UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3-chlorobenzothiophen-2-yl)-(trimethylBLAHyl)methanone (3-chlorobenzothiophen-2-yl)-(tr…

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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) 5.25 1.11 -10.55 0 3 0 34 356.878 1 ↓

Analogs

16036110
16036110
16036111
16036111

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Popular Name: 1-[2-(3-pyridyl)-1-piperidyl]-2-(trimethylBLAHyl)-ethanone 1-[2-(3-pyridyl)-1-piperidyl]-2-…

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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) 2.56 0.21 -14.5 0 5 0 51 364.493 3 ↓
Lo Low (pH 4.5-6) 2.56 0.32 -32.6 1 5 1 52 365.501 3 ↓

Analogs

16036110
16036110
16036111
16036111

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(3-pyridyl)-1-piperidyl]-2-(trimethylBLAHyl)-ethanone 1-[2-(3-pyridyl)-1-piperidyl]-2-…

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) 2.56 0.21 -15.79 0 5 0 51 364.493 3 ↓
Lo Low (pH 4.5-6) 2.56 0.32 -31 1 5 1 52 365.501 3 ↓

Parameters Provided:

ring.id = 1279
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 = 1279 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=1279&filter.purchasability=annotated

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