UCSF

ZINC13733715

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 17 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) 1.61 0.87 -46.46 0 5 -1 75 226.215 1
Lo Low (pH 4.5-6) 1.15 3.79 -41.76 2 5 1 73 228.231 1
Lo Low (pH 4.5-6) 1.15 3.82 -46.26 2 5 1 73 228.231 1
Lo Low (pH 4.5-6) 1.15 4.07 -98.78 3 5 2 74 229.239 1
Lo Low (pH 4.5-6) 1.61 1.31 -76.98 1 5 0 76 227.223 1

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE3A-1-E Phosphodiesterase 3A (cluster #1 Of 2), Eukaryotic Eukaryotes 4200 0.44 Binding ≤ 10μM
PDE3B-1-E Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic Eukaryotes 4200 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE3A_HUMAN Q14432 Phosphodiesterase 3A, Human 4200 0.44 Binding ≤ 10μM
PDE3B_HUMAN Q13370 Phosphodiesterase 3B, Human 4200 0.44 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
cGMP effects
G alpha (s) signalling events
PDE3B signalling

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

No pre-computed analogs available. Try a structural similarity search.