UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37791665
37791665
37842247
37842247

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Popular Name: N-(1-ethyl-4-piperidyl)-6-hydroxy-pyridine-3-carboxamide N-(1-ethyl-4-piperidyl)-6-hydrox…

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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) 0.36 2.73 -61.77 3 5 1 66 250.322 3 ↓
Hi High (pH 8-9.5) 0.36 0.43 -22.99 2 5 0 65 249.314 3 ↓

Analogs

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Popular Name: N-(1-isobutyl-4-piperidyl)-1-(2-methoxyethyl)-6-oxo-pyridine-3-carboxamide N-(1-isobutyl-4-piperidyl)-1-(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) 1.32 7.07 -46.55 2 6 1 65 336.456 7 ↓

Analogs

37791665
37791665
37842247
37842247
40834660
40834660
36753452
36753452
21971501
21971501

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Popular Name: N-(1-methyl-4-piperidyl)-6-oxo-1H-pyridine-3-carboxamide N-(1-methyl-4-piperidyl)-6-oxo-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) -0.02 3.09 -48.22 3 5 1 66 236.295 2 ↓

Analogs

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Popular Name: methyl methyl

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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) -0.17 1.93 -16.75 2 7 0 92 279.296 3 ↓

Analogs

40834660
40834660
49138627
49138627
22989545
22989545
37116278
37116278
22992086
22992086

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Popular Name: N-(2-hydroxyethyl)-N-(1-methyl-4-piperidyl)-6-oxo-1H-pyridine-3-carboxamide N-(2-hydroxyethyl)-N-(1-methyl-4…

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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) -0.88 2.53 -46.73 3 6 1 78 280.348 4 ↓

Parameters Provided:

ring.id = 127761
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 = 127761 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=127761&filter.purchasability=annotated

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