| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 4th, 2008 | 30 | 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) | 5.23 | 8.02 | -48.98 | 2 | 4 | -1 | 81 | 419.626 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NR1H4-2-E | Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic | Eukaryotes | 99 | 0.33 | Binding ≤ 10μM |
| NR1H4-2-E | Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic | Eukaryotes | 200 | 0.31 | Binding ≤ 10μM |
| GPBAR-2-E | G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 755 | 0.29 | Functional ≤ 10μM |
| NR1H4-2-E | Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic | Eukaryotes | 99 | 0.33 | Functional ≤ 10μM |
| NR1H4-2-E | Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic | Eukaryotes | 361 | 0.30 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NR1H4_HUMAN | Q96RI1 | Bile Acid Receptor FXR, Human | 99 | 0.33 | Binding ≤ 1μM |
| NR1H4_HUMAN | Q96RI1 | Bile Acid Receptor FXR, Human | 99 | 0.33 | Binding ≤ 10μM |
| NR1H4_HUMAN | Q96RI1 | Bile Acid Receptor FXR, Human | 361 | 0.30 | Functional ≤ 10μM |
| GPBAR_HUMAN | Q8TDU6 | G-protein Coupled Bile Acid Receptor 1, Human | 755 | 0.29 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Class A/1 (Rhodopsin-like receptors) | |
| Endogenous sterols | |
| G alpha (s) signalling events | |
| 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 |
No pre-computed analogs available. Try a structural similarity search.