| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 20th, 2008 | 28 | Yes |
Popular Name: 4-(4-amino-5,8-difluoro-spiro[1H-quinazoline-2,4'-piperidine]-1'-carbonyl)benzonitrile 4-(4-amino-5,8-difluoro-spiro[1H…
| 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) | 1.26 | 6.3 | -42.24 | 4 | 6 | 1 | 96 | 382.394 | 1 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NOS1-1-E | Nitric-oxide Synthase, Brain (cluster #1 Of 7), Eukaryotic | Eukaryotes | 3300 | 0.27 | Binding ≤ 10μM |
| NOS2-4-E | Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic | Eukaryotes | 48 | 0.37 | Binding ≤ 10μM |
| Z80120-1-O | DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other | Other | 1600 | 0.29 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NOS2_HUMAN | P35228 | Nitric Oxide Synthase, Inducible, Human | 48 | 0.37 | Binding ≤ 1μM |
| NOS2_HUMAN | P35228 | Nitric Oxide Synthase, Inducible, Human | 48 | 0.37 | Binding ≤ 10μM |
| NOS1_HUMAN | P29475 | Nitric-oxide Synthase, Brain, Human | 3300 | 0.27 | Binding ≤ 10μM |
| Z80120 | Z80120 | DLD-1 (Colon Adenocarcinoma Cells) | 1600 | 0.29 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Nitric oxide stimulates guanylate cyclase | |
| Phagosomal maturation (early endosomal stage) |
