| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 6th, 2004 | 17 | No |
Popular Name: 8-(2,5-dioxo-2,5-dihydro-1h-pyrrol-1-yl)octanoicacid 8-(2,5-dioxo-2,5-dihydro-1h-pyrr…
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CAS Number: 57079-00-2
| 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) | 1.59 | 0.94 | -53.26 | 0 | 5 | -1 | 79 | 238.263 | 8 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH1-5-E | Cyclooxygenase-1 (cluster #5 Of 6), Eukaryotic | Eukaryotes | 100 | 0.58 | Binding ≤ 10μM |
| PGH2-6-E | Cyclooxygenase-2 (cluster #6 Of 8), Eukaryotic | Eukaryotes | 100 | 0.58 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 100 | 0.58 | Binding ≤ 1μM |
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 100 | 0.58 | Binding ≤ 1μM |
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 100 | 0.58 | Binding ≤ 10μM |
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 100 | 0.58 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| COX reactions | |
| Nicotinamide salvaging | |
| Synthesis of 15-eicosatetraenoic acid derivatives | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
