| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 12th, 2009 | 18 | No |
Popular Name: (4S,5R)-1-butyl-3-propyl-5,9-dihydro-4H-purine-2,6-dione (4S,5R)-1-butyl-3-propyl-5,9-dih…
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| 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) | 1.20 | 3.85 | -11.6 | 1 | 6 | 0 | 65 | 252.318 | 5 | ↓ |
| Lo Low (pH 4.5-6) | 1.20 | 4.82 | -49.03 | 2 | 6 | 1 | 67 | 253.326 | 5 | ↓ |
| Lo Low (pH 4.5-6) | 1.20 | 4.81 | -49.62 | 2 | 6 | 1 | 67 | 253.326 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PDE4A-2-E | Phosphodiesterase 4A (cluster #2 Of 3), Eukaryotic | Eukaryotes | 2200 | 0.44 | Binding ≤ 10μM |
| PDE4B-1-E | Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic | Eukaryotes | 2200 | 0.44 | Binding ≤ 10μM |
| PDE4C-1-E | Phosphodiesterase 4C (cluster #1 Of 2), Eukaryotic | Eukaryotes | 2200 | 0.44 | Binding ≤ 10μM |
| PDE4D-1-E | Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic | Eukaryotes | 2200 | 0.44 | Binding ≤ 10μM |
| Z50512-4-O | Cavia Porcellus (cluster #4 Of 7), Other | Other | 450 | 0.49 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PDE4A_HUMAN | P27815 | Phosphodiesterase 4A, Human | 2200 | 0.44 | Binding ≤ 10μM |
| PDE4B_HUMAN | Q07343 | Phosphodiesterase 4B, Human | 2200 | 0.44 | Binding ≤ 10μM |
| PDE4C_HUMAN | Q08493 | Phosphodiesterase 4C, Human | 2200 | 0.44 | Binding ≤ 10μM |
| PDE4D_HUMAN | Q08499 | Phosphodiesterase 4D, Human | 2200 | 0.44 | Binding ≤ 10μM |
| Z50512 | Z50512 | Cavia Porcellus | 450 | 0.49 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| DARPP-32 events | |
| G alpha (s) signalling events |
