| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 10th, 2009 | 21 | Yes |
Popular Name: 6-Benzothiazolol, 4,7-dimethyl-2-(methylamino)-5-(3-pyridinylmethyl)- 6-Benzothiazolol, 4,7-dimethyl-2…
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CAS Number: 145096-31-7
| 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) | 3.52 | 5.24 | -14.12 | 2 | 4 | 0 | 58 | 299.399 | 3 | ↓ |
| Lo Low (pH 4.5-6) | 3.52 | 5.67 | -41.43 | 3 | 4 | 1 | 59 | 300.407 | 3 | ↓ |
| Lo Low (pH 4.5-6) | 3.52 | 5.61 | -32.95 | 3 | 4 | 1 | 59 | 300.407 | 3 | ↓ |
| Lo Low (pH 4.5-6) | 3.52 | 6.05 | -79.92 | 4 | 4 | 2 | 61 | 301.415 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| LOX5-2-E | Arachidonate 5-lipoxygenase (cluster #2 Of 7), Eukaryotic | Eukaryotes | 300 | 0.43 | Functional ≤ 10μM |
| THAS-1-E | Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 100 | 0.47 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| LOX5_RAT | P12527 | Arachidonate 5-lipoxygenase, Rat | 300 | 0.43 | Functional ≤ 10μM |
| THAS_RAT | P49430 | Thromboxane-A Synthase, Rat | 100 | 0.47 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Eicosanoids | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
