UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

22935673
22935673
13723254
13723254
13684449
13684449

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Popular Name: 9-(2-morpholinoethyl)-3-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one 9-(2-morpholinoethyl)-3-phenyl-8…

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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) 3.23 6.14 -12.64 0 6 0 55 392.455 4 ↓
Mid Mid (pH 6-8) 3.23 8.41 -47.23 1 6 1 56 393.463 4 ↓
Lo Low (pH 4.5-6) 3.23 8.98 -47.29 1 6 1 56 393.463 4 ↓

Analogs

22935525
22935525
12442393
12442393
22935673
22935673
13723193
13723193

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Popular Name: 3-(3,4-dimethoxyphenyl)-9-(2-morpholinoethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one 3-(3,4-dimethoxyphenyl)-9-(2-mor…

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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) 2.87 5.34 -15.85 0 8 0 74 452.507 6 ↓
Mid Mid (pH 6-8) 2.87 7.61 -50.97 1 8 1 75 453.515 6 ↓
Lo Low (pH 4.5-6) 2.87 8.2 -51.83 1 8 1 75 453.515 6 ↓

Analogs

12442395
12442395
22935673
22935673

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2,4-dimethoxyphenyl)-9-(2-morpholinoethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one 3-(2,4-dimethoxyphenyl)-9-(2-mor…

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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) 3.27 4.8 -15.12 0 8 0 74 452.507 6 ↓
Mid Mid (pH 6-8) 3.27 7.06 -49.82 1 8 1 75 453.515 6 ↓
Lo Low (pH 4.5-6) 3.27 7.63 -49.68 1 8 1 75 453.515 6 ↓

Analogs

12442413
12442413
12442399
12442399

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Popular Name: 3-(2,5-dimethoxyphenyl)-9-(2-morpholinoethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one 3-(2,5-dimethoxyphenyl)-9-(2-mor…

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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) 3.27 4.77 -15.02 0 8 0 74 452.507 6 ↓
Mid Mid (pH 6-8) 3.27 7.04 -49.36 1 8 1 75 453.515 6 ↓
Lo Low (pH 4.5-6) 3.27 7.62 -48.97 1 8 1 75 453.515 6 ↓

Parameters Provided:

ring.id = 564651
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 = 564651 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=564651&filter.purchasability=annotated

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