UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-cyclopropyl-N-ethyl-2-oxo-2-piperazin-1-yl-acetamide N-cyclopropyl-N-ethyl-2-oxo-2-pi…

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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) -0.95 3.15 -53.94 2 5 1 57 226.3 3 ↓
Mid Mid (pH 6-8) -0.95 1.61 -10.11 1 5 0 53 225.292 3 ↓

Analogs

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Popular Name: N-cyclopropyl-N-methyl-2-oxo-2-piperazin-1-yl-acetamide N-cyclopropyl-N-methyl-2-oxo-2-p…

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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) -1.32 2.08 -55.01 2 5 1 57 212.273 2 ↓
Mid Mid (pH 6-8) -1.32 0.79 -10.08 1 5 0 53 211.265 2 ↓

Analogs

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Popular Name: N-cyclopropyl-2-oxo-2-piperazin-1-yl-N-propyl-acetamide N-cyclopropyl-2-oxo-2-piperazin-…

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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) -0.44 3.67 -51.51 2 5 1 57 240.327 4 ↓
Mid Mid (pH 6-8) -0.44 2.36 -10.03 1 5 0 53 239.319 4 ↓

Analogs

42878102
42878102

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Popular Name: 4-[2-(cyclopropylamino)-2-oxo-acetyl]-N-[2-[methyl-[(1S)-1-methylpropyl]amino]ethyl]piperazine-1-car 4-[2-(cyclopropylamino)-2-oxo-ac…

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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) 0.47 4.53 -42.47 3 8 1 86 354.475 7 ↓

Analogs

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Popular Name: ethyl 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) 0.69 4.42 -7.85 1 7 0 79 325.409 8 ↓

Analogs

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Popular Name: ethyl 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) 0.69 4.21 -7.83 1 7 0 79 325.409 8 ↓

Analogs

37819662
37819662
37819663
37819663
37819667
37819667
37819668
37819668
37819683
37819683

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Popular Name: N-cyclopropyl-2-oxo-2-(4-propylsulfonylpiperazin-1-yl)acetamide N-cyclopropyl-2-oxo-2-(4-propyls…

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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) -0.72 0.92 -11.67 1 7 0 87 303.384 5 ↓

Parameters Provided:

ring.id = 95639
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 = 95639 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=95639&filter.purchasability=annotated

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