UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5R,6R)-5-amino-6-(3-pyridyl)piperidin-2-one (5R,6R)-5-amino-6-(3-pyridyl)pip…

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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) -0.97 -0.08 -60.19 4 4 1 70 192.242 1 ↓
Hi High (pH 8-9.5) -0.97 0.4 -9.97 3 4 0 68 191.234 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6S)-5-amino-6-(3-pyridyl)piperidin-2-one (5R,6S)-5-amino-6-(3-pyridyl)pip…

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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) -0.97 0.29 -60.26 4 4 1 70 192.242 1 ↓
Hi High (pH 8-9.5) -0.97 -0.02 -9.79 3 4 0 68 191.234 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6R)-5-amino-6-(3-pyridyl)piperidin-2-one (5S,6R)-5-amino-6-(3-pyridyl)pip…

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) -0.97 0.29 -60.26 4 4 1 70 192.242 1 ↓
Hi High (pH 8-9.5) -0.97 -0.02 -8.76 3 4 0 68 191.234 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6S)-5-amino-6-(3-pyridyl)piperidin-2-one (5S,6S)-5-amino-6-(3-pyridyl)pip…

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) -0.97 0.55 -50.37 4 4 1 70 192.242 1 ↓
Hi High (pH 8-9.5) -0.97 0.25 -10.15 3 4 0 68 191.234 1 ↓

Parameters Provided:

ring.id = 186965
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 = 186965 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=186965&filter.purchasability=annotated

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