UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[[1-[(oxoBLAHyl)methyl]-4-piperidyl]methyl]acetamide N-[[1-[(oxoBLAHyl)methyl]-4-pipe…

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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) 1.23 7.51 -63.09 3 6 1 79 361.491 4 ↓
Hi High (pH 8-9.5) 1.69 4.9 -55.91 2 6 0 82 360.483 4 ↓
Hi High (pH 8-9.5) 1.23 5.27 -18.91 2 6 0 78 360.483 4 ↓

Analogs

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Popular Name: [(3R)-3-(trifluoromethyl)-1-piperidyl]methylBLAHone [(3R)-3-(trifluoromethyl)-1-pipe…

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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) 3.01 7.12 -11.67 1 4 0 49 357.401 3 ↓

Parameters Provided:

ring.id = 27825
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 = 27825 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=27825&filter.purchasability=annotated

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