UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-6-oxo-1H-pyridine-3-sulfonamide N-[(1S,2R,4R)-2,4-dimethylcycloh…

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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) 1.75 2.32 -12.83 2 5 0 79 284.381 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2R,4S)-2,4-dimethylcyclohexyl]-6-oxo-1H-pyridine-3-sulfonamide N-[(1S,2R,4S)-2,4-dimethylcycloh…

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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) 1.75 1.84 -12.78 2 5 0 79 284.381 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-6-oxo-1H-pyridine-3-sulfonamide N-[(1R,2R,4R)-2,4-dimethylcycloh…

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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) 1.75 1.91 -12.74 2 5 0 79 284.381 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-6-oxo-1H-pyridine-3-sulfonamide N-[(1R,2R,4S)-2,4-dimethylcycloh…

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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) 1.75 1.69 -12.77 2 5 0 79 284.381 3 ↓

Analogs

36828717
36828717
36828920
36828920
36828889
36828889
36828921
36828921
36828922
36828922

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Popular Name: N-methyl-N-[(1S,2R)-2-methylcyclohexyl]-6-oxo-1H-pyridine-3-sulfonamide N-methyl-N-[(1S,2R)-2-methylcycl…

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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) 1.99 3.12 -12.84 1 5 0 70 284.381 3 ↓

Analogs

36828717
36828717
36828920
36828920
36828889
36828889
36828921
36828921
36828922
36828922

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[(1S,2S)-2-methylcyclohexyl]-6-oxo-1H-pyridine-3-sulfonamide N-methyl-N-[(1S,2S)-2-methylcycl…

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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) 1.99 3.27 -12.64 1 5 0 70 284.381 3 ↓

Analogs

36828717
36828717
36828920
36828920
36828889
36828889
36828921
36828921
36828922
36828922

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[(1R,2R)-2-methylcyclohexyl]-6-oxo-1H-pyridine-3-sulfonamide N-methyl-N-[(1R,2R)-2-methylcycl…

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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) 1.99 3.52 -12.42 1 5 0 70 284.381 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[(1R,2S)-2-methylcyclohexyl]-6-oxo-1H-pyridine-3-sulfonamide N-methyl-N-[(1R,2S)-2-methylcycl…

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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) 1.99 2.96 -12.78 1 5 0 70 284.381 3 ↓

Analogs

36828989
36828989
36828920
36828920
36828889
36828889
36828718
36828718
36828717
36828717

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Popular Name: N-cyclohexyl-N-(2-hydroxyethyl)-6-oxo-1H-pyridine-3-sulfonamide N-cyclohexyl-N-(2-hydroxyethyl)-…

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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) 1.12 0.21 -12.92 2 6 0 90 300.38 5 ↓

Analogs

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Popular Name: 6-oxo-N-(4-propylcyclohexyl)-1H-pyridine-3-sulfonamide 6-oxo-N-(4-propylcyclohexyl)-1H-…

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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) 2.52 2.87 -12.92 2 5 0 79 298.408 5 ↓

Parameters Provided:

ring.id = 525228
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 = 525228 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=525228&filter.purchasability=annotated

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