UCSF

ZINC08379230

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 11th, 2006 26 Yes

Popular Name: 4-(chloro-oxo-BLAHyl)benzoic 4-(chloro-oxo-BLAHyl)benzoic

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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) 5.49 -1.75 -52.85 2 5 -1 81 369.828 2 ↓

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 890 0.33 Binding ≤ 10μM
PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 890 0.33 Binding ≤ 10μM
PDE1C-1-E Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 890 0.33 Binding ≤ 10μM
PDE4D-1-E Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic Eukaryotes 470 0.34 Binding ≤ 10μM
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 8500 0.27 Binding ≤ 10μM
PDE7A-1-E Phosphodiesterase 7A (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE1A_HUMAN P54750 Phosphodiesterase 1A, Human 890 0.33 Binding ≤ 1μM
PDE1B_HUMAN Q01064 Phosphodiesterase 1B, Human 890 0.33 Binding ≤ 1μM
PDE1C_HUMAN Q14123 Phosphodiesterase 1C, Human 890 0.33 Binding ≤ 1μM
PDE4D_HUMAN Q08499 Phosphodiesterase 4D, Human 470 0.34 Binding ≤ 1μM
PDE7A_HUMAN Q13946 Phosphodiesterase 7A, Human 10 0.43 Binding ≤ 1μM
PDE1A_HUMAN P54750 Phosphodiesterase 1A, Human 890 0.33 Binding ≤ 10μM
PDE1B_HUMAN Q01064 Phosphodiesterase 1B, Human 890 0.33 Binding ≤ 10μM
PDE1C_HUMAN Q14123 Phosphodiesterase 1C, Human 890 0.33 Binding ≤ 10μM
PDE4D_HUMAN Q08499 Phosphodiesterase 4D, Human 470 0.34 Binding ≤ 10μM
PDE5A_HUMAN O76074 Phosphodiesterase 5A, Human 8500 0.27 Binding ≤ 10μM
PDE7A_HUMAN Q13946 Phosphodiesterase 7A, Human 10 0.43 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% )