| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 9th, 2011 | 29 | Yes |
Popular Name: 4-(4'-amino-1'-ethyl-5'-fluoro-spiro[piperidine-4,2'-quinazoline]-1-carbonyl)benzonitrile 4-(4'-amino-1'-ethyl-5'-fluoro-s…
| 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) | 1.77 | 8.68 | -37.67 | 3 | 6 | 1 | 87 | 392.458 | 2 | ↓ |
| Hi High (pH 8-9.5) | 1.90 | 8.22 | -19.37 | 2 | 6 | 0 | 83 | 391.45 | 2 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NOS2-4-E | Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic | Eukaryotes | 1200 | 0.29 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NOS2_HUMAN | P35228 | Nitric Oxide Synthase, Inducible, Human | 1200 | 0.29 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Nitric oxide stimulates guanylate cyclase | |
| Phagosomal maturation (early endosomal stage) |
