UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-sulfanyl-3-[(1S)-1-(3-thienyl)ethyl]quinazolin-4-one 2-sulfanyl-3-[(1S)-1-(3-thienyl)…

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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) 2.58 8.48 -11.21 1 3 0 38 288.397 2 ↓
Mid Mid (pH 6-8) 3.31 8.43 -41.72 0 3 -1 35 287.389 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-sulfanyl-3-[(1R)-1-(3-thienyl)ethyl]quinazolin-4-one 2-sulfanyl-3-[(1R)-1-(3-thienyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.58 8.52 -10.8 1 3 0 38 288.397 2 ↓
Mid Mid (pH 6-8) 3.31 8.35 -38.34 0 3 -1 35 287.389 2 ↓

Parameters Provided:

ring.id = 212081
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 = 212081 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=212081&filter.purchasability=annotated

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