (pH 8-9.5) | 2.56 | 10.78 | -47.53 | 0 | 5 | -1 | 91 | 361.458 | 7 | ↓ |
| Mid Mid (pH 6-8) | 3.15 | 9.97 | -45.27 | 1 | 5 | -1 | 94 | 361.458 | 6 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Molecular_Solubility | 4.646 | Bitter DB |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH2-7-E | Cyclooxygenase-2 (cluster #7 Of 8), Eukaryotic | Eukaryotes | 30 | 0.41 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH2_MOUSE | Q05769 | Cyclooxygenase-2, Mouse | 30 | 0.41 | Binding ≤ 1μM |
| PGH2_MOUSE | Q05769 | Cyclooxygenase-2, Mouse | 30 | 0.41 | Binding ≤ 10μM |
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 1600 | 0.31 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Nicotinamide salvaging | |
| Synthesis of 15-eicosatetraenoic acid derivatives | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
