UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12411587
12411587
22122692
22122692

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Popular Name: 1-piperazin-1-ylcyclododecanecarboxylic 1-piperazin-1-ylcyclododecanecar…

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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) 1.91 7.54 -21.92 2 4 0 57 296.455 2 ↓
Mid Mid (pH 6-8) 1.91 8.86 -82.09 3 4 1 61 297.463 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1-piperazin-1-ylcyclododecyl)methanol (1-piperazin-1-ylcyclododecyl)me…

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) 4.01 3.25 -44.75 3 3 1 40 283.48 2 ↓
Mid Mid (pH 6-8) 4.01 5.91 -122.21 4 3 2 41 284.488 2 ↓
Lo Low (pH 4.5-6) 4.01 4.55 -29.02 3 3 1 37 283.48 2 ↓

Parameters Provided:

ring.id = 563368
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 = 563368 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=563368&filter.purchasability=annotated

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