UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-3-[4-(3-amino-4-pyridyl)piperazin-1-yl]azepan-2-one (3R)-3-[4-(3-amino-4-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) 0.27 3.87 -37.6 4 6 1 76 290.391 2 ↓
Mid Mid (pH 6-8) 0.27 4.39 -89.08 5 6 2 77 291.399 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[4-(3-amino-4-pyridyl)piperazin-1-yl]azepan-2-one (3S)-3-[4-(3-amino-4-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) 0.27 1.63 -35.31 4 6 1 76 290.391 2 ↓
Mid Mid (pH 6-8) 0.27 3.86 -85.08 5 6 2 77 291.399 2 ↓

Parameters Provided:

ring.id = 16081
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 = 16081 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=16081&filter.purchasability=annotated

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