UCSF

ZINC28219052

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 25th, 2009 21 Yes

Popular Name: 4-[(4-chlorophenyl)methyl]-6,7-dihydro-1H-imidazo[1,2-a]purin-9-one 4-[(4-chlorophenyl)methyl]-6,7-d…

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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) 2.84 8.79 -11.68 1 6 0 68 301.737 2 ↓
Mid Mid (pH 6-8) 2.84 9.84 -50.2 2 6 1 70 302.745 2 ↓
Lo Low (pH 4.5-6) 2.84 10.27 -109.59 3 6 2 71 303.753 2 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US4298734; US4366156; US4404380; US4489078; US4642345 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE2A-1-E Phosphodiesterase 2A (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
PDE4A-3-E Phosphodiesterase 4A (cluster #3 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
PDE4B-2-E Phosphodiesterase 4B (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
PDE4C-2-E Phosphodiesterase 4C (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
PDE4D-2-E Phosphodiesterase 4D (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE2A_RAT Q01062 Phosphodiesterase 2A, Rat 0.1 0.67 Binding ≤ 1μM
PDE4A_RAT P54748 Phosphodiesterase 4A, Rat 0.1 0.67 Binding ≤ 1μM
PDE4B_RAT P14646 Phosphodiesterase 4B, Rat 0.1 0.67 Binding ≤ 1μM
PDE4C_RAT P14644 Phosphodiesterase 4C, Rat 0.1 0.67 Binding ≤ 1μM
PDE4D_RAT P14270 Phosphodiesterase 4D, Rat 0.1 0.67 Binding ≤ 1μM
PDE5A_RAT O54735 Phosphodiesterase 5A, Rat 0.1 0.67 Binding ≤ 1μM
PDE2A_RAT Q01062 Phosphodiesterase 2A, Rat 0.1 0.67 Binding ≤ 10μM
PDE4A_RAT P54748 Phosphodiesterase 4A, Rat 0.1 0.67 Binding ≤ 10μM
PDE4B_RAT P14646 Phosphodiesterase 4B, Rat 0.1 0.67 Binding ≤ 10μM
PDE4C_RAT P14644 Phosphodiesterase 4C, Rat 0.1 0.67 Binding ≤ 10μM
PDE4D_RAT P14270 Phosphodiesterase 4D, Rat 0.1 0.67 Binding ≤ 10μM
PDE5A_RAT O54735 Phosphodiesterase 5A, Rat 0.1 0.67 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% )