UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-allyl-4-oxo-2-thioxo-N-[4-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxamide 3-allyl-4-oxo-2-thioxo-N-[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) 4.17 9.33 -44.57 1 5 -1 64 404.393 5 ↓
Mid Mid (pH 6-8) 3.45 9.74 -17.29 2 5 0 67 405.401 5 ↓

Analogs

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Popular Name: 3-allyl-N-(4-fluoro-2-methyl-phenyl)-4-oxo-2-thioxo-1H-quinazoline-7-carboxamide 3-allyl-N-(4-fluoro-2-methyl-phe…

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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) 3.82 9.21 -45.53 1 5 -1 64 368.413 4 ↓
Mid Mid (pH 6-8) 3.09 9.62 -17.22 2 5 0 67 369.421 4 ↓

Analogs

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Popular Name: 3-allyl-N-(4-butylphenyl)-4-oxo-2-thioxo-1H-quinazoline-7-carboxamide 3-allyl-N-(4-butylphenyl)-4-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) 5.14 11.32 -46.11 1 5 -1 64 392.504 7 ↓
Mid Mid (pH 6-8) 4.41 11.74 -15.89 2 5 0 67 393.512 7 ↓

Parameters Provided:

ring.id = 82764
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 = 82764 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=82764&filter.purchasability=annotated

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