UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11841788
11841788

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Popular Name: [(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)-1-piperidyl]-(1-oxidopyridin-1-ium-3-yl)methanone [(3R)-3-[(3-chlorophenyl)methyl]…

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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) 0.72 -0.68 -19.47 1 5 0 66 360.841 4 ↓

Analogs

11841786
11841786

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Popular Name: [(3S)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)-1-piperidyl]-(1-oxidopyridin-1-ium-3-yl)methanone [(3S)-3-[(3-chlorophenyl)methyl]…

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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) 0.72 -0.63 -28.19 1 5 0 66 360.841 4 ↓

Analogs

12004252
12004252

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Popular Name: ethyl ethyl

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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) 1.59 2.36 -19.52 0 6 0 72 402.878 6 ↓

Analogs

12004244
12004244

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Popular Name: ethyl ethyl

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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) 1.59 2.42 -28.47 0 6 0 72 402.878 6 ↓

Parameters Provided:

ring.id = 59562
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 = 59562 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=59562&filter.purchasability=annotated

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