UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 6-ethoxy-4-[[4-(5-nitrofuran-2-carbonyl)piperazin-1-yl]methyl]chromen-2-one 6-ethoxy-4-[[4-(5-nitrofuran-2-c…

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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) 2.42 10.51 -60.54 1 10 1 123 428.421 6 ↓
Mid Mid (pH 6-8) 2.42 8.27 -13.94 0 10 0 122 427.413 6 ↓

Analogs

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Popular Name: 6-methoxy-4-[[4-(5-nitrofuran-2-carbonyl)piperazin-1-yl]methyl]chromen-2-one 6-methoxy-4-[[4-(5-nitrofuran-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) 2.04 9.57 -60.99 1 10 1 123 414.394 5 ↓
Mid Mid (pH 6-8) 2.04 7.34 -14.29 0 10 0 122 413.386 5 ↓

Analogs

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Popular Name: 7-methyl-4-[[4-(5-nitrofuran-2-carbonyl)piperazin-1-yl]methyl]chromen-2-one 7-methyl-4-[[4-(5-nitrofuran-2-c…

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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) 2.44 10.52 -63.12 1 9 1 114 398.395 4 ↓
Mid Mid (pH 6-8) 2.44 8.3 -14.5 0 9 0 113 397.387 4 ↓

Parameters Provided:

ring.id = 4104
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 = 4104 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=4104&filter.purchasability=annotated

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