In ZINC since | Heavy atoms | Benign functionality |
---|---|---|
October 9th, 2004 | 26 | Yes |
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) | 4.37 | 0.15 | -50.63 | 1 | 4 | -1 | 65 | 348.422 | 5 | ↓ |
Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
---|---|---|---|---|---|
PGH1-1-E | Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 23 | 0.41 | Functional ≤ 10μM |
PGH2-1-E | Cyclooxygenase-2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 23 | 0.41 | Functional ≤ 10μM |
Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
---|---|---|---|---|---|
PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 23 | 0.41 | Functional ≤ 10μM |
PGH2_SHEEP | P79208 | Cyclooxygenase-2, Sheep | 23 | 0.41 | Functional ≤ 10μM |
Description | Species |
---|---|
COX reactions | |
Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |