UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36157742
36157742
36157745
36157745
36157749
36157749
12629524
12629524
12629527
12629527

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R,5S,6S)-4-ethyl-5-methyl-6-morpholino-2-oxo-piperidine-3-carbonitrile (3S,4R,5S,6S)-4-ethyl-5-methyl-6…

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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) 1.28 1.55 -11.35 1 5 0 65 251.33 2 ↓

Analogs

12629524
12629524
12629527
12629527
12629530
12629530

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S,5S,6S)-4-ethyl-5-methyl-6-morpholino-2-oxo-piperidine-3-carbonitrile (3S,4S,5S,6S)-4-ethyl-5-methyl-6…

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) 1.28 1.53 -10.63 1 5 0 65 251.33 2 ↓

Analogs

12629524
12629524
12629527
12629527
12629530
12629530

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R,5R,6S)-4-ethyl-5-methyl-6-morpholino-2-oxo-piperidine-3-carbonitrile (3S,4R,5R,6S)-4-ethyl-5-methyl-6…

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) 1.28 1.7 -10.82 1 5 0 65 251.33 2 ↓

Analogs

12629524
12629524
12629527
12629527
12629530
12629530

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S,5R,6S)-4-ethyl-5-methyl-6-morpholino-2-oxo-piperidine-3-carbonitrile (3S,4S,5R,6S)-4-ethyl-5-methyl-6…

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) 1.28 1.69 -10 1 5 0 65 251.33 2 ↓

Parameters Provided:

ring.id = 76536
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 = 76536 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=76536&filter.purchasability=annotated

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