UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12442578
12442578
12442513
12442513
12442511
12442511

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Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-4-methyl-8-(3-phenylpropyl)-7,9-dihydrofuro[2,3-f][1,3]benzox (2Z)-2-(1,3-benzodioxol-5-ylmeth…

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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) 5.44 10.53 -11.86 0 6 0 61 455.51 5 ↓
Lo Low (pH 4.5-6) 5.44 13.37 -49.88 1 6 1 62 456.518 5 ↓

Analogs

12442618
12442618
12442612
12442612
12442695
12442695

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Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-8-(3-phenylpropyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-on (2Z)-2-(1,3-benzodioxol-5-ylmeth…

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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) 5.06 9.87 -10.76 0 6 0 61 441.483 5 ↓
Lo Low (pH 4.5-6) 5.06 12.71 -50.36 1 6 1 62 442.491 5 ↓

Parameters Provided:

ring.id = 561621
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 = 561621 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=561621&filter.purchasability=annotated

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