| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| December 13th, 2005 | 27 | Yes |
Popular Name: 4-[5-(3-chlorophenyl)-2-(4-methylsulfinylphenyl)-3H-imidazol-4-yl]pyridine 4-[5-(3-chlorophenyl)-2-(4-methy…
| 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) | 3.59 | 9.25 | -16.67 | 1 | 4 | 0 | 59 | 393.899 | 4 | ↓ |
| Mid Mid (pH 6-8) | 3.59 | 9.15 | -16.95 | 1 | 4 | 0 | 59 | 393.899 | 4 | ↓ |
| Lo Low (pH 4.5-6) | 3.59 | -2.61 | -56.02 | 2 | 4 | 1 | 59 | 394.907 | 4 | ↓ |
| Lo Low (pH 4.5-6) | 3.59 | -2.41 | -104.17 | 3 | 4 | 2 | 61 | 395.915 | 4 | ↓ |
| Lo Low (pH 4.5-6) | 3.59 | 9.7 | -44.23 | 2 | 4 | 1 | 60 | 394.907 | 4 | ↓ |
| Lo Low (pH 4.5-6) | 3.59 | 9.69 | -44.46 | 2 | 4 | 1 | 60 | 394.907 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | EP0623126A1; EP0889887A1; US5656644; US5686455; US5916891; WO1993014081A1; WO1997035855A1 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| LOX5-1-E | Arachidonate 5-lipoxygenase (cluster #1 Of 7), Eukaryotic | Eukaryotes | 80 | 0.37 | Functional ≤ 10μM |
| Z100081-1-O | PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other | Other | 80 | 0.37 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| LOX5_HUMAN | P09917 | Arachidonate 5-lipoxygenase, Human | 80 | 0.37 | Functional ≤ 10μM |
| Z100081 | Z100081 | PBMC (Peripheral Blood Mononuclear Cells) | 80 | 0.37 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Synthesis of 5-eicosatetraenoic acids | |
| Synthesis of Leukotrienes (LT) and Eoxins (EX) | |
| Synthesis of Lipoxins (LX) |
