| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| January 20th, 2009 | 41 | 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) | 7.76 | 17.52 | -57.16 | 0 | 4 | -1 | 53 | 581.054 | 14 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NR1H2-1-E | LXR-beta (cluster #1 Of 3), Eukaryotic | Eukaryotes | 78 | 0.24 | Binding ≤ 10μM |
| NR1H3-1-E | LXR-alpha (cluster #1 Of 2), Eukaryotic | Eukaryotes | 80 | 0.24 | Binding ≤ 10μM |
| NR1I2-1-E | Pregnane X Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 2000 | 0.19 | Binding ≤ 10μM |
| NR1H2-1-E | LXR-beta (cluster #1 Of 2), Eukaryotic | Eukaryotes | 410 | 0.22 | Functional ≤ 10μM |
| NR1H3-1-E | LXR-alpha (cluster #1 Of 1), Eukaryotic | Eukaryotes | 97 | 0.24 | Functional ≤ 10μM |
| Z50594-1-O | Mus Musculus (cluster #1 Of 9), Other | Other | 50 | 0.25 | Functional ≤ 10μM |
| Z80418-2-O | RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other | Other | 29 | 0.26 | Functional ≤ 10μM |
| Z80548-3-O | THP-1 (Acute Monocytic Leukemia Cells) (cluster #3 Of 5), Other | Other | 434 | 0.22 | Functional ≤ 10μM |
| Z81020-3-O | HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other | Other | 210 | 0.23 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NR1H3_HUMAN | Q13133 | LXR-alpha, Human | 100 | 0.24 | Binding ≤ 1μM |
| NR1H2_HUMAN | P55055 | LXR-beta, Human | 12 | 0.27 | Binding ≤ 1μM |
| NR1H3_HUMAN | Q13133 | LXR-alpha, Human | 100 | 0.24 | Binding ≤ 10μM |
| NR1H2_HUMAN | P55055 | LXR-beta, Human | 12 | 0.27 | Binding ≤ 10μM |
| NR1I2_HUMAN | O75469 | Pregnane X Receptor, Human | 2000 | 0.19 | Binding ≤ 10μM |
| Z81020 | Z81020 | HepG2 (Hepatoblastoma Cells) | 2002 | 0.19 | Functional ≤ 10μM |
| NR1H3_HUMAN | Q13133 | LXR-alpha, Human | 175 | 0.23 | Functional ≤ 10μM |
| NR1H2_HUMAN | P55055 | LXR-beta, Human | 130 | 0.24 | Functional ≤ 10μM |
| Z50594 | Z50594 | Mus Musculus | 50 | 0.25 | Functional ≤ 10μM |
| Z80418 | Z80418 | RAW264.7 (Monocytic-macrophage Leukemia Cells) | 29 | 0.26 | Functional ≤ 10μM |
| Z80548 | Z80548 | THP-1 (Acute Monocytic Leukemia Cells) | 10 | 0.27 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Nuclear Receptor transcription pathway |
No pre-computed analogs available. Try a structural similarity search.