| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 9th, 2004 | 25 | No |
Popular Name: 1-[(2,4-dinitrophenyl)thio]-2,4-dinitrobenzene 1-[(2,4-dinitrophenyl)thio]-2,4-…
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CAS Number: 2253-67-0
| 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) | 3.60 | 11.05 | -14.05 | 0 | 12 | 0 | 183 | 366.267 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TRXR1-3-E | Thioredoxin Reductase 1 (cluster #3 Of 3), Eukaryotic | Eukaryotes | 4000 | 0.30 | Binding ≤ 10μM |
| TRXR2-1-E | Thioredoxin Reductase 2, Mitochondrial (cluster #1 Of 1), Eukaryotic | Eukaryotes | 4000 | 0.30 | Binding ≤ 10μM |
| TRXR3-1-E | Thioredoxin Reductase 3 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 4000 | 0.30 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TRXR2_PLAF7 | P61076 | Thioredoxin Reductase, Plaf7 | 200 | 0.38 | Binding ≤ 1μM |
| TRXR2_PLAF7 | P61076 | Thioredoxin Reductase, Plaf7 | 200 | 0.38 | Binding ≤ 10μM |
| TRXR1_HUMAN | Q16881 | Thioredoxin Reductase 1, Human | 4000 | 0.30 | Binding ≤ 10μM |
| TRXR2_HUMAN | Q9NNW7 | Thioredoxin Reductase 2, Human | 4000 | 0.30 | Binding ≤ 10μM |
| TRXR3_HUMAN | Q86VQ6 | Thioredoxin Reductase 3, Human | 4000 | 0.30 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Detoxification of Reactive Oxygen Species | |
| PPARA activates gene expression | |
| Synthesis and interconversion of nucleotide di- and triphosphates |
No pre-computed analogs available. Try a structural similarity search.