UCSF

ZINC01040035

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 6th, 2004 28 Yes

Popular Name: 3-(1-benzyl-2,6-diketo-7H-purin-3-yl)benzoic-acid-methyl-ester 3-(1-benzyl-2,6-diketo-7H-purin-…

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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) 3.22 1.65 -17.45 1 8 0 98 376.372 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE4A-3-E Phosphodiesterase 4A (cluster #3 Of 3), Eukaryotic Eukaryotes 9 0.40 Binding ≤ 10μM
PDE4B-2-E Phosphodiesterase 4B (cluster #2 Of 2), Eukaryotic Eukaryotes 9 0.40 Binding ≤ 10μM
PDE4C-2-E Phosphodiesterase 4C (cluster #2 Of 2), Eukaryotic Eukaryotes 9 0.40 Binding ≤ 10μM
PDE4D-2-E Phosphodiesterase 4D (cluster #2 Of 2), Eukaryotic Eukaryotes 9 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE4A_HUMAN P27815 Phosphodiesterase 4A, Human 9 0.40 Binding ≤ 1μM
PDE4B_HUMAN Q07343 Phosphodiesterase 4B, Human 9 0.40 Binding ≤ 1μM
PDE4C_HUMAN Q08493 Phosphodiesterase 4C, Human 9 0.40 Binding ≤ 1μM
PDE4D_HUMAN Q08499 Phosphodiesterase 4D, Human 9 0.40 Binding ≤ 1μM
PDE4A_HUMAN P27815 Phosphodiesterase 4A, Human 4080 0.27 Binding ≤ 10μM
PDE4B_HUMAN Q07343 Phosphodiesterase 4B, Human 4080 0.27 Binding ≤ 10μM
PDE4C_HUMAN Q08493 Phosphodiesterase 4C, Human 4080 0.27 Binding ≤ 10μM
PDE4D_HUMAN Q08499 Phosphodiesterase 4D, Human 4080 0.27 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
DARPP-32 events
G alpha (s) signalling events

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