| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| August 19th, 2011 | 34 | Yes |
Popular Name: (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-benzimidazol-1-yl]-N,2-dicyclohexyl-acetamide (2S)-2-[2-(4-chlorophenyl)-5,6-d…
| 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) | 7.81 | 14.14 | -13.33 | 1 | 4 | 0 | 47 | 486.006 | 5 | ↓ |
| Lo Low (pH 4.5-6) | 7.81 | 15.54 | -34.14 | 2 | 4 | 1 | 48 | 487.014 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KCNH2-1-E | HERG (cluster #1 Of 5), Eukaryotic | Eukaryotes | 1400 | 0.24 | Binding ≤ 10μM |
| NR1H4-1-E | Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic | Eukaryotes | 10 | 0.33 | Binding ≤ 10μM |
| NR1H4-1-E | Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic | Eukaryotes | 50 | 0.30 | Functional ≤ 10μM |
| CP2C9-1-E | Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 6700 | 0.21 | ADME/T ≤ 10μM |
| CP3A4-2-E | Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 7600 | 0.21 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NR1H4_HUMAN | Q96RI1 | Bile Acid Receptor FXR, Human | 10 | 0.33 | Binding ≤ 1μM |
| NR1H4_HUMAN | Q96RI1 | Bile Acid Receptor FXR, Human | 10 | 0.33 | Binding ≤ 10μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 1400 | 0.24 | Binding ≤ 10μM |
| NR1H4_HUMAN | Q96RI1 | Bile Acid Receptor FXR, Human | 50 | 0.30 | Functional ≤ 10μM |
| CP2C9_HUMAN | P11712 | Cytochrome P450 2C9, Human | 6700 | 0.21 | ADME/T ≤ 10μM |
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 7600 | 0.21 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Aflatoxin activation and detoxification | |
| CYP2E1 reactions | |
| Endogenous sterols | |
| PPARA activates gene expression | |
| Recycling of bile acids and salts | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of bile acids and bile salts | |
| Synthesis of bile acids and bile salts via 27-hydroxycholesterol | |
| Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Voltage gated Potassium channels | |
| Xenobiotics |
No pre-computed analogs available. Try a structural similarity search.
