| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 1st, 2009 | 31 | Yes |
| 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) | 7.12 | 8.75 | -8.02 | 2 | 3 | 0 | 44 | 490.271 | 9 | ↓ |
| Hi High (pH 8-9.5) | 7.12 | 9.99 | -87.23 | 0 | 3 | -2 | 49 | 488.255 | 9 | ↓ |
| Hi High (pH 8-9.5) | 7.12 | 9.51 | -40.68 | 1 | 3 | -1 | 47 | 489.263 | 9 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NR1H2-2-E | LXR-beta (cluster #2 Of 3), Eukaryotic | Eukaryotes | 3000 | 0.25 | Binding ≤ 10μM |
| NR1H3-1-E | LXR-alpha (cluster #1 Of 2), Eukaryotic | Eukaryotes | 3000 | 0.25 | Binding ≤ 10μM |
| NR1I2-1-E | Pregnane X Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 250 | 0.30 | Binding ≤ 10μM |
| Z80548-3-O | THP-1 (Acute Monocytic Leukemia Cells) (cluster #3 Of 5), Other | Other | 15 | 0.35 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NR1H3_HUMAN | Q13133 | LXR-alpha, Human | 180 | 0.30 | Binding ≤ 1μM |
| NR1H2_HUMAN | P55055 | LXR-beta, Human | 30 | 0.34 | Binding ≤ 1μM |
| NR1I2_HUMAN | O75469 | Pregnane X Receptor, Human | 250 | 0.30 | Binding ≤ 1μM |
| NR1H3_HUMAN | Q13133 | LXR-alpha, Human | 180 | 0.30 | Binding ≤ 10μM |
| NR1H2_HUMAN | P55055 | LXR-beta, Human | 30 | 0.34 | Binding ≤ 10μM |
| NR1I2_HUMAN | O75469 | Pregnane X Receptor, Human | 250 | 0.30 | Binding ≤ 10μM |
| Z80548 | Z80548 | THP-1 (Acute Monocytic Leukemia Cells) | 15 | 0.35 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Nuclear Receptor transcription pathway |
No pre-computed analogs available. Try a structural similarity search.