| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 23rd, 2008 | 22 | Yes |
Popular Name: 6-Benzothiazolol, 2-(ethylamino)-5,7-dimethyl-4-(3-pyridinylmethyl)- 6-Benzothiazolol, 2-(ethylamino)…
Find On: PubMed — Wikipedia — Google
CAS Number: 791753-18-9
| 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) | 3.89 | 6.05 | -8.81 | 2 | 4 | 0 | 58 | 313.426 | 4 | ↓ |
| Lo Low (pH 4.5-6) | 3.89 | 6.34 | -37.24 | 3 | 4 | 1 | 59 | 314.434 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | EP0507318A1; EP0507318B1; US5300518; US5420144; US5635519 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| LOX5-1-E | Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic | Eukaryotes | 910 | 0.38 | Binding ≤ 10μM |
| THAS-1-E | Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 10 | 0.51 | Binding ≤ 10μM |
| LOX5-2-E | Arachidonate 5-lipoxygenase (cluster #2 Of 7), Eukaryotic | Eukaryotes | 100 | 0.45 | Functional ≤ 10μM |
| THAS-1-E | Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 100 | 0.45 | Functional ≤ 10μM |
| Z50587-1-O | Homo Sapiens (cluster #1 Of 1), Other | Other | 100 | 0.45 | Binding ≤ 10μM |
| Z50587-1-O | Homo Sapiens (cluster #1 Of 9), Other | Other | 560 | 0.40 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| LOX5_RAT | P12527 | Arachidonate 5-lipoxygenase, Rat | 910 | 0.38 | Binding ≤ 1μM |
| Z50587 | Z50587 | Homo Sapiens | 100 | 0.45 | Binding ≤ 1μM |
| THAS_HUMAN | P24557 | Thromboxane-A Synthase, Human | 10 | 0.51 | Binding ≤ 1μM |
| LOX5_RAT | P12527 | Arachidonate 5-lipoxygenase, Rat | 910 | 0.38 | Binding ≤ 10μM |
| Z50587 | Z50587 | Homo Sapiens | 100 | 0.45 | Binding ≤ 10μM |
| THAS_HUMAN | P24557 | Thromboxane-A Synthase, Human | 10 | 0.51 | Binding ≤ 10μM |
| LOX5_RAT | P12527 | Arachidonate 5-lipoxygenase, Rat | 100 | 0.45 | Functional ≤ 10μM |
| Z50587 | Z50587 | Homo Sapiens | 1100 | 0.38 | Functional ≤ 10μM |
| THAS_RAT | P49430 | Thromboxane-A Synthase, Rat | 100 | 0.45 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Eicosanoids | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
