| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 10th, 2009 | 22 | Yes |
Popular Name: 2-[[(1-butyl-4-piperidyl)-methyl-amino]methyl]-4-chloro-benzonitrile 2-[[(1-butyl-4-piperidyl)-methyl…
| 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) | 3.96 | 9.78 | -38.01 | 1 | 3 | 1 | 31 | 320.888 | 6 | ↓ |
| Mid Mid (pH 6-8) | 3.96 | 9.76 | -36.32 | 1 | 3 | 1 | 31 | 320.888 | 6 | ↓ |
| Lo Low (pH 4.5-6) | 3.96 | 12.1 | -105.4 | 2 | 3 | 2 | 33 | 321.896 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NOS1-1-E | Nitric-oxide Synthase, Brain (cluster #1 Of 7), Eukaryotic | Eukaryotes | 420 | 0.41 | Binding ≤ 10μM |
| NOS2-3-E | Nitric Oxide Synthase, Inducible (cluster #3 Of 9), Eukaryotic | Eukaryotes | 3800 | 0.34 | Binding ≤ 10μM |
| NOS3-3-E | Nitric Oxide Synthase, Endothelial (cluster #3 Of 7), Eukaryotic | Eukaryotes | 680 | 0.39 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NOS2_HUMAN | P35228 | Nitric Oxide Synthase, Inducible, Human | 340 | 0.41 | Binding ≤ 1μM |
| NOS1_HUMAN | P29475 | Nitric-oxide Synthase, Brain, Human | 420 | 0.41 | Binding ≤ 1μM |
| NOS3_HUMAN | P29474 | Nitric-oxide Synthase, Endothelial, Human | 680 | 0.39 | Binding ≤ 1μM |
| NOS2_HUMAN | P35228 | Nitric Oxide Synthase, Inducible, Human | 340 | 0.41 | Binding ≤ 10μM |
| NOS1_HUMAN | P29475 | Nitric-oxide Synthase, Brain, Human | 420 | 0.41 | Binding ≤ 10μM |
| NOS3_HUMAN | P29474 | Nitric-oxide Synthase, Endothelial, Human | 680 | 0.39 | 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 |
