| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 22nd, 2008 | 22 | Yes |
| 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) | 4.19 | 8.61 | -12.58 | 0 | 4 | 0 | 56 | 294.354 | 7 | ↓ |
| Lo Low (pH 4.5-6) | 4.19 | 8.87 | -41.41 | 1 | 4 | 1 | 57 | 295.362 | 7 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| EST1-6-E | Carboxylesterase (cluster #6 Of 7), Eukaryotic | Eukaryotes | 1 | 0.57 | Binding ≤ 10μM |
| FAAH1-5-E | Anandamide Amidohydrolase (cluster #5 Of 7), Eukaryotic | Eukaryotes | 9 | 0.51 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| EST1_HUMAN | P23141 | Acyl Coenzyme A:cholesterol Acyltransferase, Human | 1 | 0.57 | Binding ≤ 1μM |
| FAAH1_RAT | P97612 | Anandamide Amidohydrolase, Rat | 0.2 | 0.62 | Binding ≤ 1μM |
| FAAH1_MOUSE | O08914 | Anandamide Amidohydrolase, Mouse | 0.2 | 0.62 | Binding ≤ 1μM |
| FAAH1_HUMAN | O00519 | Anandamide Amidohydrolase, Human | 0.1 | 0.64 | Binding ≤ 1μM |
| EST1_HUMAN | P23141 | Acyl Coenzyme A:cholesterol Acyltransferase, Human | 1 | 0.57 | Binding ≤ 10μM |
| FAAH1_RAT | P97612 | Anandamide Amidohydrolase, Rat | 0.2 | 0.62 | Binding ≤ 10μM |
| FAAH1_MOUSE | O08914 | Anandamide Amidohydrolase, Mouse | 0.2 | 0.62 | Binding ≤ 10μM |
| FAAH1_HUMAN | O00519 | Anandamide Amidohydrolase, Human | 0.1 | 0.64 | Binding ≤ 10μM |
