| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 23rd, 2008 | 24 | No |
Popular Name: (5Z)-5-[(3,5-ditert-butyl-4-hydroxy-phenyl)methylene]-2-methylsulfanyl-thiazol-4-one (5Z)-5-[(3,5-ditert-butyl-4-hydr…
| 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) | 5.81 | 7.56 | -11.13 | 1 | 3 | 0 | 50 | 363.548 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| LOX5-1-E | Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic | Eukaryotes | 650 | 0.36 | Binding ≤ 10μM |
| PGH1-2-E | Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic | Eukaryotes | 600 | 0.36 | Binding ≤ 10μM |
| PGH2-1-E | Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic | Eukaryotes | 1600 | 0.34 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| LOX5_RAT | P12527 | Arachidonate 5-lipoxygenase, Rat | 650 | 0.36 | Binding ≤ 1μM |
| PGH1_RAT | Q63921 | Cyclooxygenase-1, Rat | 600 | 0.36 | Binding ≤ 1μM |
| PGH2_RAT | P35355 | Cyclooxygenase-2, Rat | 600 | 0.36 | Binding ≤ 1μM |
| LOX5_RAT | P12527 | Arachidonate 5-lipoxygenase, Rat | 650 | 0.36 | Binding ≤ 10μM |
| PGH1_RAT | Q63921 | Cyclooxygenase-1, Rat | 600 | 0.36 | Binding ≤ 10μM |
| PGH2_MOUSE | Q05769 | Cyclooxygenase-2, Mouse | 1600 | 0.34 | Binding ≤ 10μM |
| PGH2_RAT | P35355 | Cyclooxygenase-2, Rat | 600 | 0.36 | Binding ≤ 10μM |
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 1800 | 0.34 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Nicotinamide salvaging | |
| Synthesis of 15-eicosatetraenoic acid derivatives | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
