UCSF

ZINC05447786

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 2nd, 2006 28 No

Popular Name: 7-[2-hydroxy-3-(2-naphthyloxy)propyl]-3-methyl-8-sulfanyl-3,7-dihydro-1H-purine-2,6-dione 7-[2-hydroxy-3-(2-naphthyloxy)pr…

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Other Names:

MFCD01185870

Download: MOL2 SDF SMILES Flexibase

Physical Representations

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) 2.17 2.46 -101.02 1 8 -2 111 396.428 5 ↓
Mid Mid (pH 6-8) 1.25 6.81 -17.05 3 8 0 105 398.444 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.33 Binding ≤ 10μM
PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.33 Binding ≤ 10μM
PDE1C-1-E Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.33 Binding ≤ 10μM
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 8700 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE1A_HUMAN P54750 Phosphodiesterase 1A, Human 300 0.33 Binding ≤ 1μM
PDE1B_HUMAN Q01064 Phosphodiesterase 1B, Human 300 0.33 Binding ≤ 1μM
PDE1C_HUMAN Q14123 Phosphodiesterase 1C, Human 300 0.33 Binding ≤ 1μM
PDE1A_HUMAN P54750 Phosphodiesterase 1A, Human 300 0.33 Binding ≤ 10μM
PDE1B_HUMAN Q01064 Phosphodiesterase 1B, Human 300 0.33 Binding ≤ 10μM
PDE1C_HUMAN Q14123 Phosphodiesterase 1C, Human 300 0.33 Binding ≤ 10μM
PDE5A_HUMAN O76074 Phosphodiesterase 5A, Human 8700 0.25 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Cam-PDE 1 activation
cGMP effects
G alpha (s) signalling events

Analogs ( Draw Identity 99% 90% 80% 70% )