| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 26th, 2009 | 46 | No |
Popular Name: [acetoxy-(acetoxymethyl)-hydroxy-trimethyl-oxo-(3-pyridyl)BLAHyl] [acetoxy-(acetoxymethyl)-hydroxy…
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) | 3.74 | 11.82 | -62.22 | 4 | 12 | 1 | 179 | 641.738 | 11 | ↓ |
| Mid Mid (pH 6-8) | 3.74 | 11.49 | -19.57 | 3 | 12 | 0 | 178 | 640.73 | 11 | ↓ |
| Lo Low (pH 4.5-6) | 3.74 | 12.28 | -106.56 | 5 | 12 | 2 | 180 | 642.746 | 11 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SOAT1-1-E | Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 13 | 0.24 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| SOAT1_RAT | O70536 | Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat | 13 | 0.24 | Binding ≤ 1μM |
| SOAT1_RAT | O70536 | Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat | 13 | 0.24 | Binding ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.
