UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 6-amino-N-[(1S)-1-methyl-2-oxo-2-(1-piperidyl)ethyl]pyridine-3-sulfonamide 6-amino-N-[(1S)-1-methyl-2-oxo-2…

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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) 0.35 0.5 -15.06 3 7 0 105 312.395 4 ↓

Analogs

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Popular Name: 6-amino-N-[(1R)-1-methyl-2-oxo-2-(1-piperidyl)ethyl]pyridine-3-sulfonamide 6-amino-N-[(1R)-1-methyl-2-oxo-2…

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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) 0.35 0.45 -15.75 3 7 0 105 312.395 4 ↓

Analogs

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Popular Name: N-[2-[(3S,5R)-3,5-dimethyl-1-piperidyl]-2-oxo-ethyl]-N-methyl-pyridine-3-sulfonamide N-[2-[(3S,5R)-3,5-dimethyl-1-pip…

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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) 1.16 4.52 -12.15 0 6 0 71 325.434 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(3S,5S)-3,5-dimethyl-1-piperidyl]-2-oxo-ethyl]-N-methyl-pyridine-3-sulfonamide N-[2-[(3S,5S)-3,5-dimethyl-1-pip…

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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) 1.16 4.76 -12.33 0 6 0 71 325.434 4 ↓

Analogs

44244356
44244356

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(3R,5R)-3,5-dimethyl-1-piperidyl]-2-oxo-ethyl]-N-methyl-pyridine-3-sulfonamide N-[2-[(3R,5R)-3,5-dimethyl-1-pip…

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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) 1.16 4.76 -11.99 0 6 0 71 325.434 4 ↓

Analogs

41748492
41748492
44244356
44244356
44244889
44244889
37840651
37840651

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[2-oxo-2-(1-piperidyl)ethyl]pyridine-3-sulfonamide N-methyl-N-[2-oxo-2-(1-piperidyl…

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) 0.44 3.34 -17.65 0 6 0 71 297.38 4 ↓

Parameters Provided:

ring.id = 424036
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 = 424036 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=424036&filter.purchasability=annotated

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