UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

14237107
14237107

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Popular Name: (2R)-N-(4-acetylphenyl)-2-[[4-oxo-1-(p-tolyl)-7H-pyrazolo[4,5-e]pyrimidin-6-yl]sulfanyl]propanamide (2R)-N-(4-acetylphenyl)-2-[[4-ox…

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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) 3.80 9.98 -19.14 2 8 0 110 447.52 6 ↓
Hi High (pH 8-9.5) 4.25 8.55 -48.82 1 8 -1 113 446.512 6 ↓

Analogs

14237104
14237104

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Popular Name: (2S)-N-(4-acetylphenyl)-2-[[4-oxo-1-(p-tolyl)-7H-pyrazolo[4,5-e]pyrimidin-6-yl]sulfanyl]propanamide (2S)-N-(4-acetylphenyl)-2-[[4-ox…

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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) 3.80 9.98 -19.4 2 8 0 110 447.52 6 ↓
Hi High (pH 8-9.5) 4.25 8.55 -48.82 1 8 -1 113 446.512 6 ↓

Analogs

16699402
16699402
25255885
25255885

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Popular Name: N-(3-acetylphenyl)-2-[[4-oxo-1-(p-tolyl)-7H-pyrazolo[4,5-e]pyrimidin-6-yl]sulfanyl]acetamide N-(3-acetylphenyl)-2-[[4-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) 3.41 8.8 -24 2 8 0 110 433.493 6 ↓
Hi High (pH 8-9.5) 3.87 7.4 -57.4 1 8 -1 113 432.485 6 ↓

Parameters Provided:

ring.id = 232985
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 = 232985 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=232985&filter.purchasability=annotated

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