UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12442451
12442451
12442453
12442453
13727852
13727852

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Popular Name: 9-(2-furylmethyl)-4-(2-oxochromen-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one 9-(2-furylmethyl)-4-(2-oxochrome…

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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 10.05 -17.19 0 7 0 86 427.412 3 ↓
Lo Low (pH 4.5-6) 4.01 12.89 -48.62 1 7 1 87 428.42 3 ↓

Analogs

13727852
13727852
12442451
12442451

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Popular Name: 4-(6-chloro-2-oxo-chromen-3-yl)-9-(2-furylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one 4-(6-chloro-2-oxo-chromen-3-yl)-…

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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) 4.66 10.54 -15.33 0 7 0 86 461.857 3 ↓
Lo Low (pH 4.5-6) 4.66 13.39 -47.32 1 7 1 87 462.865 3 ↓

Analogs

12442451
12442451
13727852
13727852
12442453
12442453

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(6-bromo-2-oxo-chromen-3-yl)-9-(2-furylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one 4-(6-bromo-2-oxo-chromen-3-yl)-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) 4.80 10.64 -15.12 0 7 0 86 506.308 3 ↓
Lo Low (pH 4.5-6) 4.80 13.49 -47.13 1 7 1 87 507.316 3 ↓

Analogs

12442451
12442451
13688306
13688306
12442453
12442453

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Popular Name: 9-(2-furylmethyl)-4-(8-methoxy-2-oxo-chromen-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one 9-(2-furylmethyl)-4-(8-methoxy-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) 4.02 9.75 -20.53 0 8 0 95 457.438 4 ↓
Lo Low (pH 4.5-6) 4.02 12.59 -51.9 1 8 1 96 458.446 4 ↓

Analogs

12442451
12442451
13688306
13688306
13727852
13727852

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(8-ethoxy-2-oxo-chromen-3-yl)-9-(2-furylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one 4-(8-ethoxy-2-oxo-chromen-3-yl)-…

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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) 4.39 10.68 -20.56 0 8 0 95 471.465 5 ↓
Lo Low (pH 4.5-6) 4.39 13.5 -51.84 1 8 1 96 472.473 5 ↓

Parameters Provided:

ring.id = 564356
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 = 564356 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=564356&filter.purchasability=annotated

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