| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 25th, 2004 | 29 | No |
Popular Name: 4-{3-[(3-methylbenzyl)oxy]benzylidene}-1-phenyl-3,5-pyrazolidinedione 4-{3-[(3-methylbenzyl)oxy]benzyl…
| 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) | 4.13 | -0.02 | -12.55 | 1 | 5 | 0 | 64 | 384.435 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NR1H4-1-E | Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic | Eukaryotes | 5150 | 0.26 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NR1H4_HUMAN | Q96RI1 | Bile Acid Receptor FXR, Human | 5150 | 0.26 | Functional ≤ 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 |
