UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

51127699
51127699

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Popular Name: (2S)-N-[2-(3-fluorophenoxy)ethyl]-N-methyl-piperidine-2-carboxamide (2S)-N-[2-(3-fluorophenoxy)ethyl…

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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) 2.17 6.96 -38.46 2 4 1 46 281.351 5 ↓
Hi High (pH 8-9.5) 2.17 5.49 -13.75 1 4 0 42 280.343 5 ↓

Analogs

51127699
51127699

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[2-(3-fluorophenoxy)ethyl]-N-methyl-piperidine-2-carboxamide (2R)-N-[2-(3-fluorophenoxy)ethyl…

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) 2.17 6.64 -37.36 2 4 1 46 281.351 5 ↓
Hi High (pH 8-9.5) 2.17 5.45 -12.92 1 4 0 42 280.343 5 ↓

Analogs

61781809
61781809

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Popular Name: (2S)-N-methyl-N-[2-(3-methylphenoxy)ethyl]piperidine-2-carboxamide (2S)-N-methyl-N-[2-(3-methylphen…

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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) 2.45 7.56 -37.38 2 4 1 46 277.388 5 ↓
Hi High (pH 8-9.5) 2.45 6.1 -12.31 1 4 0 42 276.38 5 ↓

Analogs

61781809
61781809

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-methyl-N-[2-(3-methylphenoxy)ethyl]piperidine-2-carboxamide (2R)-N-methyl-N-[2-(3-methylphen…

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) 2.45 7.24 -36.38 2 4 1 46 277.388 5 ↓
Hi High (pH 8-9.5) 2.45 6.06 -11.62 1 4 0 42 276.38 5 ↓

Parameters Provided:

ring.id = 184552
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 = 184552 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=184552&filter.purchasability=annotated

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