UCSF

ZINC13733670

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 16 Yes

Popular Name: 5-(4-pyridyl)-3H-1,3-benzoxazol-2-one 5-(4-pyridyl)-3H-1,3-benzoxazol-…

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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) 1.66 3.65 -10.85 1 4 0 59 212.208 1 ↓
Lo Low (pH 4.5-6) 1.66 3.92 -46.64 2 4 1 60 213.216 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE3A-2-E Phosphodiesterase 3A (cluster #2 Of 2), Eukaryotic Eukaryotes 2500 0.49 Binding ≤ 10μM
PDE3B-2-E Phosphodiesterase 3B (cluster #2 Of 2), Eukaryotic Eukaryotes 2500 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE3A_HUMAN Q14432 Phosphodiesterase 3A, Human 2500 0.49 Binding ≤ 10μM
PDE3B_HUMAN Q13370 Phosphodiesterase 3B, Human 2500 0.49 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% )