| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 7th, 2005 | 31 | 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) | 8.09 | 12.28 | -1.02 | 1 | 1 | 0 | 20 | 426.729 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| UniProt Database Links | ABAMS_PEA; DAMS_SOLLC; LUP2_ARATH; PEN6_ARATH | ChEBI |
| PUBCHEM_PATENT_ID | EP0914329A2; EP0948963A1; EP0982316A3; EP1001007A1; EP1047415A1; US4220588; US4515781; US4808574; US5349126; US5589619; US5720304; US5773014; US6004969; US6103242; US6149961; WO1993009129A1; WO1997002040A1; WO1998001126A2; WO1998045457A1; WO1998052587A1 | IBM Patent Data |
| 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 |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NR1H4_HUMAN | Q96RI1 | Bile Acid Receptor FXR, Human | 0.1 | 0.45 | 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 |
