| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 6th, 2009 | 21 | Yes |
Popular Name: 3-[(2S)-3-imidazol-1-yl-2-methyl-propyl]-1H-quinazoline-2,4-dione 3-[(2S)-3-imidazol-1-yl-2-methyl…
| 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) | 1.12 | 7.5 | -14.2 | 1 | 6 | 0 | 73 | 284.319 | 4 | ↓ |
| Hi High (pH 8-9.5) | 1.58 | 6.38 | -39.85 | 0 | 6 | -1 | 76 | 283.311 | 4 | ↓ |
| Mid Mid (pH 6-8) | 1.12 | 7.98 | -36.97 | 2 | 6 | 1 | 74 | 285.327 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| THAS-2-E | Thromboxane-A Synthase (cluster #2 Of 3), Eukaryotic | Eukaryotes | 30 | 0.50 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| THAS_RAT | P49430 | Thromboxane-A Synthase, Rat | 30 | 0.50 | Binding ≤ 1μM |
| THAS_RAT | P49430 | Thromboxane-A Synthase, Rat | 30 | 0.50 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Eicosanoids | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
