| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 8th, 2005 | 21 | No |
Popular Name: 1-(4-bromophenyl)-6-nitro-1lambda~4~,3,2-benzodithiazole 3,3-dioxide 1-(4-bromophenyl)-6-nitro-1lambd…
| 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) | 3.75 | 6.36 | -19.88 | 0 | 6 | 0 | 92 | 387.236 | 2 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| LOX5-1-E | Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic | Eukaryotes | 470 | 0.42 | Binding ≤ 10μM |
| PGH1-1-E | Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic | Eukaryotes | 1500 | 0.39 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| LOX5_HUMAN | P09917 | Arachidonate 5-lipoxygenase, Human | 470 | 0.42 | Binding ≤ 1μM |
| LOX5_HUMAN | P09917 | Arachidonate 5-lipoxygenase, Human | 470 | 0.42 | Binding ≤ 10μM |
| PGH1_MOUSE | P22437 | Cyclooxygenase-1, Mouse | 1500 | 0.39 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| COX reactions | |
| Synthesis of 5-eicosatetraenoic acids | |
| Synthesis of Leukotrienes (LT) and Eoxins (EX) | |
| Synthesis of Lipoxins (LX) | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
