| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 20th, 2008 | 27 | Yes |
Popular Name: (2S)-2-[3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl]propanoic (2S)-2-[3-[(4,5,7-trifluoro-1,3-…
| 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) | 4.21 | 2.14 | -54.29 | 0 | 4 | -1 | 58 | 389.378 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AK1A1-1-E | Aldehyde Reductase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 6500 | 0.27 | Binding ≤ 10μM |
| ALDR-1-E | Aldose Reductase (cluster #1 Of 5), Eukaryotic | Eukaryotes | 163 | 0.35 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ALDR_HUMAN | P15121 | Aldose Reductase, Human | 163 | 0.35 | Binding ≤ 1μM |
| AK1A1_HUMAN | P14550 | Aldehyde Reductase, Human | 6500 | 0.27 | Binding ≤ 10μM |
| ALDR_HUMAN | P15121 | Aldose Reductase, Human | 163 | 0.35 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Pregnenolone biosynthesis |
