UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 7-(difluoromethoxy)-6-methoxy-2-(4-pyridyl)-3H-quinazolin-4-one 7-(difluoromethoxy)-6-methoxy-2-…

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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) 1.99 4.37 -11.92 1 6 0 77 319.267 4 ↓
Mid Mid (pH 6-8) 2.45 2.52 -47.33 0 6 -1 80 318.259 4 ↓
Lo Low (pH 4.5-6) 1.99 4.83 -48.66 2 6 1 78 320.275 4 ↓

Analogs

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Popular Name: 6-isopropyl-2-(4-pyridyl)-3H-quinazolin-4-one 6-isopropyl-2-(4-pyridyl)-3H-qui…

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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) 3.30 6.78 -9.14 1 4 0 59 265.316 2 ↓
Hi High (pH 8-9.5) 3.76 4.9 -48.73 0 4 -1 62 264.308 2 ↓
Lo Low (pH 4.5-6) 3.30 7.23 -45.55 2 4 1 60 266.324 2 ↓

Parameters Provided:

ring.id = 381608
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 = 381608 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=381608&filter.purchasability=annotated

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