| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 5th, 2009 | 23 | Yes |
Popular Name: 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-sec-butoxy-furan-2-one 5,5-dimethyl-4-(4-methylsulfonyl…
| 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) | 3.10 | 6.87 | -17.09 | 0 | 5 | 0 | 70 | 338.425 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH1-5-E | Cyclooxygenase-1 (cluster #5 Of 6), Eukaryotic | Eukaryotes | 10000 | 0.30 | Binding ≤ 10μM |
| PGH2-7-E | Cyclooxygenase-2 (cluster #7 Of 8), Eukaryotic | Eukaryotes | 40 | 0.45 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 40 | 0.45 | Binding ≤ 1μM |
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 10000 | 0.30 | Binding ≤ 10μM |
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 40 | 0.45 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| COX reactions | |
| Nicotinamide salvaging | |
| Synthesis of 15-eicosatetraenoic acid derivatives | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
