| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 2nd, 2009 | 33 | Yes |
Popular Name: PDE5 inhibitor 42 PDE5 inhibitor 42
Find On: PubMed — Wikipedia — Google
CAS Number: 936449-28-4
| 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) | 3.84 | 13.32 | -49.29 | 1 | 10 | -1 | 121 | 452.539 | 9 | ↓ |
| Mid Mid (pH 6-8) | 3.84 | 13.83 | -64.77 | 2 | 10 | 0 | 122 | 453.547 | 9 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KCNH2-1-E | HERG (cluster #1 Of 5), Eukaryotic | Eukaryotes | 1100 | 0.25 | Binding ≤ 10μM |
| PDE5A-1-E | Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic | Eukaryotes | 0 | 0.00 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PDE5A_HUMAN | O76074 | Phosphodiesterase 5A, Human | 0.1 | 0.42 | Binding ≤ 1μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 1100 | 0.25 | Binding ≤ 10μM |
| PDE5A_HUMAN | O76074 | Phosphodiesterase 5A, Human | 0.1 | 0.42 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| cGMP effects | |
| Voltage gated Potassium channels |
No pre-computed analogs available. Try a structural similarity search.