UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2Z)-2-(2-furylmethylene)-4-methyl-8-(3-phenylpropyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-2-(2-furylmethylene)-4-meth…

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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 10.62 -11.39 0 5 0 56 401.462 5 ↓
Lo Low (pH 4.5-6) 4.80 13.45 -49.77 1 5 1 57 402.47 5 ↓

Analogs

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Popular Name: (2Z)-4-methyl-2-[(5-methyl-2-furyl)methylene]-8-(3-phenylpropyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxaz (2Z)-4-methyl-2-[(5-methyl-2-fur…

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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) 5.03 11.44 -11.56 0 5 0 56 415.489 5 ↓
Lo Low (pH 4.5-6) 5.03 14.28 -49.83 1 5 1 57 416.497 5 ↓

Analogs

13691029
13691029
20624828
20624828
13685253
13685253

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-(2-furylmethylene)-8-(3-phenylpropyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-2-(2-furylmethylene)-8-(3-p…

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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) 4.43 9.97 -11.47 0 5 0 56 387.435 5 ↓
Lo Low (pH 4.5-6) 4.43 12.81 -50.07 1 5 1 57 388.443 5 ↓

Analogs

13691029
13691029
20624828
20624828
32502558
32502558

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-[(5-methyl-2-furyl)methylene]-8-(3-phenylpropyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2Z)-2-[(5-methyl-2-furyl)methyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.65 10.8 -11.62 0 5 0 56 401.462 5 ↓
Lo Low (pH 4.5-6) 4.65 13.64 -50.08 1 5 1 57 402.47 5 ↓

Parameters Provided:

ring.id = 560476
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 = 560476 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=560476&filter.purchasability=annotated

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