| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 9th, 2004 | 16 | 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) | 2.35 | 1.29 | -9.17 | 2 | 3 | 0 | 42 | 229.205 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CLTR2-1-E | Cysteinyl Leukotriene Receptor 2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 700 | 0.54 | Binding ≤ 10μM |
| LOX5-5-E | Arachidonate 5-lipoxygenase (cluster #5 Of 6), Eukaryotic | Eukaryotes | 890 | 0.53 | Binding ≤ 10μM |
| LT4R1-1-E | Leukotriene B4 Receptor 1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 700 | 0.54 | Binding ≤ 10μM |
| PGH1-3-E | Cyclooxygenase-1 (cluster #3 Of 6), Eukaryotic | Eukaryotes | 800 | 0.53 | Binding ≤ 10μM |
| PGH2-3-E | Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic | Eukaryotes | 1300 | 0.52 | Binding ≤ 10μM |
| LOX5-3-E | Arachidonate 5-lipoxygenase (cluster #3 Of 7), Eukaryotic | Eukaryotes | 750 | 0.54 | Functional ≤ 10μM |
| PGH1-1-E | Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 5000 | 0.46 | Functional ≤ 10μM |
| PGH2-1-E | Cyclooxygenase-2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 5000 | 0.46 | Functional ≤ 10μM |
| Z50594-6-O | Mus Musculus (cluster #6 Of 9), Other | Other | 8500 | 0.44 | Functional ≤ 10μM |
| Z50597-3-O | Rattus Norvegicus (cluster #3 Of 12), Other | Other | 5000 | 0.46 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| LOX5_RAT | P12527 | Arachidonate 5-lipoxygenase, Rat | 1000 | 0.53 | Binding ≤ 1μM |
| PGH1_RAT | Q63921 | Cyclooxygenase-1, Rat | 800 | 0.53 | Binding ≤ 1μM |
| PGH2_RAT | P35355 | Cyclooxygenase-2, Rat | 800 | 0.53 | Binding ≤ 1μM |
| CLTR2_HUMAN | Q9NS75 | Cysteinyl Leukotriene Receptor 2, Human | 700 | 0.54 | Binding ≤ 1μM |
| LT4R1_HUMAN | Q15722 | Leukotriene B4 Receptor 1, Human | 700 | 0.54 | Binding ≤ 1μM |
| LOX5_RAT | P12527 | Arachidonate 5-lipoxygenase, Rat | 1000 | 0.53 | Binding ≤ 10μM |
| LOX5_HUMAN | P09917 | Arachidonate 5-lipoxygenase, Human | 3000 | 0.48 | Binding ≤ 10μM |
| PGH1_RAT | Q63921 | Cyclooxygenase-1, Rat | 6000 | 0.46 | Binding ≤ 10μM |
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 5800 | 0.46 | Binding ≤ 10μM |
| PGH1_SHEEP | P05979 | Cyclooxygenase-1, Sheep | 1300 | 0.52 | Binding ≤ 10μM |
| PGH2_SHEEP | P79208 | Cyclooxygenase-2, Sheep | 1300 | 0.52 | Binding ≤ 10μM |
| PGH2_RAT | P35355 | Cyclooxygenase-2, Rat | 6000 | 0.46 | Binding ≤ 10μM |
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 5800 | 0.46 | Binding ≤ 10μM |
| CLTR2_HUMAN | Q9NS75 | Cysteinyl Leukotriene Receptor 2, Human | 700 | 0.54 | Binding ≤ 10μM |
| LT4R1_HUMAN | Q15722 | Leukotriene B4 Receptor 1, Human | 700 | 0.54 | Binding ≤ 10μM |
| LOX5_HUMAN | P09917 | Arachidonate 5-lipoxygenase, Human | 6800 | 0.45 | Functional ≤ 10μM |
| PGH1_RAT | Q63921 | Cyclooxygenase-1, Rat | 5000 | 0.46 | Functional ≤ 10μM |
| PGH2_RAT | P35355 | Cyclooxygenase-2, Rat | 5000 | 0.46 | Functional ≤ 10μM |
| Z50594 | Z50594 | Mus Musculus | 8500 | 0.44 | Functional ≤ 10μM |
| Z50597 | Z50597 | Rattus Norvegicus | 5000 | 0.46 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| COX reactions | |
| G alpha (q) signalling events | |
| Leukotriene receptors | |
| 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) |
