UCSF

ZINC28882023

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 8th, 2009 38 Yes

Popular Name: 8-[(6,7-dimethoxy-4-isoquinolyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1-methyl-7H-purine-2,6-dione 8-[(6,7-dimethoxy-4-isoquinolyl)…

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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) 3.02 8.93 -18.99 1 11 0 123 517.542 8 ↓
Mid Mid (pH 6-8) 3.02 9.38 -57.77 2 11 1 124 518.55 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 33 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE5A_HUMAN O76074 Phosphodiesterase 5A, Human 33 0.28 Binding ≤ 1μM
PDE5A_HUMAN O76074 Phosphodiesterase 5A, Human 33 0.28 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
cGMP effects

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