| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 26th, 2008 | 23 | No |
Popular Name: (E)-3-(3,4-dihydroxyphenyl)-1-(2-ethoxy-5-methoxy-phenyl)prop-2-en-1-one (E)-3-(3,4-dihydroxyphenyl)-1-(2…
| 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) | 3.26 | 5.1 | -13.94 | 2 | 5 | 0 | 76 | 314.337 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| LOX5-1-E | Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic | Eukaryotes | 27 | 0.46 | Binding ≤ 10μM |
| PGH1-6-E | Cyclooxygenase-1 (cluster #6 Of 6), Eukaryotic | Eukaryotes | 2000 | 0.35 | Binding ≤ 10μM |
| PGH2-1-E | Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic | Eukaryotes | 2000 | 0.35 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| LOX5_RAT | P12527 | Arachidonate 5-lipoxygenase, Rat | 27 | 0.46 | Binding ≤ 1μM |
| LOX5_RAT | P12527 | Arachidonate 5-lipoxygenase, Rat | 27 | 0.46 | Binding ≤ 10μM |
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 2000 | 0.35 | Binding ≤ 10μM |
| PGH2_SHEEP | P79208 | Cyclooxygenase-2, Sheep | 2000 | 0.35 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| COX reactions | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
