| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 23rd, 2008 | 28 | Yes |
Popular Name: 2-[2-(3,4-dichlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic 2-[2-(3,4-dichlorophenyl)-6,6-di…
| 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) | 6.75 | 14.59 | -52.34 | 0 | 3 | -1 | 45 | 413.324 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH1-1-E | Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic | Eukaryotes | 4500 | 0.27 | Binding ≤ 10μM |
| PGH2-8-E | Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic | Eukaryotes | 4500 | 0.27 | Binding ≤ 10μM |
| Q9BEG3-1-E | Arachidonate 5-lipoxygenase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1700 | 0.29 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q9BEG3_BOVIN | Q9BEG3 | Arachidonate 5-lipoxygenase, Bovin | 1700 | 0.29 | Binding ≤ 10μM |
| PGH1_BOVIN | O62664 | Cyclooxygenase-1, Bovin | 4500 | 0.27 | Binding ≤ 10μM |
| PGH2_BOVIN | O62698 | Cyclooxygenase-2, Bovin | 4500 | 0.27 | 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) |
