UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

49575452
49575452
49575453
49575453
35738386
35738386
35738385
35738385
20246676
20246676

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-methyl-N-[2-[methyl-(1-methyl-4-piperidyl)amino]ethyl]piperidine-2-carboxamide (2S)-N-methyl-N-[2-[methyl-(1-me…

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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) 0.79 5.46 -79.13 3 5 2 45 298.475 5 ↓
Hi High (pH 8-9.5) 0.79 4.23 -41.23 2 5 1 40 297.467 5 ↓
Lo Low (pH 4.5-6) 0.79 7.77 -162.1 4 5 3 46 299.483 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-methyl-N-[2-[methyl-(1-methyl-4-piperidyl)amino]ethyl]piperidine-2-carboxamide (2R)-N-methyl-N-[2-[methyl-(1-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) 0.79 5.39 -80.13 3 5 2 45 298.475 5 ↓
Hi High (pH 8-9.5) 0.79 4.2 -40.36 2 5 1 40 297.467 5 ↓
Lo Low (pH 4.5-6) 0.79 7.7 -164.12 4 5 3 46 299.483 5 ↓

Parameters Provided:

ring.id = 579578
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 = 579578 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=579578&filter.purchasability=annotated

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