| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 21st, 2008 | 18 | Yes |
Popular Name: (2R)-2-[(2R,4aR,8aS)-8a-hydroxy-4a-methyl-8-methylene-decalin-2-yl]propane-1,2-diol (2R)-2-[(2R,4aR,8aS)-8a-hydroxy-…
| 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) | 2.06 | -0.26 | -5.83 | 3 | 3 | 0 | 61 | 254.37 | 2 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH1-5-E | Cyclooxygenase-1 (cluster #5 Of 6), Eukaryotic | Eukaryotes | 1300 | 0.46 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 1300 | 0.46 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| COX reactions | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
