| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 19th, 2011 | 18 | Yes |
| 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) | 4.49 | 7.72 | -48.5 | 1 | 3 | -1 | 60 | 261.684 | 2 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AK1C1-1-E | Aldo-keto Reductase Family 1 Member C1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 3 | 0.66 | Binding ≤ 10μM |
| AK1C2-1-E | Aldo-keto Reductase Family 1 Member C2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 63 | 0.56 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AK1C1_HUMAN | Q04828 | Aldo-keto Reductase Family 1 Member C1, Human | 2.6 | 0.67 | Binding ≤ 1μM |
| AK1C2_HUMAN | P52895 | Aldo-keto Reductase Family 1 Member C2, Human | 63 | 0.56 | Binding ≤ 1μM |
| AK1C1_HUMAN | Q04828 | Aldo-keto Reductase Family 1 Member C1, Human | 2.6 | 0.67 | Binding ≤ 10μM |
| AK1C2_HUMAN | P52895 | Aldo-keto Reductase Family 1 Member C2, Human | 63 | 0.56 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Retinoid metabolism and transport | |
| Synthesis of bile acids and bile salts via 24-hydroxycholesterol | |
| Synthesis of bile acids and bile salts via 27-hydroxycholesterol | |
| Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol |
