UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-(3,4-dimethoxyphenyl)-9-[(3R)-1,1-dioxothiolan-3-yl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-on 3-(3,4-dimethoxyphenyl)-9-[(3R)-…

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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) 2.32 3.36 -24.7 0 8 0 95 457.504 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,4-dimethoxyphenyl)-9-[(3S)-1,1-dioxothiolan-3-yl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-on 3-(3,4-dimethoxyphenyl)-9-[(3S)-…

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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) 2.32 3.68 -25.18 0 8 0 95 457.504 4 ↓

Analogs

12442540
12442540
12442542
12442542

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Popular Name: 3-(4-bromophenyl)-9-[(3R)-1,1-dioxothiolan-3-yl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 3-(4-bromophenyl)-9-[(3R)-1,1-di…

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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) 3.48 4.77 -21.34 0 6 0 77 476.348 2 ↓
Lo Low (pH 4.5-6) 3.48 7.85 -73.51 1 6 1 78 477.356 2 ↓

Analogs

12442540
12442540
12442542
12442542

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-bromophenyl)-9-[(3S)-1,1-dioxothiolan-3-yl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one 3-(4-bromophenyl)-9-[(3S)-1,1-di…

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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) 3.48 5.09 -21.8 0 6 0 77 476.348 2 ↓
Lo Low (pH 4.5-6) 3.48 7.86 -75.15 1 6 1 78 477.356 2 ↓

Parameters Provided:

ring.id = 226291
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 = 226291 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=226291&filter.purchasability=annotated

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