| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 19th, 2009 | 30 | Yes |
Popular Name: 1-[(1R,2S,3S,4R)-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-2,4,5-trimethoxy-benzene 1-[(1R,2S,3S,4R)-2,3-dimethyl-4-…
None
| 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) | 4.12 | 9.25 | -12.41 | 0 | 6 | 0 | 55 | 416.514 | 8 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NOS1-1-E | Nitric-oxide Synthase, Brain (cluster #1 Of 7), Eukaryotic | Eukaryotes | 5900 | 0.24 | Binding ≤ 10μM |
| NOS2-4-E | Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic | Eukaryotes | 5900 | 0.24 | Binding ≤ 10μM |
| NOS3-2-E | Nitric Oxide Synthase, Endothelial (cluster #2 Of 7), Eukaryotic | Eukaryotes | 5900 | 0.24 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NOS2_MOUSE | P29477 | Nitric Oxide Synthase, Inducible, Mouse | 5900 | 0.24 | Binding ≤ 10μM |
| NOS1_MOUSE | Q9Z0J4 | Nitric-oxide Synthase, Brain, Mouse | 5900 | 0.24 | Binding ≤ 10μM |
| NOS3_MOUSE | P70313 | Nitric-oxide Synthase, Endothelial, Mouse | 5900 | 0.24 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| eNOS activation | |
| Nitric oxide stimulates guanylate cyclase | |
| NOSIP mediated eNOS trafficking | |
| NOSTRIN mediated eNOS trafficking | |
| Phagosomal maturation (early endosomal stage) | |
| Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation | |
| VEGFR2 mediated vascular permeability |
