| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 5th, 2009 | 24 | Yes |
Popular Name: 2-[(1S,4R)-4-allyl-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic 2-[(1S,4R)-4-allyl-1,8-diethyl-4…
| 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) | 4.35 | 9.93 | -49.88 | 1 | 4 | -1 | 65 | 326.416 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH1-1-E | Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 300 | 0.38 | Functional ≤ 10μM |
| PGH2-1-E | Cyclooxygenase-2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 300 | 0.38 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 300 | 0.38 | Functional ≤ 10μM |
| PGH2_SHEEP | P79208 | Cyclooxygenase-2, Sheep | 300 | 0.38 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| COX reactions | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
