| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 6th, 2004 | 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) | 5.12 | 6.6 | -15.78 | 1 | 4 | 0 | 58 | 481.336 | 8 | ↓ |
| Mid Mid (pH 6-8) | 5.12 | 7.07 | -43.66 | 0 | 4 | -1 | 60 | 480.328 | 8 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 8.67e-03 g/l | DrugBank-experimental |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NR1H2-1-E | LXR-beta (cluster #1 Of 3), Eukaryotic | Eukaryotes | 9000 | 0.23 | Binding ≤ 10μM |
| NR1H3-1-E | LXR-alpha (cluster #1 Of 2), Eukaryotic | Eukaryotes | 9 | 0.36 | Binding ≤ 10μM |
| NR1H2-1-E | LXR-beta (cluster #1 Of 2), Eukaryotic | Eukaryotes | 75 | 0.32 | Functional ≤ 10μM |
| NR1H3-1-E | LXR-alpha (cluster #1 Of 1), Eukaryotic | Eukaryotes | 85 | 0.32 | Functional ≤ 10μM |
| Z80178-1-O | J774.A1 (Macrophage Cells) (cluster #1 Of 3), Other | Other | 35 | 0.34 | Functional ≤ 10μM |
| Z80548-1-O | THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other | Other | 44 | 0.33 | Functional ≤ 10μM |
| Z81020-4-O | HepG2 (Hepatoblastoma Cells) (cluster #4 Of 8), Other | Other | 67 | 0.32 | Functional ≤ 10μM |
| Z81244-1-O | J774 (Macrophage Cells) (cluster #1 Of 1), Other | Other | 35 | 0.34 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NR1H3_HUMAN | Q13133 | LXR-alpha, Human | 10 | 0.36 | Binding ≤ 1μM |
| NR1H2_HUMAN | P55055 | LXR-beta, Human | 10 | 0.36 | Binding ≤ 1μM |
| NR1H3_HUMAN | Q13133 | LXR-alpha, Human | 10 | 0.36 | Binding ≤ 10μM |
| NR1H2_HUMAN | P55055 | LXR-beta, Human | 10 | 0.36 | Binding ≤ 10μM |
| Z81020 | Z81020 | HepG2 (Hepatoblastoma Cells) | 104 | 0.32 | Functional ≤ 10μM |
| Z81244 | Z81244 | J774 (Macrophage Cells) | 35 | 0.34 | Functional ≤ 10μM |
| Z80178 | Z80178 | J774.A1 (Macrophage Cells) | 34 | 0.34 | Functional ≤ 10μM |
| NR1H3_HUMAN | Q13133 | LXR-alpha, Human | 135 | 0.31 | Functional ≤ 10μM |
| NR1H2_HUMAN | P55055 | LXR-beta, Human | 11 | 0.36 | Functional ≤ 10μM |
| Z80548 | Z80548 | THP-1 (Acute Monocytic Leukemia Cells) | 100 | 0.32 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Nuclear Receptor transcription pathway |
