| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 14th, 2009 | 26 | Yes |
Popular Name: 2-[4-[benzyl(ethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoro-propan-2-ol 2-[4-[benzyl(ethyl)amino]phenyl]…
| 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) | 5.06 | 8.93 | -5.77 | 1 | 2 | 0 | 23 | 377.328 | 7 | ↓ |
| Hi High (pH 8-9.5) | 5.06 | 9.45 | -41.09 | 0 | 2 | -1 | 26 | 376.32 | 7 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NR1H2-2-E | LXR-beta (cluster #2 Of 3), Eukaryotic | Eukaryotes | 30 | 0.41 | Binding ≤ 10μM |
| NR1H3-1-E | LXR-alpha (cluster #1 Of 2), Eukaryotic | Eukaryotes | 50 | 0.39 | Binding ≤ 10μM |
| NR1H2-1-E | LXR-beta (cluster #1 Of 2), Eukaryotic | Eukaryotes | 400 | 0.34 | Functional ≤ 10μM |
| NR1H3-1-E | LXR-alpha (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1100 | 0.32 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NR1H3_HUMAN | Q13133 | LXR-alpha, Human | 50 | 0.39 | Binding ≤ 1μM |
| NR1H2_HUMAN | P55055 | LXR-beta, Human | 30 | 0.41 | Binding ≤ 1μM |
| NR1H3_HUMAN | Q13133 | LXR-alpha, Human | 50 | 0.39 | Binding ≤ 10μM |
| NR1H2_HUMAN | P55055 | LXR-beta, Human | 30 | 0.41 | Binding ≤ 10μM |
| NR1H3_HUMAN | Q13133 | LXR-alpha, Human | 1100 | 0.32 | Functional ≤ 10μM |
| NR1H2_HUMAN | P55055 | LXR-beta, Human | 400 | 0.34 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Nuclear Receptor transcription pathway |
