UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-ethyl-2-oxo-2-piperazin-1-yl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]acetamide N-ethyl-2-oxo-2-piperazin-1-yl-N…

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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) -0.94 3.65 -55.11 2 6 1 66 270.353 4 ↓
Mid Mid (pH 6-8) -0.94 2.35 -11.96 1 6 0 62 269.345 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-2-oxo-2-piperazin-1-yl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]acetamide N-ethyl-2-oxo-2-piperazin-1-yl-N…

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) -0.94 3.01 -51.83 2 6 1 66 270.353 4 ↓
Mid Mid (pH 6-8) -0.94 1.71 -9.06 1 6 0 62 269.345 4 ↓

Analogs

69627449
69627449
69627452
69627452
19977686
19977686
19977689
19977689
36634256
36634256

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-oxo-2-piperazin-1-yl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]acetamide N-methyl-2-oxo-2-piperazin-1-yl-…

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) -1.31 2.67 -54.6 2 6 1 66 256.326 3 ↓
Mid Mid (pH 6-8) -1.31 1.36 -14.04 1 6 0 62 255.318 3 ↓

Analogs

69627449
69627449
69627452
69627452
19977686
19977686
19977689
19977689
36634256
36634256

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-oxo-2-piperazin-1-yl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]acetamide N-methyl-2-oxo-2-piperazin-1-yl-…

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) -1.31 2.02 -51.76 2 6 1 66 256.326 3 ↓
Mid Mid (pH 6-8) -1.31 0.74 -9.16 1 6 0 62 255.318 3 ↓

Parameters Provided:

ring.id = 542618
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 = 542618 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=542618&filter.purchasability=annotated

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