UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2-chloro-4-nitro-phenyl)-[4-(1,3-dioxolan-2-yl)-1-piperidyl]methanone (2-chloro-4-nitro-phenyl)-[4-(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) 2.05 7.27 -11.61 0 7 0 85 340.763 3 ↓

Analogs

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Popular Name: (5-chloro-2-hydroxy-phenyl)-[4-(1,3-dioxolan-2-yl)-1-piperidyl]methanone (5-chloro-2-hydroxy-phenyl)-[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) 2.62 4.03 -9.51 1 5 0 59 311.765 2 ↓
Hi High (pH 8-9.5) 2.62 4.85 -51.68 0 5 -1 62 310.757 2 ↓

Analogs

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Popular Name: [4-(1,3-dioxolan-2-yl)-1-piperidyl]-(2-hydroxy-5-methyl-phenyl)methanone [4-(1,3-dioxolan-2-yl)-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) 2.40 4.1 -12.75 1 5 0 59 291.347 2 ↓
Hi High (pH 8-9.5) 2.40 5.02 -59.24 0 5 -1 62 290.339 2 ↓

Analogs

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Popular Name: 4-[4-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]-N-(2-methoxyethyl)benzenesulfonamide 4-[4-(1,3-dioxolan-2-yl)piperidi…

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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) 0.54 2.07 -15.71 1 8 0 94 398.481 7 ↓

Parameters Provided:

ring.id = 311365
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 = 311365 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=311365&filter.purchasability=annotated

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