| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 26th, 2008 | 32 | No |
None
| 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) | 6.37 | 4.19 | -13.95 | 4 | 6 | 0 | 107 | 438.52 | 9 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Target | Tumor necrosis factor(P01375)&Interleukin-1 beta(P01584)&Prostaglandin G/H synthase 2(P35354) | Herbal Ingredients Targets |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PDE3A-1-E | Phosphodiesterase 3A (cluster #1 Of 2), Eukaryotic | Eukaryotes | 1250 | 0.26 | Binding ≤ 10μM |
| PDE3B-1-E | Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic | Eukaryotes | 1250 | 0.26 | Binding ≤ 10μM |
| PDE4A-1-E | Phosphodiesterase 4A (cluster #1 Of 3), Eukaryotic | Eukaryotes | 8270 | 0.22 | Binding ≤ 10μM |
| PDE4B-1-E | Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic | Eukaryotes | 8270 | 0.22 | Binding ≤ 10μM |
| PDE4C-1-E | Phosphodiesterase 4C (cluster #1 Of 2), Eukaryotic | Eukaryotes | 8270 | 0.22 | Binding ≤ 10μM |
| PDE4D-1-E | Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic | Eukaryotes | 8270 | 0.22 | Binding ≤ 10μM |
| PDE5A-2-E | Phosphodiesterase 5A (cluster #2 Of 2), Eukaryotic | Eukaryotes | 640 | 0.27 | Binding ≤ 10μM |
| PGH1-6-E | Cyclooxygenase-1 (cluster #6 Of 6), Eukaryotic | Eukaryotes | 600 | 0.27 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 600 | 0.27 | Binding ≤ 1μM |
| PDE5A_RAT | O54735 | Phosphodiesterase 5A, Rat | 640 | 0.27 | Binding ≤ 1μM |
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 600 | 0.27 | Binding ≤ 10μM |
| PDE3A_RAT | Q62865 | Phosphodiesterase 3A, Rat | 1250 | 0.26 | Binding ≤ 10μM |
| PDE3B_RAT | Q63085 | Phosphodiesterase 3B, Rat | 1250 | 0.26 | Binding ≤ 10μM |
| PDE4A_RAT | P54748 | Phosphodiesterase 4A, Rat | 8270 | 0.22 | Binding ≤ 10μM |
| PDE4B_RAT | P14646 | Phosphodiesterase 4B, Rat | 8270 | 0.22 | Binding ≤ 10μM |
| PDE4C_RAT | P14644 | Phosphodiesterase 4C, Rat | 8270 | 0.22 | Binding ≤ 10μM |
| PDE4D_RAT | P14270 | Phosphodiesterase 4D, Rat | 8270 | 0.22 | Binding ≤ 10μM |
| PDE5A_RAT | O54735 | Phosphodiesterase 5A, Rat | 640 | 0.27 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| cGMP effects | |
| COX reactions | |
| DARPP-32 events | |
| G alpha (s) signalling events | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
