UCSF

ZINC13528001

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 32 Yes

Popular Name: 1,3-benzodioxol-5-yl-butyl-BLAHdione 1,3-benzodioxol-5-yl-butyl-BLAHd…

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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) 3.80 9.41 -12.59 1 7 0 75 431.492 4 ↓

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 5 0.36 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 600 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE5A_BOVIN Q28156 Phosphodiesterase 5A, Bovin 138 0.30 Binding ≤ 1μM
PDE5A_BOVIN Q28156 Phosphodiesterase 5A, Bovin 138 0.30 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 3500 0.24 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
cGMP effects

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