UCSF

ZINC36093420

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 39 No

Popular Name: [(1S,3S,6R,8S,9R)-8-(2-amino-6-hydroxy-purin-9-yl)-3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyc [(1S,3S,6R,8S,9R)-8-(2-amino-6-h…

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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) 1.01 9.38 -64.07 3 14 -1 201 552.416 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.20 Binding ≤ 10μM
PDE2A-1-E Phosphodiesterase 2A (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.23 Binding ≤ 10μM
PDE3A-1-E Phosphodiesterase 3A (cluster #1 Of 2), Eukaryotic Eukaryotes 3400 0.20 Binding ≤ 10μM
PDE3B-1-E Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic Eukaryotes 3400 0.20 Binding ≤ 10μM
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 300 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE2A_HUMAN O00408 Phosphodiesterase 2A, Human 300 0.23 Binding ≤ 1μM
PDE5A_RAT O54735 Phosphodiesterase 5A, Rat 300 0.23 Binding ≤ 1μM
PDE1B_RAT Q01066 Phosphodiesterase 1B, Rat 3400 0.20 Binding ≤ 10μM
PDE2A_HUMAN O00408 Phosphodiesterase 2A, Human 300 0.23 Binding ≤ 10μM
PDE3A_HUMAN Q14432 Phosphodiesterase 3A, Human 3400 0.20 Binding ≤ 10μM
PDE3B_HUMAN Q13370 Phosphodiesterase 3B, Human 3400 0.20 Binding ≤ 10μM
PDE5A_RAT O54735 Phosphodiesterase 5A, Rat 300 0.23 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Cam-PDE 1 activation
cGMP effects
G alpha (s) signalling events
PDE3B signalling

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