| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 26th, 2005 | 21 | No |
| 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) | 3.02 | 4.75 | -10.47 | 1 | 7 | 0 | 101 | 314.363 | 5 | ↓ |
| Mid Mid (pH 6-8) | 3.02 | 4.81 | -35.55 | 0 | 7 | -1 | 103 | 313.355 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP19A-1-E | Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 680 | 0.41 | Binding ≤ 10μM |
| PGH1-4-E | Cyclooxygenase-1 (cluster #4 Of 6), Eukaryotic | Eukaryotes | 3300 | 0.37 | Binding ≤ 10μM |
| PGH2-1-E | Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic | Eukaryotes | 810 | 0.41 | Binding ≤ 10μM |
| Z50587-4-O | Homo Sapiens (cluster #4 Of 9), Other | Other | 6800 | 0.34 | Functional ≤ 10μM |
| Z50594-1-O | Mus Musculus (cluster #1 Of 9), Other | Other | 3100 | 0.37 | Functional ≤ 10μM |
| Z80418-2-O | RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other | Other | 500 | 0.42 | Functional ≤ 10μM |
| Z80475-3-O | SK-BR-3 (Breast Adenocarcinoma) (cluster #3 Of 3), Other | Other | 720 | 0.41 | Functional ≤ 10μM |
| Z80901-1-O | HaCaT (Keratinocytes) (cluster #1 Of 2), Other | Other | 10 | 0.53 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH2_MOUSE | Q05769 | Cyclooxygenase-2, Mouse | 2 | 0.58 | Binding ≤ 1μM |
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 1 | 0.60 | Binding ≤ 1μM |
| CP19A_HUMAN | P11511 | Cytochrome P450 19A1, Human | 680 | 0.41 | Binding ≤ 1μM |
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 3000 | 0.37 | Binding ≤ 10μM |
| PGH1_MOUSE | P22437 | Cyclooxygenase-1, Mouse | 1670 | 0.39 | Binding ≤ 10μM |
| PGH2_MOUSE | Q05769 | Cyclooxygenase-2, Mouse | 2 | 0.58 | Binding ≤ 10μM |
| PGH2_SHEEP | P79208 | Cyclooxygenase-2, Sheep | 2600 | 0.37 | Binding ≤ 10μM |
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 1 | 0.60 | Binding ≤ 10μM |
| CP19A_HUMAN | P11511 | Cytochrome P450 19A1, Human | 680 | 0.41 | Binding ≤ 10μM |
| Z80901 | Z80901 | HaCaT (Keratinocytes) | 10 | 0.53 | Functional ≤ 10μM |
| Z50587 | Z50587 | Homo Sapiens | 6800 | 0.34 | Functional ≤ 10μM |
| Z50594 | Z50594 | Mus Musculus | 2.1 | 0.58 | Functional ≤ 10μM |
| Z80418 | Z80418 | RAW264.7 (Monocytic-macrophage Leukemia Cells) | 2100 | 0.38 | Functional ≤ 10μM |
| Z80475 | Z80475 | SK-BR-3 (Breast Adenocarcinoma) | 720 | 0.41 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| COX reactions | |
| Endogenous sterols | |
| Estrogen biosynthesis | |
| Nicotinamide salvaging | |
| Synthesis of 15-eicosatetraenoic acid derivatives | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
