| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 24th, 2004 | 26 | 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) | 6.42 | 5.43 | -10.63 | 1 | 5 | 0 | 68 | 382.363 | 6 | ↓ |
| Hi High (pH 8-9.5) | 6.42 | 5.52 | -36.42 | 0 | 5 | -1 | 70 | 381.355 | 6 | ↓ |
| Lo Low (pH 4.5-6) | 6.42 | 5.71 | -36.98 | 2 | 5 | 1 | 70 | 383.371 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CLTR1-1-E | Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 6000 | 0.28 | Binding ≤ 10μM |
| CLTR2-1-E | Cysteinyl Leukotriene Receptor 2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 6000 | 0.28 | Binding ≤ 10μM |
| LOX5-1-E | Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic | Eukaryotes | 4600 | 0.29 | Binding ≤ 10μM |
| PGH1-1-E | Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic | Eukaryotes | 9100 | 0.27 | Binding ≤ 10μM |
| PGH2-8-E | Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic | Eukaryotes | 9100 | 0.27 | Binding ≤ 10μM |
| LOX5-1-E | Arachidonate 5-lipoxygenase (cluster #1 Of 7), Eukaryotic | Eukaryotes | 2000 | 0.31 | Functional ≤ 10μM |
| Z50594-1-O | Mus Musculus (cluster #1 Of 9), Other | Other | 4400 | 0.29 | Functional ≤ 10μM |
| Z50597-1-O | Rattus Norvegicus (cluster #1 Of 12), Other | Other | 4600 | 0.29 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CLTR1_HUMAN | Q9Y271 | Cysteinyl Leukotriene Receptor 1, Human | 35 | 0.40 | Binding ≤ 1μM |
| CLTR2_HUMAN | Q9NS75 | Cysteinyl Leukotriene Receptor 2, Human | 35 | 0.40 | Binding ≤ 1μM |
| LOX5_RAT | P12527 | Arachidonate 5-lipoxygenase, Rat | 4600 | 0.29 | Binding ≤ 10μM |
| PGH1_RAT | Q63921 | Cyclooxygenase-1, Rat | 3300 | 0.30 | Binding ≤ 10μM |
| PGH2_RAT | P35355 | Cyclooxygenase-2, Rat | 3300 | 0.30 | Binding ≤ 10μM |
| CLTR1_HUMAN | Q9Y271 | Cysteinyl Leukotriene Receptor 1, Human | 35 | 0.40 | Binding ≤ 10μM |
| CLTR2_HUMAN | Q9NS75 | Cysteinyl Leukotriene Receptor 2, Human | 35 | 0.40 | Binding ≤ 10μM |
| LOX5_RAT | P12527 | Arachidonate 5-lipoxygenase, Rat | 2000 | 0.31 | Functional ≤ 10μM |
| Z50594 | Z50594 | Mus Musculus | 4400 | 0.29 | Functional ≤ 10μM |
| Z50597 | Z50597 | Rattus Norvegicus | 3300 | 0.30 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| G alpha (q) signalling events | |
| Leukotriene receptors | |
| Nicotinamide salvaging | |
| Synthesis of 15-eicosatetraenoic acid derivatives | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
No pre-computed analogs available. Try a structural similarity search.