UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[(2S)-2-(dimethylaminomethyl)-1-piperidyl]-2-oxo-N-thiazol-2-yl-acetamide 2-[(2S)-2-(dimethylaminomethyl)-…

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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) 0.45 5.03 -39.38 2 6 1 67 297.404 4 ↓
Mid Mid (pH 6-8) 0.63 5.26 -54.74 1 6 0 73 296.396 4 ↓

Analogs

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Popular Name: 2-[(2R)-2-(dimethylaminomethyl)-1-piperidyl]-2-oxo-N-thiazol-2-yl-acetamide 2-[(2R)-2-(dimethylaminomethyl)-…

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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) 0.45 5.24 -39.36 2 6 1 67 297.404 4 ↓
Mid Mid (pH 6-8) 0.63 5.57 -54.2 1 6 0 73 296.396 4 ↓

Analogs

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Popular Name: 2-oxo-2-[(3R)-3-propoxy-1-piperidyl]-N-thiazol-2-yl-acetamide 2-oxo-2-[(3R)-3-propoxy-1-piperi…

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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) 0.77 4.19 -8.43 1 6 0 72 297.38 5 ↓
Mid Mid (pH 6-8) 0.96 4.56 -44.91 0 6 -1 78 296.372 5 ↓

Analogs

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Popular Name: 2-oxo-2-[(3S)-3-propoxy-1-piperidyl]-N-thiazol-2-yl-acetamide 2-oxo-2-[(3S)-3-propoxy-1-piperi…

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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) 0.77 4.1 -8.17 1 6 0 72 297.38 5 ↓
Mid Mid (pH 6-8) 0.96 2.82 -45.69 0 6 -1 78 296.372 5 ↓

Analogs

48757992
48757992

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Popular Name: 2-(4-methyl-1-piperidyl)-2-oxo-N-thiazol-2-yl-acetamide 2-(4-methyl-1-piperidyl)-2-oxo-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) 0.67 3.94 -8.31 1 5 0 62 253.327 2 ↓
Mid Mid (pH 6-8) 0.86 2.67 -47.62 0 5 -1 69 252.319 2 ↓

Parameters Provided:

ring.id = 340990
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 = 340990 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=340990&filter.purchasability=annotated

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