| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 11th, 2005 | 36 | Yes |
96565-55-8; Ablukast sodium (USAN); D02741; Ulpax (TN)
| 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) | 5.17 | 2 | -59.03 | 1 | 8 | -1 | 122 | 497.564 | 13 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | EP0336068A1; US4785017; US4788214 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CLTR1-1-E | Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 4000 | 0.21 | Binding ≤ 10μM |
| CLTR1-1-E | Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 5000 | 0.21 | Binding ≤ 10μM |
| LT4R1-1-E | Leukotriene B4 Receptor 1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 320 | 0.25 | Binding ≤ 10μM |
| LT4R2-1-E | Leukotriene B4 Receptor 2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 320 | 0.25 | Binding ≤ 10μM |
| CLTR1-1-E | Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 4000 | 0.21 | Functional ≤ 10μM |
| THAS-1-E | Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 6000 | 0.20 | Functional ≤ 10μM |
| Z50512-1-O | Cavia Porcellus (cluster #1 Of 7), Other | Other | 60 | 0.28 | Functional ≤ 10μM |
| Z50597-1-O | Rattus Norvegicus (cluster #1 Of 12), Other | Other | 4000 | 0.21 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| LT4R1_HUMAN | Q15722 | Leukotriene B4 Receptor 1, Human | 320 | 0.25 | Binding ≤ 1μM |
| LT4R2_HUMAN | Q9NPC1 | Leukotriene B4 Receptor 2, Human | 320 | 0.25 | Binding ≤ 1μM |
| CLTR1_HUMAN | Q9Y271 | Cysteinyl Leukotriene Receptor 1, Human | 4000 | 0.21 | Binding ≤ 10μM |
| LT4R1_HUMAN | Q15722 | Leukotriene B4 Receptor 1, Human | 320 | 0.25 | Binding ≤ 10μM |
| LT4R2_HUMAN | Q9NPC1 | Leukotriene B4 Receptor 2, Human | 320 | 0.25 | Binding ≤ 10μM |
| Z50512 | Z50512 | Cavia Porcellus | 60 | 0.28 | Functional ≤ 10μM |
| CLTR1_HUMAN | Q9Y271 | Cysteinyl Leukotriene Receptor 1, Human | 4000 | 0.21 | Functional ≤ 10μM |
| Z50597 | Z50597 | Rattus Norvegicus | 4000 | 0.21 | Functional ≤ 10μM |
| THAS_HUMAN | P24557 | Thromboxane-A Synthase, Human | 6000 | 0.20 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Eicosanoids | |
| G alpha (q) signalling events | |
| Leukotriene receptors | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
