| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 25th, 2008 | 28 | No |
Popular Name: (E)-6-[3-(tert-butylcarbamothioylamino)phenyl]-6-(3-pyridyl)hex-5-enoic (E)-6-[3-(tert-butylcarbamothioy…
| 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) | 3.63 | 11.75 | -50.22 | 2 | 5 | -1 | 77 | 396.536 | 10 | ↓ |
| Lo Low (pH 4.5-6) | 3.63 | 12.07 | -64.78 | 3 | 5 | 0 | 78 | 397.544 | 10 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| THAS-1-E | Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 22 | 0.38 | Binding ≤ 10μM |
| TA2R-1-E | Thromboxane A2 Receptor (cluster #1 Of 1), Eukaryotic | Eukaryotes | 38 | 0.37 | Functional ≤ 10μM |
| Z50587-1-O | Homo Sapiens (cluster #1 Of 9), Other | Other | 2000 | 0.28 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| THAS_HUMAN | P24557 | Thromboxane-A Synthase, Human | 22 | 0.38 | Binding ≤ 1μM |
| THAS_HUMAN | P24557 | Thromboxane-A Synthase, Human | 22 | 0.38 | Binding ≤ 10μM |
| Z50587 | Z50587 | Homo Sapiens | 2000 | 0.28 | Functional ≤ 10μM |
| TA2R_HUMAN | P21731 | Thromboxane A2 Receptor, Human | 38 | 0.37 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Eicosanoids | |
| G alpha (12/13) signalling events | |
| G alpha (q) signalling events | |
| Prostanoid ligand receptors | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) | |
| Thromboxane signalling through TP receptor |
No pre-computed analogs available. Try a structural similarity search.
