| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 12th, 2009 | 23 | No |
Popular Name: (Z)-2-Amino-5-(3,5-di-tert-butyl-4-hydroxybenzylidene)thiazol-4(5H)-one (Z)-2-Amino-5-(3,5-di-tert-butyl…
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CAS Numbers: 139226-28-1 , 139340-56-0
| 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) | 4.69 | 5.7 | -18.8 | 3 | 4 | 0 | 76 | 332.469 | 3 | ↓ |
| Hi High (pH 8-9.5) | 4.69 | 5.77 | -43.7 | 2 | 4 | -1 | 74 | 331.461 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| LOX5-1-E | Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic | Eukaryotes | 770 | 0.37 | Binding ≤ 10μM |
| PGH1-2-E | Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic | Eukaryotes | 390 | 0.39 | Binding ≤ 10μM |
| PGH2-1-E | Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic | Eukaryotes | 69 | 0.44 | Binding ≤ 10μM |
| Z80419-1-O | RBL-1 (Basophilic Leukemia Cells) (cluster #1 Of 2), Other | Other | 1200 | 0.36 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| LOX5_RAT | P12527 | Arachidonate 5-lipoxygenase, Rat | 770 | 0.37 | Binding ≤ 1μM |
| PGH1_RAT | Q63921 | Cyclooxygenase-1, Rat | 390 | 0.39 | Binding ≤ 1μM |
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 600 | 0.38 | Binding ≤ 1μM |
| PGH2_MOUSE | Q05769 | Cyclooxygenase-2, Mouse | 69 | 0.44 | Binding ≤ 1μM |
| PGH2_RAT | P35355 | Cyclooxygenase-2, Rat | 390 | 0.39 | Binding ≤ 1μM |
| PGH2_RABIT | O02768 | Prostaglandin G/H Synthase 2, Rabit | 110 | 0.42 | Binding ≤ 1μM |
| LOX5_RAT | P12527 | Arachidonate 5-lipoxygenase, Rat | 770 | 0.37 | Binding ≤ 10μM |
| PGH1_RAT | Q63921 | Cyclooxygenase-1, Rat | 390 | 0.39 | Binding ≤ 10μM |
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 600 | 0.38 | Binding ≤ 10μM |
| PGH2_MOUSE | Q05769 | Cyclooxygenase-2, Mouse | 69 | 0.44 | Binding ≤ 10μM |
| PGH2_RAT | P35355 | Cyclooxygenase-2, Rat | 390 | 0.39 | Binding ≤ 10μM |
| PGH2_RABIT | O02768 | Prostaglandin G/H Synthase 2, Rabit | 110 | 0.42 | Binding ≤ 10μM |
| Z80419 | Z80419 | RBL-1 (Basophilic Leukemia Cells) | 110 | 0.42 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| COX reactions | |
| Nicotinamide salvaging | |
| Synthesis of 15-eicosatetraenoic acid derivatives | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
