UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

25465811
25465811

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Popular Name: 2-[4-[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperazin-1-yl]-1-(1-piperidyl)ethanone 2-[4-[2-(3,4-dimethylphenyl)sulf…

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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) 3.06 12.56 -53.1 1 6 1 58 453.632 5 ↓
Hi High (pH 8-9.5) 3.06 10.34 -18.32 0 6 0 57 452.624 5 ↓

Analogs

25377046
25377046
25392035
25392035
25402683
25402683

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Popular Name: 2-[4-[2-(2,5-dimethylphenyl)sulfanylpyridine-3-carbonyl]piperazin-1-yl]-1-(1-piperidyl)ethanone 2-[4-[2-(2,5-dimethylphenyl)sulf…

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) 3.06 12.36 -51.47 1 6 1 58 453.632 5 ↓
Hi High (pH 8-9.5) 3.06 10.15 -15.5 0 6 0 57 452.624 5 ↓

Parameters Provided:

ring.id = 106390
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 = 106390 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=106390&filter.purchasability=annotated

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