In ZINC since | Heavy atoms | Benign functionality |
---|---|---|
March 6th, 2006 | 20 | 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) | 4.92 | 2.04 | -6.69 | 0 | 1 | 0 | 4 | 259.352 | 2 | ↓ |
Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
---|---|---|---|---|---|
PGH1-1-E | Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic | Eukaryotes | 2500 | 0.39 | Binding ≤ 10μM |
PGH2-4-E | Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic | Eukaryotes | 29 | 0.53 | Binding ≤ 10μM |
Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
---|---|---|---|---|---|
PGH2_MOUSE | Q05769 | Cyclooxygenase-2, Mouse | 28.7 | 0.53 | Binding ≤ 1μM |
PGH1_MOUSE | P22437 | Cyclooxygenase-1, Mouse | 2500 | 0.39 | Binding ≤ 10μM |
PGH2_MOUSE | Q05769 | Cyclooxygenase-2, Mouse | 28.7 | 0.53 | Binding ≤ 10μM |
Description | Species |
---|---|
COX reactions | |
Nicotinamide salvaging | |
Synthesis of 15-eicosatetraenoic acid derivatives | |
Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |