UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41516157
41516157
41516159
41516159
41516161
41516161

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Popular Name: (2S)-3-[(4R)-1-methyl-2-oxo-4-piperidyl]-2-(4-methylthiazol-2-yl)-3-oxo-propanenitrile (2S)-3-[(4R)-1-methyl-2-oxo-4-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) -0.13 5.17 -15.21 0 5 0 74 277.349 3 ↓

Analogs

41516159
41516159
41516161
41516161
41516155
41516155

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(4R)-1-methyl-2-oxo-4-piperidyl]-2-(4-methylthiazol-2-yl)-3-oxo-propanenitrile (2R)-3-[(4R)-1-methyl-2-oxo-4-pi…

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) -0.13 5.17 -13.89 0 5 0 74 277.349 3 ↓

Analogs

41516161
41516161
41516155
41516155
41516157
41516157

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(4S)-1-methyl-2-oxo-4-piperidyl]-2-(4-methylthiazol-2-yl)-3-oxo-propanenitrile (2S)-3-[(4S)-1-methyl-2-oxo-4-pi…

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) -0.13 5.18 -13.68 0 5 0 74 277.349 3 ↓

Analogs

41516155
41516155
41516157
41516157
41516159
41516159

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[(4S)-1-methyl-2-oxo-4-piperidyl]-2-(4-methylthiazol-2-yl)-3-oxo-propanenitrile (2R)-3-[(4S)-1-methyl-2-oxo-4-pi…

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) -0.13 5.18 -15.13 0 5 0 74 277.349 3 ↓

Parameters Provided:

ring.id = 538479
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 = 538479 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=538479&filter.purchasability=annotated

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