| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 26th, 2005 | 34 | No |
Popular Name: MK-571 MK-571
Find On: PubMed — Wikipedia — Google
CAS Numbers: 115104-28-4 , 120443-16-5
3-[[[3-[2- ETHENYL]PHENYL]-[[ -3-OXOPROPYL]THIO]METHYL]THIO]-PROPANOICACID,SODIUMSALT
115104-28-4; C11239; MK 571; Verlukast
| 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) | 4.71 | 16.32 | -57.32 | 0 | 5 | -1 | 73 | 514.092 | 11 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CLTR1-1-E | Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 3 | 0.35 | Binding ≤ 10μM |
| CLTR1-1-E | Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 3 | 0.35 | Binding ≤ 10μM |
| CLTR1-1-E | Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 8 | 0.33 | Binding ≤ 10μM |
| CLTR2-1-E | Cysteinyl Leukotriene Receptor 2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 0 | 0.00 | Binding ≤ 10μM |
| MRP1-1-E | Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 600 | 0.26 | Binding ≤ 10μM |
| MRP1-1-E | Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 7570 | 0.21 | Binding ≤ 10μM |
| MRP2-1-E | Canalicular Multispecific Organic Anion Transporter 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 10000 | 0.21 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CLTR1_HUMAN | Q9Y271 | Cysteinyl Leukotriene Receptor 1, Human | 0.2 | 0.40 | Binding ≤ 1μM |
| CLTR2_HUMAN | Q9NS75 | Cysteinyl Leukotriene Receptor 2, Human | 0.2 | 0.40 | Binding ≤ 1μM |
| MRP1_HUMAN | P33527 | Multidrug Resistance-associated Protein 1, Human | 600 | 0.26 | Binding ≤ 1μM |
| MRP2_HUMAN | Q92887 | Canalicular Multispecific Organic Anion Transporter 1, Human | 10000 | 0.21 | Binding ≤ 10μM |
| CLTR1_HUMAN | Q9Y271 | Cysteinyl Leukotriene Receptor 1, Human | 0.2 | 0.40 | Binding ≤ 10μM |
| CLTR2_HUMAN | Q9NS75 | Cysteinyl Leukotriene Receptor 2, Human | 0.2 | 0.40 | Binding ≤ 10μM |
| MRP1_HUMAN | P33527 | Multidrug Resistance-associated Protein 1, Human | 2850 | 0.23 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| ABC-family proteins mediated transport | |
| Cobalamin (Cbl, vitamin B12) transport and metabolism | |
| G alpha (q) signalling events | |
| Leukotriene receptors | |
| Synthesis of Leukotrienes (LT) and Eoxins (EX) |
