| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 23rd, 2008 | 26 | No |
Popular Name: 1-[(5Z)-5-[(3,5-ditert-butyl-4-hydroxy-phenyl)methylene]-4-oxo-thiazol-2-yl]guanidine 1-[(5Z)-5-[(3,5-ditert-butyl-4-h…
None
| 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) | 4.14 | 6.93 | -45.28 | 4 | 6 | -1 | 114 | 373.502 | 5 | ↓ |
| Mid Mid (pH 6-8) | 5.00 | 7.4 | -14.52 | 5 | 6 | 0 | 115 | 374.51 | 4 | ↓ |
| Mid Mid (pH 6-8) | 5.00 | 7.01 | -45.74 | 4 | 6 | -1 | 112 | 373.502 | 4 | ↓ |
| Mid Mid (pH 6-8) | 5.00 | 7.43 | -38.16 | 4 | 6 | -1 | 112 | 373.502 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| LOX5-1-E | Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic | Eukaryotes | 910 | 0.33 | Binding ≤ 10μM |
| PGH1-1-E | Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic | Eukaryotes | 83 | 0.38 | Binding ≤ 10μM |
| PGH2-1-E | Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic | Eukaryotes | 430 | 0.34 | Binding ≤ 10μM |
| Z80419-1-O | RBL-1 (Basophilic Leukemia Cells) (cluster #1 Of 2), Other | Other | 910 | 0.33 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| LOX5_RAT | P12527 | Arachidonate 5-lipoxygenase, Rat | 910 | 0.33 | Binding ≤ 1μM |
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 250 | 0.36 | Binding ≤ 1μM |
| PGH1_SHEEP | P05979 | Cyclooxygenase-1, Sheep | 6.1 | 0.44 | Binding ≤ 1μM |
| PGH1_RAT | Q63921 | Cyclooxygenase-1, Rat | 83 | 0.38 | Binding ≤ 1μM |
| PGH2_MOUSE | Q05769 | Cyclooxygenase-2, Mouse | 430 | 0.34 | Binding ≤ 1μM |
| PGH2_RAT | P35355 | Cyclooxygenase-2, Rat | 83 | 0.38 | Binding ≤ 1μM |
| LOX5_RAT | P12527 | Arachidonate 5-lipoxygenase, Rat | 910 | 0.33 | Binding ≤ 10μM |
| PGH1_RAT | Q63921 | Cyclooxygenase-1, Rat | 83 | 0.38 | Binding ≤ 10μM |
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 250 | 0.36 | Binding ≤ 10μM |
| PGH1_SHEEP | P05979 | Cyclooxygenase-1, Sheep | 6.1 | 0.44 | Binding ≤ 10μM |
| PGH2_MOUSE | Q05769 | Cyclooxygenase-2, Mouse | 430 | 0.34 | Binding ≤ 10μM |
| PGH2_RAT | P35355 | Cyclooxygenase-2, Rat | 83 | 0.38 | Binding ≤ 10μM |
| Z80419 | Z80419 | RBL-1 (Basophilic Leukemia Cells) | 83 | 0.38 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| COX reactions | |
| Nicotinamide salvaging | |
| Synthesis of 15-eicosatetraenoic acid derivatives | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
