UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

46813111
46813111
46813113
46813113
46813115
46813115
46813117
46813117
32755010
32755010

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Popular Name: 4-methyl-N-(4-oxocyclohexyl)piperidine-1-sulfonamide 4-methyl-N-(4-oxocyclohexyl)pipe…

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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) 0.73 3.04 -12.19 1 5 0 66 274.386 3 ↓

Analogs

44265998
44265998
44266001
44266001
44266004
44266004
28082829
28082829
28082837
28082837

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Popular Name: (3R)-3-methyl-N-(4-oxocyclohexyl)piperidine-1-sulfonamide (3R)-3-methyl-N-(4-oxocyclohexyl…

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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) 0.73 2.84 -11.85 1 5 0 66 274.386 3 ↓

Analogs

44265998
44265998
44266001
44266001
44266004
44266004
28082829
28082829
28082837
28082837

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Popular Name: (3S)-3-methyl-N-(4-oxocyclohexyl)piperidine-1-sulfonamide (3S)-3-methyl-N-(4-oxocyclohexyl…

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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) 0.73 3.04 -12.04 1 5 0 66 274.386 3 ↓

Analogs

40487974
40487974
42665866
42665866
1592025
1592025
27932248
27932248
27932255
27932255

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Popular Name: N-(4-oxocyclohexyl)piperidine-1-sulfonamide N-(4-oxocyclohexyl)piperidine-1-…

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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) 0.49 2.35 -12.75 1 5 0 66 260.359 3 ↓

Analogs

45797057
45797057
27932255
27932255
27932248
27932248
1718243
1718243

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Popular Name: (2R)-2-methyl-N-(4-oxocyclohexyl)piperidine-1-sulfonamide (2R)-2-methyl-N-(4-oxocyclohexyl…

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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) 0.82 3.05 -11.52 1 5 0 66 274.386 3 ↓

Analogs

45797057
45797057
27932255
27932255
27932248
27932248
1718243
1718243

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-methyl-N-(4-oxocyclohexyl)piperidine-1-sulfonamide (2S)-2-methyl-N-(4-oxocyclohexyl…

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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) 0.82 3.49 -11.67 1 5 0 66 274.386 3 ↓

Parameters Provided:

ring.id = 123278
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 = 123278 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=123278&filter.purchasability=annotated

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