| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 2nd, 2009 | 27 | Yes |
Popular Name: N-methyl-N-phenyl-4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]benzenesulfonamide N-methyl-N-phenyl-4-[2,2,2-trifl…
| 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) | 4.19 | 5.2 | -10.76 | 1 | 4 | 0 | 58 | 413.339 | 6 | ↓ |
| Mid Mid (pH 6-8) | 4.19 | 5.69 | -39.97 | 0 | 4 | -1 | 60 | 412.331 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NR1H3-1-E | LXR-alpha (cluster #1 Of 2), Eukaryotic | Eukaryotes | 100 | 0.36 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NR1H3_HUMAN | Q13133 | LXR-alpha, Human | 100 | 0.36 | Binding ≤ 1μM |
| NR1H3_HUMAN | Q13133 | LXR-alpha, Human | 100 | 0.36 | Binding ≤ 10μM |
