UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34926314
34926314
34926315
34926315
34926316
34926316
34926317
34926317
34926318
34926318

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[methyl-[2-[methyl-(1-methyl-4-piperidyl)amino]ethyl]carbamoyl]cyclopropanecarboxylic (1S,2R)-2-[methyl-[2-[methyl-(1-…

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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) 0.46 6.48 -63.1 1 6 0 68 297.399 6 ↓
Lo Low (pH 4.5-6) 0.46 6.41 -77.16 1 6 0 68 297.399 6 ↓
Lo Low (pH 4.5-6) 0.46 4.48 -47.26 2 6 1 65 298.407 6 ↓

Analogs

34926314
34926314
34926315
34926315
34926316
34926316
34926317
34926317
34926318
34926318

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[methyl-[2-[methyl-(1-methyl-4-piperidyl)amino]ethyl]carbamoyl]cyclopropanecarboxylic (1S,2S)-2-[methyl-[2-[methyl-(1-…

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) 0.46 6.59 -66.11 1 6 0 68 297.399 6 ↓
Lo Low (pH 4.5-6) 0.46 6.68 -72.56 1 6 0 68 297.399 6 ↓
Lo Low (pH 4.5-6) 0.46 4.69 -42.26 2 6 1 65 298.407 6 ↓

Parameters Provided:

ring.id = 581779
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 = 581779 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=581779&filter.purchasability=annotated

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