| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 10th, 2009 | 20 | No |
Popular Name: 6-Benzothiazolol, 2-amino-4,5-dimethyl-7-(3-pyridinylmethyl)- 6-Benzothiazolol, 2-amino-4,5-di…
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CAS Number: 780724-99-4
| 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) | 3.14 | 4.68 | -13.72 | 3 | 4 | 0 | 72 | 285.372 | 2 | ↓ |
| Lo Low (pH 4.5-6) | 3.14 | 5.13 | -46.44 | 4 | 4 | 1 | 73 | 286.38 | 2 | ↓ |
| Lo Low (pH 4.5-6) | 3.14 | 5.08 | -37.35 | 4 | 4 | 1 | 73 | 286.38 | 2 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| LOX5-2-E | Arachidonate 5-lipoxygenase (cluster #2 Of 7), Eukaryotic | Eukaryotes | 250 | 0.46 | Functional ≤ 10μM |
| THAS-1-E | Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 5300 | 0.37 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| LOX5_RAT | P12527 | Arachidonate 5-lipoxygenase, Rat | 250 | 0.46 | Functional ≤ 10μM |
| THAS_RAT | P49430 | Thromboxane-A Synthase, Rat | 5300 | 0.37 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Eicosanoids | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
