| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 6th, 2004 | 36 | 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) | 9.08 | 3.13 | -56.58 | 0 | 5 | -1 | 75 | 541.838 | 8 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NR1H4-1-E | Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic | Eukaryotes | 70 | 0.28 | Binding ≤ 10μM |
| NR1H4-1-E | Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic | Eukaryotes | 910 | 0.23 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NR1H4_HUMAN | Q96RI1 | Bile Acid Receptor FXR, Human | 112 | 0.27 | Binding ≤ 1μM |
| NR1H4_HUMAN | Q96RI1 | Bile Acid Receptor FXR, Human | 112 | 0.27 | Binding ≤ 10μM |
| NR1H4_MOUSE | Q60641 | Bile Acid Receptor, Mouse | 2000 | 0.22 | Functional ≤ 10μM |
| NR1H4_HUMAN | Q96RI1 | Bile Acid Receptor FXR, Human | 30 | 0.29 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Endogenous sterols | |
| Nuclear Receptor transcription pathway | |
| 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 |
