UCSF

ZINC00005467

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 10 Yes

Popular Name: 5-Ethynylpyrimidine-2,4(1H,3H)-dione 5-Ethynylpyrimidine-2,4(1H,3H)-d…

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CAS Numbers: 59989-18-3 , [59989-18-3]

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) -1.15 -1.02 -14.03 2 4 0 65 136.11 0 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPYD-2-E Dihydropyrimidine Dehydrogenase (cluster #2 Of 2), Eukaryotic Eukaryotes 14 1.10 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPYD_HUMAN Q12882 Dihydropyrimidine Dehydrogenase, Human 14 1.10 Binding ≤ 1μM
DPYD_HUMAN Q12882 Dihydropyrimidine Dehydrogenase, Human 14 1.10 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Pyrimidine catabolism

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

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