| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 6th, 2010 | 23 | No |
Popular Name: 9-Nitrooleate 9-Nitrooleate
Find On: PubMed — Wikipedia — Google
CAS Number: 875685-44-2
| 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) | 7.24 | 14.88 | -48.79 | 0 | 5 | -1 | 86 | 326.457 | 16 | ↓ |
| Lo Low (pH 4.5-6) | 7.24 | 12.9 | -11.26 | 1 | 5 | 0 | 83 | 327.465 | 16 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PPARG-2-E | Peroxisome Proliferator-activated Receptor Gamma (cluster #2 Of 2), Eukaryotic | Eukaryotes | 980 | 0.37 | Binding ≤ 10μM |
| TRPA1-3-E | Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #3 Of 6), Eukaryotic | Eukaryotes | 1000 | 0.37 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PPARG_HUMAN | P37231 | Peroxisome Proliferator-activated Receptor Gamma, Human | 980 | 0.37 | Binding ≤ 1μM |
| PPARG_HUMAN | P37231 | Peroxisome Proliferator-activated Receptor Gamma, Human | 980 | 0.37 | Binding ≤ 10μM |
| TRPA1_HUMAN | O75762 | Transient Receptor Potential Cation Channel Subfamily A Member 1, Human | 1000 | 0.37 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Nuclear Receptor transcription pathway | |
| PPARA activates gene expression | |
| Transcriptional regulation of white adipocyte differentiation | |
| TRP channels |
No pre-computed analogs available. Try a structural similarity search.