UCSF

ZINC28352096

Substance Information

In ZINC since Heavy atoms Benign functionality
February 26th, 2009 37 Yes

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) 1.87 4.24 -17.59 2 11 0 133 530.651 8
Mid Mid (pH 6-8) 1.87 3.78 -22.44 2 11 0 133 530.651 8
Mid Mid (pH 6-8) 2.33 2.41 -58.84 1 11 -1 136 529.643 8

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 10 0.30 Binding ≤ 10μM
PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.30 Binding ≤ 10μM
PDE1C-1-E Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.30 Binding ≤ 10μM
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE1A_HUMAN P54750 Phosphodiesterase 1A, Human 10 0.30 Binding ≤ 1μM
PDE1B_HUMAN Q01064 Phosphodiesterase 1B, Human 10 0.30 Binding ≤ 1μM
PDE1C_HUMAN Q14123 Phosphodiesterase 1C, Human 10 0.30 Binding ≤ 1μM
PDE5A_HUMAN O76074 Phosphodiesterase 5A, Human 1 0.34 Binding ≤ 1μM
PDE1A_HUMAN P54750 Phosphodiesterase 1A, Human 10 0.30 Binding ≤ 10μM
PDE1B_HUMAN Q01064 Phosphodiesterase 1B, Human 10 0.30 Binding ≤ 10μM
PDE1C_HUMAN Q14123 Phosphodiesterase 1C, Human 10 0.30 Binding ≤ 10μM
PDE5A_HUMAN O76074 Phosphodiesterase 5A, Human 1 0.34 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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