UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36163795
36163795

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Popular Name: N-methyl-4-oxo-N-[(3R)-tetrahydrothiophen-3-yl]-3H-phthalazine-1-carboxamide N-methyl-4-oxo-N-[(3R)-tetrahydr…

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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) 1.50 5.34 -8.43 1 5 0 66 289.36 2 ↓
Hi High (pH 8-9.5) 1.96 3.55 -44.21 0 5 -1 69 288.352 2 ↓

Analogs

36163792
36163792

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Popular Name: N-methyl-4-oxo-N-[(3S)-tetrahydrothiophen-3-yl]-3H-phthalazine-1-carboxamide N-methyl-4-oxo-N-[(3S)-tetrahydr…

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) 1.50 5.38 -8.45 1 5 0 66 289.36 2 ↓
Hi High (pH 8-9.5) 1.96 3.58 -43.64 0 5 -1 69 288.352 2 ↓

Parameters Provided:

ring.id = 80819
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 = 80819 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=80819&filter.purchasability=annotated

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