| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 25th, 2008 | 24 | No |
Popular Name: 1-[(5Z)-5-[(4-hydroxy-3,5-diisopropyl-phenyl)methylene]-4-oxo-thiazol-2-yl]guanidine 1-[(5Z)-5-[(4-hydroxy-3,5-diisop…
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| 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) | 2.81 | 5.37 | -44.82 | 4 | 6 | -1 | 114 | 345.448 | 5 | ↓ |
| Mid Mid (pH 6-8) | 3.67 | 5.45 | -45.2 | 4 | 6 | -1 | 112 | 345.448 | 4 | ↓ |
| Mid Mid (pH 6-8) | 3.67 | 5.83 | -14.83 | 5 | 6 | 0 | 115 | 346.456 | 4 | ↓ |
| Mid Mid (pH 6-8) | 3.67 | 5.87 | -37.92 | 4 | 6 | -1 | 112 | 345.448 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH1-1-E | Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic | Eukaryotes | 2700 | 0.32 | Binding ≤ 10μM |
| PGH2-1-E | Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic | Eukaryotes | 190 | 0.39 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH1_SHEEP | P05979 | Cyclooxygenase-1, Sheep | 220 | 0.39 | Binding ≤ 1μM |
| PGH2_MOUSE | Q05769 | Cyclooxygenase-2, Mouse | 190 | 0.39 | Binding ≤ 1μM |
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 2700 | 0.32 | Binding ≤ 10μM |
| PGH1_SHEEP | P05979 | Cyclooxygenase-1, Sheep | 220 | 0.39 | Binding ≤ 10μM |
| PGH2_MOUSE | Q05769 | Cyclooxygenase-2, Mouse | 190 | 0.39 | Binding ≤ 10μM |
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 1800 | 0.34 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| COX reactions | |
| Nicotinamide salvaging | |
| Synthesis of 15-eicosatetraenoic acid derivatives | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
