| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 6th, 2004 | 20 | Yes |
Popular Name: (2S)-3,3,3-trifluoro-2-hydroxy-2-methyl-N-(4-sulfamoylphenyl)propionamide (2S)-3,3,3-trifluoro-2-hydroxy-2…
| 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) | 0.54 | -3.01 | -15.02 | 4 | 6 | 0 | 109 | 312.269 | 4 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PDK1-3-E | Pyruvate Dehydrogenase Kinase Isoform 1 (cluster #3 Of 3), Eukaryotic | Eukaryotes | 6400 | 0.36 | Binding ≤ 10μM |
| PDK2-1-E | Pyruvate Dehydrogenase Kinase Isoform 2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 6400 | 0.36 | Binding ≤ 10μM |
| PDK3-1-E | Pyruvate Dehydrogenase Kinase Isoform 3 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 6400 | 0.36 | Binding ≤ 10μM |
| PDK4-1-E | Pyruvate Dehydrogenase Kinase Isoform 4 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 6400 | 0.36 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PDK1_HUMAN | Q15118 | Pyruvate Dehydrogenase Kinase Isoform 1, Human | 6400 | 0.36 | Binding ≤ 10μM |
| PDK2_HUMAN | Q15119 | Pyruvate Dehydrogenase Kinase Isoform 2, Human | 6400 | 0.36 | Binding ≤ 10μM |
| PDK3_HUMAN | Q15120 | Pyruvate Dehydrogenase Kinase Isoform 3, Human | 6400 | 0.36 | Binding ≤ 10μM |
| PDK4_HUMAN | Q16654 | Pyruvate Dehydrogenase Kinase Isoform 4, Human | 6400 | 0.36 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Regulation of pyruvate dehydrogenase (PDH) complex |
