UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12001115
12001115
40174672
40174672
40174674
40174674
40174678
40174678
40174680
40174680

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Popular Name: (2S)-N-(4-acetamidophenyl)-2-(3,4-dimethyl-6-oxo-1-phenyl-pyrazolo[5,4-b]pyridin-7-yl)propanamide (2S)-N-(4-acetamidophenyl)-2-(3,…

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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) 2.79 0.47 -25.17 2 8 0 98 443.507 5 ↓

Analogs

40174672
40174672
40174674
40174674
40174678
40174678
40174680
40174680
40174753
40174753

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Popular Name: (2R)-N-(4-acetamidophenyl)-2-(3,4-dimethyl-6-oxo-1-phenyl-pyrazolo[5,4-b]pyridin-7-yl)propanamide (2R)-N-(4-acetamidophenyl)-2-(3,…

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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) 2.79 0.71 -24.94 2 8 0 98 443.507 5 ↓

Analogs

12001125
12001125
40174777
40174777
40174779
40174779
40174781
40174781
40174783
40174783

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Popular Name: (2S)-2-(3,4-dimethyl-6-oxo-1-phenyl-pyrazolo[5,4-b]pyridin-7-yl)-N-(2-fluorophenyl)butanamide (2S)-2-(3,4-dimethyl-6-oxo-1-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) 4.18 2.86 -18.57 1 6 0 69 418.472 5 ↓

Analogs

40174777
40174777
40174779
40174779
40174781
40174781
40174783
40174783
40174785
40174785

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3,4-dimethyl-6-oxo-1-phenyl-pyrazolo[5,4-b]pyridin-7-yl)-N-(2-fluorophenyl)butanamide (2R)-2-(3,4-dimethyl-6-oxo-1-phe…

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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) 4.18 3.23 -18.66 1 6 0 69 418.472 5 ↓

Parameters Provided:

ring.id = 70543
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 = 70543 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=70543&filter.purchasability=annotated

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