UCSF

ZINC05765028

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 12th, 2006 12 Yes

Popular Name: 5-methyl[1,6]naphthyridin-2(1H)-one 5-methyl[1,6]naphthyridin-2(1H)-one

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CAS Numbers: 88296-61-1 , [88296-61-1]

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) 0.59 2.2 -10.19 1 3 0 46 160.176 0 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 246 - 248 KeyOrganics
MP 246-248° Matrix Scientific
Purity >95% Matrix Scientific
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
E1BN64-2-E Phosphodiesterase 3B (cluster #2 Of 2), Eukaryotic Eukaryotes 550 0.73 Binding ≤ 10μM
PDE3A-2-E Phosphodiesterase 3A (cluster #2 Of 2), Eukaryotic Eukaryotes 550 0.73 Binding ≤ 10μM
PDE3B-2-E Phosphodiesterase 3B (cluster #2 Of 2), Eukaryotic Eukaryotes 550 0.73 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE3A_HUMAN Q14432 Phosphodiesterase 3A, Human 550 0.73 Binding ≤ 1μM
PDE3B_HUMAN Q13370 Phosphodiesterase 3B, Human 550 0.73 Binding ≤ 1μM
E1BN64_BOVIN E1BN64 Phosphodiesterase 3B, Bovin 550 0.73 Binding ≤ 1μM
PDE3A_HUMAN Q14432 Phosphodiesterase 3A, Human 3100 0.64 Binding ≤ 10μM
PDE3B_HUMAN Q13370 Phosphodiesterase 3B, Human 3100 0.64 Binding ≤ 10μM
E1BN64_BOVIN E1BN64 Phosphodiesterase 3B, Bovin 550 0.73 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.