| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 14th, 2008 | 23 | Yes |
Popular Name: 4-hydroxy-N-thiazol-2-yl-8-(trifluoromethyl)quinoline-3-carboxamide 4-hydroxy-N-thiazol-2-yl-8-(trif…
| 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) | 1.43 | 6.34 | -14.33 | 2 | 5 | 0 | 75 | 339.298 | 3 | ↓ |
| Mid Mid (pH 6-8) | 2.73 | 6.16 | -53.1 | 1 | 5 | -1 | 78 | 338.29 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH1-1-E | Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic | Eukaryotes | 2800 | 0.34 | Binding ≤ 10μM |
| PGH2-8-E | Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic | Eukaryotes | 2800 | 0.34 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH1_BOVIN | O62664 | Cyclooxygenase-1, Bovin | 2800 | 0.34 | Binding ≤ 10μM |
| PGH2_BOVIN | O62698 | Cyclooxygenase-2, Bovin | 2800 | 0.34 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| COX reactions | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
