UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

21597491
21597491

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Popular Name: [2-(4-methoxycarbonyl-1-piperidyl)-2-oxo-ethyl] [2-(4-methoxycarbonyl-1-piperidy…

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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) 3.17 13.26 -16.74 0 9 0 104 464.522 8 ↓

Analogs

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Popular Name: [(1R)-1-methyl-2-(4-methyl-1-piperidyl)-2-oxo-ethyl] [(1R)-1-methyl-2-(4-methyl-1-pip…

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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) 4.05 13.66 -11.38 0 7 0 77 434.54 6 ↓

Analogs

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Popular Name: [(1S)-1-methyl-2-(4-methyl-1-piperidyl)-2-oxo-ethyl] [(1S)-1-methyl-2-(4-methyl-1-pip…

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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) 4.05 13.66 -11.78 0 7 0 77 434.54 6 ↓

Analogs

26420004
26420004
26420006
26420006
36773589
36773589
36773590
36773590
11678288
11678288

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Popular Name: [2-[(2R)-2-ethyl-1-piperidyl]-2-oxo-ethyl] [2-[(2R)-2-ethyl-1-piperidyl]-2-…

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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) 4.31 13.73 -10.84 0 7 0 77 434.54 7 ↓

Analogs

26420004
26420004
26420006
26420006
36773589
36773589
36773590
36773590
11678288
11678288

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(2S)-2-ethyl-1-piperidyl]-2-oxo-ethyl] [2-[(2S)-2-ethyl-1-piperidyl]-2-…

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) 4.31 13.71 -10.82 0 7 0 77 434.54 7 ↓

Parameters Provided:

ring.id = 138289
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 = 138289 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=138289&filter.purchasability=annotated

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