UCSF

ZINC12360812

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 9th, 2008 28 Yes

Popular Name: 1,3-benzodioxol-5-ylBLAHdione 1,3-benzodioxol-5-ylBLAHdione

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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) 2.12 -4.31 -12.06 2 7 0 84 375.384 1 ↓

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 12 0.40 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 600 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE5A_BOVIN Q28156 Phosphodiesterase 5A, Bovin 11 0.40 Binding ≤ 1μM
PDE5A_BOVIN Q28156 Phosphodiesterase 5A, Bovin 11 0.40 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 300 0.33 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
cGMP effects

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