| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 4th, 2009 | 14 | No |
Popular Name: 1-phenylhexane-1,2-dione 1-phenylhexane-1,2-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) | 2.57 | 7.27 | -3.96 | 0 | 2 | 0 | 34 | 190.242 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| EST1-2-E | Carboxylesterase (cluster #2 Of 7), Eukaryotic | Eukaryotes | 26 | 0.76 | Binding ≤ 10μM |
| EST2-3-E | Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic | Eukaryotes | 73 | 0.71 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| EST1_HUMAN | P23141 | Acyl Coenzyme A:cholesterol Acyltransferase, Human | 26.1 | 0.76 | Binding ≤ 1μM |
| EST1_RABIT | P12337 | Acyl Coenzyme A:cholesterol Acyltransferase, Rabit | 337 | 0.65 | Binding ≤ 1μM |
| EST2_HUMAN | O00748 | Carboxylesterase 2, Human | 168 | 0.68 | Binding ≤ 1μM |
| EST1_HUMAN | P23141 | Acyl Coenzyme A:cholesterol Acyltransferase, Human | 26.1 | 0.76 | Binding ≤ 10μM |
| EST1_RABIT | P12337 | Acyl Coenzyme A:cholesterol Acyltransferase, Rabit | 337 | 0.65 | Binding ≤ 10μM |
| EST2_HUMAN | O00748 | Carboxylesterase 2, Human | 168 | 0.68 | Binding ≤ 10μM |
