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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.22 5.98 -19.13 0 5 0 57 291.307 3 ↓
Lo Low (pH 4.5-6) 2.22 6.39 -46.95 1 5 1 58 292.315 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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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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

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 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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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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

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 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.86 6.54 -18.47 0 5 0 57 352.213 3 ↓
Lo Low (pH 4.5-6) 2.86 6.95 -46.1 1 5 1 58 353.221 3 ↓

Parameters Provided:

ring.id = 464218
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 464218 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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