| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 29th, 2005 | 28 | Yes |
Popular Name: 4-[5-(4-methoxy-3-methyl-phenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide 4-[5-(4-methoxy-3-methyl-phenyl)…
| 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) | 3.60 | 4.68 | -12.95 | 2 | 6 | 0 | 87 | 411.405 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH1-1-E | Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic | Eukaryotes | 6 | 0.41 | Binding ≤ 10μM |
| PGH2-4-E | Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic | Eukaryotes | 3 | 0.43 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 5.9 | 0.41 | Binding ≤ 1μM |
| PGH2_MOUSE | Q05769 | Cyclooxygenase-2, Mouse | 3.3 | 0.42 | Binding ≤ 1μM |
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 9.3 | 0.40 | Binding ≤ 1μM |
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 5.9 | 0.41 | Binding ≤ 10μM |
| PGH2_MOUSE | Q05769 | Cyclooxygenase-2, Mouse | 3.3 | 0.42 | Binding ≤ 10μM |
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 9.3 | 0.40 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| COX reactions | |
| Nicotinamide salvaging | |
| Synthesis of 15-eicosatetraenoic acid derivatives | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
