UCSF

ZINC66058859

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 21 Yes

Popular Name: 2-[(2,4-dimethylphenoxy)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one 2-[(2,4-dimethylphenoxy)methyl]-…

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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) 2.88 7.32 -17.99 0 5 0 57 301.371 3 ↓
Lo Low (pH 4.5-6) 2.88 7.74 -44.22 1 5 1 58 302.379 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
XDH-2-E Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic Eukaryotes 1800 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
XDH_BOVIN P80457 Xanthine Dehydrogenase, Bovin 1800 0.38 Binding ≤ 10μM
XDH_RAT P22985 Xanthine Dehydrogenase/oxidase, Rat 1760 0.38 Binding ≤ 10μM

Rings

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

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