| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 26th, 2005 | 27 | Yes |
| 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) | 6.15 | 2.09 | -53.47 | 0 | 3 | -1 | 45 | 378.879 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Target | COX | Selleck Chemicals |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| LOX5-1-E | Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic | Eukaryotes | 230 | 0.34 | Binding ≤ 10μM |
| PGH1-1-E | Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic | Eukaryotes | 160 | 0.35 | Binding ≤ 10μM |
| PGH2-4-E | Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic | Eukaryotes | 370 | 0.33 | Binding ≤ 10μM |
| PTGES-1-E | Prostaglandin E Synthase (cluster #1 Of 2), Eukaryotic | Eukaryotes | 6700 | 0.27 | Binding ≤ 10μM |
| Q9BEG3-1-E | Arachidonate 5-lipoxygenase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 180 | 0.35 | Binding ≤ 10μM |
| Z81252-3-O | MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other | Other | 5500 | 0.27 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| LOX5_HUMAN | P09917 | Arachidonate 5-lipoxygenase, Human | 210 | 0.35 | Binding ≤ 1μM |
| Q9BEG3_BOVIN | Q9BEG3 | Arachidonate 5-lipoxygenase, Bovin | 180 | 0.35 | Binding ≤ 1μM |
| PGH1_BOVIN | O62664 | Cyclooxygenase-1, Bovin | 200 | 0.35 | Binding ≤ 1μM |
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 160 | 0.35 | Binding ≤ 1μM |
| PGH2_BOVIN | O62698 | Cyclooxygenase-2, Bovin | 210 | 0.35 | Binding ≤ 1μM |
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 160 | 0.35 | Binding ≤ 1μM |
| Q9BEG3_BOVIN | Q9BEG3 | Arachidonate 5-lipoxygenase, Bovin | 180 | 0.35 | Binding ≤ 10μM |
| LOX5_HUMAN | P09917 | Arachidonate 5-lipoxygenase, Human | 210 | 0.35 | Binding ≤ 10μM |
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 160 | 0.35 | Binding ≤ 10μM |
| PGH1_BOVIN | O62664 | Cyclooxygenase-1, Bovin | 200 | 0.35 | Binding ≤ 10μM |
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 160 | 0.35 | Binding ≤ 10μM |
| PGH2_BOVIN | O62698 | Cyclooxygenase-2, Bovin | 210 | 0.35 | Binding ≤ 10μM |
| PTGES_HUMAN | O14684 | Prostaglandin E Synthase, Human | 6000 | 0.27 | Binding ≤ 10μM |
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 5500 | 0.27 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| COX reactions | |
| Nicotinamide salvaging | |
| Synthesis of 15-eicosatetraenoic acid derivatives | |
| Synthesis of 5-eicosatetraenoic acids | |
| Synthesis of Leukotrienes (LT) and Eoxins (EX) | |
| Synthesis of Lipoxins (LX) | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
