UCSF

ZINC05996560

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 22nd, 2006 19 Yes

Popular Name: 9-(2-Fluorobenzyl)-6-(methylamino)-9H-purine hydrochloride; 9H-Purin-6-amine, 9-((2-fluorophenyl)methyl)-N-methyl-, hydrochloride; BW A78U hydrochloride; C13H12FN5.HCl; LS-126392 9-(2-Fluorobenzyl)-6-(methylamin…

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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) 2.39 -0.42 -13.58 1 5 0 55 257.272 3 ↓

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 3700 0.40 Binding ≤ 10μM
PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 3700 0.40 Binding ≤ 10μM
PDE1C-1-E Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 3700 0.40 Binding ≤ 10μM
PDE4A-3-E Phosphodiesterase 4A (cluster #3 Of 3), Eukaryotic Eukaryotes 3000 0.41 Binding ≤ 10μM
PDE4B-2-E Phosphodiesterase 4B (cluster #2 Of 2), Eukaryotic Eukaryotes 3000 0.41 Binding ≤ 10μM
PDE4C-2-E Phosphodiesterase 4C (cluster #2 Of 2), Eukaryotic Eukaryotes 3000 0.41 Binding ≤ 10μM
PDE4D-2-E Phosphodiesterase 4D (cluster #2 Of 2), Eukaryotic Eukaryotes 3000 0.41 Binding ≤ 10μM
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 6500 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE1A_HUMAN P54750 Phosphodiesterase 1A, Human 3700 0.40 Binding ≤ 10μM
PDE1B_HUMAN Q01064 Phosphodiesterase 1B, Human 3700 0.40 Binding ≤ 10μM
PDE1C_HUMAN Q14123 Phosphodiesterase 1C, Human 3700 0.40 Binding ≤ 10μM
PDE4A_HUMAN P27815 Phosphodiesterase 4A, Human 2000 0.42 Binding ≤ 10μM
PDE4B_HUMAN Q07343 Phosphodiesterase 4B, Human 2000 0.42 Binding ≤ 10μM
PDE4C_HUMAN Q08493 Phosphodiesterase 4C, Human 2000 0.42 Binding ≤ 10μM
PDE4D_HUMAN Q08499 Phosphodiesterase 4D, Human 2000 0.42 Binding ≤ 10μM
PDE5A_HUMAN O76074 Phosphodiesterase 5A, Human 6500 0.38 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Cam-PDE 1 activation
cGMP effects
DARPP-32 events
G alpha (s) signalling events

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