| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 24th, 2010 | 40 | No |
| 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) | 7.02 | 17.62 | -93.02 | 0 | 6 | -2 | 107 | 554.768 | 7 | ↓ |
| Lo Low (pH 4.5-6) | 7.02 | 15.92 | -45.86 | 1 | 6 | -1 | 104 | 555.776 | 7 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NR1H4-2-E | Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic | Eukaryotes | 0 | 0.00 | Functional ≤ 10μM |
| Z50607-8-O | Human Immunodeficiency Virus 1 (cluster #8 Of 10), Other | Other | 4000 | 0.19 | Functional ≤ 10μM |
| Z80897-2-O | H9 (T-lymphoid Cells) (cluster #2 Of 2), Other | Other | 4000 | 0.19 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NR1H4_HUMAN | Q96RI1 | Bile Acid Receptor FXR, Human | 0.1 | 0.35 | Functional ≤ 10μM |
| Z50607 | Z50607 | Human Immunodeficiency Virus 1 | 4000 | 0.19 | Functional ≤ 10μM |
| Z80897 | Z80897 | H9 (T-lymphoid Cells) | 4000 | 0.19 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Endogenous sterols | |
| PPARA activates gene expression | |
| Recycling of bile acids and salts | |
| Synthesis of bile acids and bile salts | |
| Synthesis of bile acids and bile salts via 27-hydroxycholesterol | |
| Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol |
