| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 1st, 2004 | 27 | Yes |
Popular Name: 3-[1-(4-acetylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propionate 3-[1-(4-acetylphenyl)-5-(4-metho…
| 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) | 3.76 | 2.59 | -50.71 | 0 | 5 | -1 | 71 | 362.405 | 7 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH2-8-E | Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic | Eukaryotes | 4600 | 0.28 | Binding ≤ 10μM |
| PGH1-1-E | Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 1000 | 0.31 | Functional ≤ 10μM |
| PGH2-1-E | Cyclooxygenase-2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 2400 | 0.29 | Functional ≤ 10μM |
| Z50587-1-O | Homo Sapiens (cluster #1 Of 9), Other | Other | 300 | 0.34 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 4600 | 0.28 | Binding ≤ 10μM |
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 1000 | 0.31 | Functional ≤ 10μM |
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 2400 | 0.29 | Functional ≤ 10μM |
| Z50587 | Z50587 | Homo Sapiens | 1500 | 0.30 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| COX reactions | |
| Nicotinamide salvaging | |
| Synthesis of 15-eicosatetraenoic acid derivatives | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
No pre-computed analogs available. Try a structural similarity search.