UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[[4-(2-fluorophenyl)-1-piperidyl]methyl]-4-oxo-quinolizine-3-carboxylic 1-[[4-(2-fluorophenyl)-1-piperid…

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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) 3.13 13.6 -99.25 1 5 0 66 380.419 4 ↓
Hi High (pH 8-9.5) 3.13 11.36 -78.09 0 5 -1 65 379.411 4 ↓

Analogs

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Popular Name: 1-[[4-(4-cyanophenyl)-1-piperidyl]methyl]-4-oxo-quinolizine-3-carboxylic 1-[[4-(4-cyanophenyl)-1-piperidy…

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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) 3.24 14.17 -108.81 1 6 0 90 387.439 4 ↓
Hi High (pH 8-9.5) 3.24 11.91 -81.71 0 6 -1 89 386.431 4 ↓

Analogs

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Popular Name: 4-oxo-1-[[4-(p-tolyl)-1-piperidyl]methyl]quinolizine-3-carboxylic 4-oxo-1-[[4-(p-tolyl)-1-piperidy…

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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) 3.93 14.46 -101.54 1 5 0 66 376.456 4 ↓
Hi High (pH 8-9.5) 3.93 12.2 -80.12 0 5 -1 65 375.448 4 ↓

Parameters Provided:

ring.id = 466457
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 = 466457 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=466457&filter.purchasability=annotated

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