| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 7th, 2004 | 16 | No |
Popular Name: tetradecane-7,8-dione tetradecane-7,8-dione
None
| 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) | 4.56 | 9.71 | -2.66 | 0 | 2 | 0 | 34 | 226.36 | 11 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| EST1-2-E | Carboxylesterase (cluster #2 Of 7), Eukaryotic | Eukaryotes | 5 | 0.73 | Binding ≤ 10μM |
| EST2-2-E | Carboxylesterase 2 (cluster #2 Of 5), Eukaryotic | Eukaryotes | 76 | 0.62 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| EST1_HUMAN | P23141 | Acyl Coenzyme A:cholesterol Acyltransferase, Human | 4.8 | 0.73 | Binding ≤ 1μM |
| EST1_RABIT | P12337 | Acyl Coenzyme A:cholesterol Acyltransferase, Rabit | 15.1 | 0.68 | Binding ≤ 1μM |
| EST2_HUMAN | O00748 | Carboxylesterase 2, Human | 271 | 0.57 | Binding ≤ 1μM |
| EST1_HUMAN | P23141 | Acyl Coenzyme A:cholesterol Acyltransferase, Human | 4.8 | 0.73 | Binding ≤ 10μM |
| EST1_RABIT | P12337 | Acyl Coenzyme A:cholesterol Acyltransferase, Rabit | 15.1 | 0.68 | Binding ≤ 10μM |
| EST2_HUMAN | O00748 | Carboxylesterase 2, Human | 271 | 0.57 | Binding ≤ 10μM |
