UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-N-(1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-3-methyl-pyrrolidine-3-carboxamide (3R)-N-(1,3-dimethylpyrazolo[3,4…

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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) 0.87 3.83 -49.38 3 6 1 76 274.348 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-3-methyl-pyrrolidine-3-carboxamide (3S)-N-(1,3-dimethylpyrazolo[3,4…

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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) 0.87 3.89 -49.89 3 6 1 76 274.348 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-3-ethyl-pyrrolidine-3-carboxamide (3S)-N-(1,3-dimethylpyrazolo[3,4…

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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) 1.21 4.34 -51.02 3 6 1 76 288.375 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-3-ethyl-pyrrolidine-3-carboxamide (3R)-N-(1,3-dimethylpyrazolo[3,4…

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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) 1.21 4.38 -49.99 3 6 1 76 288.375 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(1-isopropylpyrazolo[3,4-b]pyridin-5-yl)-3-methyl-pyrrolidine-3-carboxamide (3R)-N-(1-isopropylpyrazolo[3,4-…

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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) 1.39 4.82 -48.06 3 6 1 76 288.375 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-(1-isopropylpyrazolo[3,4-b]pyridin-5-yl)-3-methyl-pyrrolidine-3-carboxamide (3S)-N-(1-isopropylpyrazolo[3,4-…

Find On: PubMed — Wikipedia — Google

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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) 1.39 4.87 -48.39 3 6 1 76 288.375 3 ↓

Parameters Provided:

ring.id = 301537
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 = 301537 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=301537&filter.purchasability=annotated

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