UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 7-[[3,3-bis(hydroxymethyl)-1-piperidyl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one 7-[[3,3-bis(hydroxymethyl)-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) -0.03 1.94 -46.76 4 7 1 96 347.391 4 ↓
Hi High (pH 8-9.5) -0.03 0.07 -13.21 3 7 0 95 346.383 4 ↓

Analogs

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Popular Name: N-[[(3S)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-piperidyl]methyl]acetamide N-[[(3S)-1-[(6-oxo-5H-[1,3]dioxo…

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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) 0.68 4.96 -50.34 3 7 1 85 358.418 4 ↓
Hi High (pH 8-9.5) 0.68 2.73 -16.03 2 7 0 84 357.41 4 ↓

Analogs

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Popular Name: N-[[(3R)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-piperidyl]methyl]acetamide N-[[(3R)-1-[(6-oxo-5H-[1,3]dioxo…

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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) 0.68 5.01 -49.76 3 7 1 85 358.418 4 ↓
Hi High (pH 8-9.5) 0.68 2.79 -16.34 2 7 0 84 357.41 4 ↓

Parameters Provided:

ring.id = 594851
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 = 594851 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=594851&filter.purchasability=annotated

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