| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 28th, 2009 | 13 | Yes |
Popular Name: (4R,4aR,9aR)-4-methyl-4,4a,5,6,7,8,9,9a-octahydro-3H-cyclohepta[e]pyridin-2-amine (4R,4aR,9aR)-4-methyl-4,4a,5,6,7…
| 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) | 2.80 | 4.56 | -29.87 | 3 | 2 | 1 | 40 | 181.303 | 0 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NOS1-4-E | Nitric-oxide Synthase, Brain (cluster #4 Of 7), Eukaryotic | Eukaryotes | 1300 | 0.63 | Binding ≤ 10μM |
| NOS2-1-E | Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic | Eukaryotes | 860 | 0.65 | Binding ≤ 10μM |
| NOS3-1-E | Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic | Eukaryotes | 4500 | 0.58 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NOS2_HUMAN | P35228 | Nitric Oxide Synthase, Inducible, Human | 860 | 0.65 | Binding ≤ 1μM |
| NOS2_HUMAN | P35228 | Nitric Oxide Synthase, Inducible, Human | 860 | 0.65 | Binding ≤ 10μM |
| NOS1_HUMAN | P29475 | Nitric-oxide Synthase, Brain, Human | 1300 | 0.63 | Binding ≤ 10μM |
| NOS3_HUMAN | P29474 | Nitric-oxide Synthase, Endothelial, Human | 4500 | 0.58 | 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 |
