UCSF

ZINC66058860

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 20 Yes

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

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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) 2.50 6.58 -18.3 0 5 0 57 287.344 3 ↓
Lo Low (pH 4.5-6) 2.50 6.99 -44.56 1 5 1 58 288.352 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 1020 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
XDH_RAT P22985 Xanthine Dehydrogenase/oxidase, Rat 1020 0.42 Binding ≤ 10μM

Rings

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

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