In ZINC since | Heavy atoms | Benign functionality |
---|---|---|
August 1st, 2006 | 25 | Yes |
Popular Name: 1-benzyl-3-(3-chlorophenyl)-3,9-dihydro-1H-purine-2,6-dione 1-benzyl-3-(3-chlorophenyl)-3,9-…
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) | 3.73 | 11.11 | -13.04 | 1 | 6 | 0 | 73 | 352.781 | 3 | ↓ |
Mid Mid (pH 6-8) | 3.73 | 11.59 | -46.83 | 2 | 6 | 1 | 74 | 353.789 | 3 | ↓ |
Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
---|---|---|---|---|---|
PDE4A-3-E | Phosphodiesterase 4A (cluster #3 Of 3), Eukaryotic | Eukaryotes | 6550 | 0.29 | Binding ≤ 10μM |
PDE4B-2-E | Phosphodiesterase 4B (cluster #2 Of 2), Eukaryotic | Eukaryotes | 6550 | 0.29 | Binding ≤ 10μM |
PDE4C-2-E | Phosphodiesterase 4C (cluster #2 Of 2), Eukaryotic | Eukaryotes | 6550 | 0.29 | Binding ≤ 10μM |
PDE4D-2-E | Phosphodiesterase 4D (cluster #2 Of 2), Eukaryotic | Eukaryotes | 6550 | 0.29 | Binding ≤ 10μM |
Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
---|---|---|---|---|---|
PDE4A_HUMAN | P27815 | Phosphodiesterase 4A, Human | 42 | 0.41 | Binding ≤ 1μM |
PDE4B_HUMAN | Q07343 | Phosphodiesterase 4B, Human | 42 | 0.41 | Binding ≤ 1μM |
PDE4C_HUMAN | Q08493 | Phosphodiesterase 4C, Human | 42 | 0.41 | Binding ≤ 1μM |
PDE4D_HUMAN | Q08499 | Phosphodiesterase 4D, Human | 42 | 0.41 | Binding ≤ 1μM |
PDE4A_HUMAN | P27815 | Phosphodiesterase 4A, Human | 42 | 0.41 | Binding ≤ 10μM |
PDE4B_HUMAN | Q07343 | Phosphodiesterase 4B, Human | 42 | 0.41 | Binding ≤ 10μM |
PDE4C_HUMAN | Q08493 | Phosphodiesterase 4C, Human | 42 | 0.41 | Binding ≤ 10μM |
PDE4D_HUMAN | Q08499 | Phosphodiesterase 4D, Human | 42 | 0.41 | Binding ≤ 10μM |
Description | Species |
---|---|
DARPP-32 events | |
G alpha (s) signalling events |