UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

13721604
13721604
13723083
13723083

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Popular Name: 4-methyl-3-phenyl-9-(2-pyridylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one 4-methyl-3-phenyl-9-(2-pyridylme…

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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) 3.96 9.2 -15.66 0 5 0 56 384.435 3 ↓
Mid Mid (pH 6-8) 3.96 9.94 -42.15 1 5 1 57 385.443 3 ↓

Analogs

13722209
13722209
13721604
13721604

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Popular Name: 3-(4-chlorophenyl)-4-methyl-9-(2-pyridylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one 3-(4-chlorophenyl)-4-methyl-9-(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) 4.63 9.72 -14.87 0 5 0 56 418.88 3 ↓
Mid Mid (pH 6-8) 4.63 10.46 -41.9 1 5 1 57 419.888 3 ↓

Analogs

13723083
13723083
13690978
13690978

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Popular Name: 3-(4-methoxyphenyl)-4-methyl-9-(2-pyridylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one 3-(4-methoxyphenyl)-4-methyl-9-(…

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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) 4.01 8.49 -16.09 0 6 0 65 414.461 4 ↓
Mid Mid (pH 6-8) 4.01 9.24 -42.91 1 6 1 66 415.469 4 ↓

Parameters Provided:

ring.id = 564697
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 = 564697 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=564697&filter.purchasability=annotated

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