| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 13th, 2009 | 26 | Yes |
Popular Name: N-[4-[2-phenyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanesulfonamide N-[4-[2-phenyl-5-(trifluoromethy…
| 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) | 3.70 | 6.38 | -15.66 | 1 | 5 | 0 | 64 | 381.379 | 5 | ↓ |
| Hi High (pH 8-9.5) | 3.70 | 6.45 | -37.14 | 0 | 5 | -1 | 66 | 380.371 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH2-4-E | Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic | Eukaryotes | 2900 | 0.30 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 2900 | 0.30 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Nicotinamide salvaging | |
| Synthesis of 15-eicosatetraenoic acid derivatives | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
