| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 20th, 2005 | 41 | No |
147030-01-1; D05671; Quiflapon sodium (USAN)
3-(tert-butylthio)-1-(p-chlorobenzyl)-a,a-dimethyl-5-(2-quinolylmethoxy)indole-2-propionic acid
| 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) | 8.57 | 1.77 | -52.69 | 0 | 5 | -1 | 67 | 586.177 | 10 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AL5AP-1-E | 5-lipoxygenase Activating Protein (cluster #1 Of 1), Eukaryotic | Eukaryotes | 2 | 0.30 | Binding ≤ 10μM |
| LOX5-1-E | Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic | Eukaryotes | 5000 | 0.18 | Binding ≤ 10μM |
| AL5AP-1-E | 5-lipoxygenase Activating Protein (cluster #1 Of 1), Eukaryotic | Eukaryotes | 8000 | 0.17 | Functional ≤ 10μM |
| LOX5-1-E | Arachidonate 5-lipoxygenase (cluster #1 Of 7), Eukaryotic | Eukaryotes | 8 | 0.28 | Functional ≤ 10μM |
| LOX5-1-E | Arachidonate 5-lipoxygenase (cluster #1 Of 7), Eukaryotic | Eukaryotes | 8000 | 0.17 | Functional ≤ 10μM |
| CP2C9-1-E | Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 500 | 0.22 | ADME/T ≤ 10μM |
| CP2D6-1-E | Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 11 | 0.27 | ADME/T ≤ 10μM |
| CP3A4-2-E | Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 5200 | 0.18 | ADME/T ≤ 10μM |
| Z102213-1-O | Blood (cluster #1 Of 2), Other | Other | 510 | 0.21 | Functional ≤ 10μM |
| Z50587-1-O | Homo Sapiens (cluster #1 Of 9), Other | Other | 500 | 0.22 | Functional ≤ 10μM |
| Z50587-1-O | Homo Sapiens (cluster #1 Of 9), Other | Other | 510 | 0.21 | Functional ≤ 10μM |
| Z50597-1-O | Rattus Norvegicus (cluster #1 Of 12), Other | Other | 2 | 0.30 | Functional ≤ 10μM |
| Z80419-1-O | RBL-1 (Basophilic Leukemia Cells) (cluster #1 Of 2), Other | Other | 6 | 0.28 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AL5AP_HUMAN | P20292 | 5-lipoxygenase Activating Protein, Human | 1.6 | 0.30 | Binding ≤ 1μM |
| AL5AP_HUMAN | P20292 | 5-lipoxygenase Activating Protein, Human | 1.6 | 0.30 | Binding ≤ 10μM |
| LOX5_HUMAN | P09917 | Arachidonate 5-lipoxygenase, Human | 5000 | 0.18 | Binding ≤ 10μM |
| AL5AP_HUMAN | P20292 | 5-lipoxygenase Activating Protein, Human | 200 | 0.23 | Functional ≤ 10μM |
| LOX5_HUMAN | P09917 | Arachidonate 5-lipoxygenase, Human | 200 | 0.23 | Functional ≤ 10μM |
| Z102213 | Z102213 | Blood | 510 | 0.21 | Functional ≤ 10μM |
| Z50587 | Z50587 | Homo Sapiens | 0.5 | 0.32 | Functional ≤ 10μM |
| Z50597 | Z50597 | Rattus Norvegicus | 1.6 | 0.30 | Functional ≤ 10μM |
| Z80419 | Z80419 | RBL-1 (Basophilic Leukemia Cells) | 6 | 0.28 | Functional ≤ 10μM |
| CP2C9_HUMAN | P11712 | Cytochrome P450 2C9, Human | 0.5 | 0.32 | ADME/T ≤ 10μM |
| CP2D6_HUMAN | P10635 | Cytochrome P450 2D6, Human | 11 | 0.27 | ADME/T ≤ 10μM |
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 5.8 | 0.28 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Aflatoxin activation and detoxification | |
| CYP2E1 reactions | |
| Fatty acids | |
| Miscellaneous substrates | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of 5-eicosatetraenoic acids | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Synthesis of Leukotrienes (LT) and Eoxins (EX) | |
| Synthesis of Lipoxins (LX) | |
| Xenobiotics |
