| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| August 8th, 2009 | 17 | Yes |
Popular Name: 4-chloro-2-[(1R)-1-ethyl-3-(methylamino)propoxy]benzonitrile 4-chloro-2-[(1R)-1-ethyl-3-(meth…
| 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) | 2.91 | 6.92 | -41.98 | 2 | 3 | 1 | 50 | 253.753 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NOS2-4-E | Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic | Eukaryotes | 51 | 0.60 | Binding ≤ 10μM |
| SC6A2-2-E | Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic | Eukaryotes | 7100 | 0.42 | Binding ≤ 10μM |
| CP2D6-2-E | Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 400 | 0.53 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NOS2_HUMAN | P35228 | Nitric Oxide Synthase, Inducible, Human | 51 | 0.60 | Binding ≤ 1μM |
| NOS2_HUMAN | P35228 | Nitric Oxide Synthase, Inducible, Human | 3600 | 0.45 | Binding ≤ 10μM |
| SC6A2_HUMAN | P23975 | Norepinephrine Transporter, Human | 7100 | 0.42 | Binding ≤ 10μM |
| CP2D6_HUMAN | P10635 | Cytochrome P450 2D6, Human | 400 | 0.53 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| CYP2E1 reactions | |
| Fatty acids | |
| Miscellaneous substrates | |
| Na+/Cl- dependent neurotransmitter transporters | |
| Nitric oxide stimulates guanylate cyclase | |
| Phagosomal maturation (early endosomal stage) | |
| Xenobiotics |
