UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12442428
12442428
12442430
12442430

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Popular Name: 3-(4-chlorophenyl)-9-[[(2S)-tetrahydrofuran-2-yl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2- 3-(4-chlorophenyl)-9-[[(2S)-tetr…

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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) 4.40 8.6 -13.35 0 5 0 52 397.858 3 ↓
Lo Low (pH 4.5-6) 4.40 11.46 -43.45 1 5 1 53 398.866 3 ↓

Analogs

12442428
12442428
12442430
12442430

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-chlorophenyl)-9-[[(2R)-tetrahydrofuran-2-yl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2- 3-(4-chlorophenyl)-9-[[(2R)-tetr…

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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) 4.40 8.52 -13.23 0 5 0 52 397.858 3 ↓
Lo Low (pH 4.5-6) 4.40 11.45 -42.68 1 5 1 53 398.866 3 ↓

Analogs

12442434
12442434
12442432
12442432

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Popular Name: 3-(4-chlorophenyl)-4-methyl-9-[[(2S)-tetrahydrofuran-2-yl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benz 3-(4-chlorophenyl)-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) 4.78 9.01 -13.58 0 5 0 52 411.885 3 ↓
Lo Low (pH 4.5-6) 4.78 11.87 -43.68 1 5 1 53 412.893 3 ↓

Analogs

12442434
12442434
12442432
12442432

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-chlorophenyl)-4-methyl-9-[[(2R)-tetrahydrofuran-2-yl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benz 3-(4-chlorophenyl)-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) 4.78 8.94 -13.37 0 5 0 52 411.885 3 ↓
Lo Low (pH 4.5-6) 4.78 11.86 -42.76 1 5 1 53 412.893 3 ↓

Analogs

12442445
12442445
12442443
12442443

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Popular Name: 3-(2,5-dimethoxyphenyl)-9-[[(2S)-tetrahydrofuran-2-yl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxaz 3-(2,5-dimethoxyphenyl)-9-[[(2S)…

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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) 3.77 6.7 -16.39 0 7 0 70 423.465 5 ↓
Lo Low (pH 4.5-6) 3.77 9.56 -44.79 1 7 1 72 424.473 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2,5-dimethoxyphenyl)-9-[[(2R)-tetrahydrofuran-2-yl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxaz 3-(2,5-dimethoxyphenyl)-9-[[(2R)…

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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) 3.77 6.63 -16.2 0 7 0 70 423.465 5 ↓
Lo Low (pH 4.5-6) 3.77 9.55 -43.7 1 7 1 72 424.473 5 ↓

Parameters Provided:

ring.id = 564739
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 = 564739 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=564739&filter.purchasability=annotated

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