UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanylmethyl]benzofuran-2-carb 3-[[4-(3-methoxyphenyl)-5-oxo-[1…

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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) 4.98 15.34 -65.58 0 9 -1 115 497.512 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanylmethyl]benzofuran-2-carb 3-[[4-(4-methoxyphenyl)-5-oxo-[1…

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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) 4.79 15.34 -62.34 0 9 -1 115 497.512 6 ↓

Analogs

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Popular Name: 3-[[4-(m-tolyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanylmethyl]benzofuran-2-carboxylic 3-[[4-(m-tolyl)-5-oxo-[1,2,4]tri…

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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) 5.37 16.72 -63.38 0 8 -1 105 481.513 5 ↓

Analogs

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Popular Name: 3-[[4-(2,3-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl]sulfanylmethyl]benzofuran-2-c 3-[[4-(2,3-dimethylphenyl)-5-oxo…

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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) 5.75 17.53 -63.74 0 8 -1 105 495.54 5 ↓

Analogs

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Popular Name: 3-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanylmethyl]benzofuran-2-carboxylic 3-[(5-oxo-4-phenyl-[1,2,4]triazo…

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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) 4.73 16.05 -63.13 0 8 -1 105 467.486 5 ↓

Parameters Provided:

ring.id = 119156
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 = 119156 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=119156&filter.purchasability=annotated

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