| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| January 23rd, 2006 | 21 | No |
| 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) | 3.47 | 7.18 | -11.04 | 1 | 4 | 0 | 50 | 283.327 | 5 | ↓ |
| Hi High (pH 8-9.5) | 3.47 | 8.14 | -43.86 | 0 | 4 | -1 | 53 | 282.319 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| LOX5-6-E | Arachidonate 5-lipoxygenase (cluster #6 Of 6), Eukaryotic | Eukaryotes | 80 | 0.47 | Binding ≤ 10μM |
| PGH1-2-E | Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic | Eukaryotes | 3200 | 0.37 | Binding ≤ 10μM |
| PGH2-1-E | Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic | Eukaryotes | 3200 | 0.37 | Binding ≤ 10μM |
| Z50587-4-O | Homo Sapiens (cluster #4 Of 9), Other | Other | 40 | 0.49 | Functional ≤ 10μM |
| Z80419-1-O | RBL-1 (Basophilic Leukemia Cells) (cluster #1 Of 2), Other | Other | 100 | 0.47 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| LOX5_HUMAN | P09917 | Arachidonate 5-lipoxygenase, Human | 110 | 0.46 | Binding ≤ 1μM |
| LOX5_HUMAN | P09917 | Arachidonate 5-lipoxygenase, Human | 110 | 0.46 | Binding ≤ 10μM |
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 3200 | 0.37 | Binding ≤ 10μM |
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 3200 | 0.37 | Binding ≤ 10μM |
| Z50587 | Z50587 | Homo Sapiens | 100 | 0.47 | Functional ≤ 10μM |
| Z80419 | Z80419 | RBL-1 (Basophilic Leukemia Cells) | 100 | 0.47 | 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) |
