UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 6-ethyl-1-(1-methyl-4-piperidyl)pyrazolo[3,4-b]pyridine-4-carboxylic 6-ethyl-1-(1-methyl-4-piperidyl)…

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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) 1.73 8.8 -69.07 1 6 0 75 288.351 3 ↓
Hi High (pH 8-9.5) 1.73 6.4 -45.36 0 6 -1 74 287.343 3 ↓

Analogs

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Popular Name: 6-methyl-1-(1-methyl-4-piperidyl)pyrazolo[3,4-b]pyridine-5-carboxylic 6-methyl-1-(1-methyl-4-piperidyl…

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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) 1.15 8.14 -69.91 1 6 0 75 274.324 2 ↓
Hi High (pH 8-9.5) 1.15 5.74 -45.13 0 6 -1 74 273.316 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(1-ethyl-4-piperidyl)-6-methyl-pyrazolo[3,4-b]pyridine-5-carboxylic 1-(1-ethyl-4-piperidyl)-6-methyl…

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) 1.53 8.8 -68.33 1 6 0 75 288.351 3 ↓
Hi High (pH 8-9.5) 1.53 6.56 -45.09 0 6 -1 74 287.343 3 ↓

Parameters Provided:

ring.id = 557336
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 = 557336 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=557336&filter.purchasability=annotated

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