UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12442513
12442513
12442511
12442511
12442578
12442578

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Popular Name: (2Z)-2-(1,3-benzodioxol-5-ylmethylene)-8-cyclohexyl-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3 (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) 5.02 8.21 -10.02 0 6 0 61 419.477 2 ↓
Mid Mid (pH 6-8) 5.02 11.18 -47.84 1 6 1 62 420.485 2 ↓

Analogs

12442509
12442509
12442507
12442507
12442576
12442576

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Popular Name: (2E)-2-(1,3-benzodioxol-5-ylmethylene)-8-cyclohexyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (2E)-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) 4.64 7.4 -8.45 0 6 0 61 405.45 2 ↓
Mid Mid (pH 6-8) 4.64 10.38 -46.04 1 6 1 62 406.458 2 ↓

Parameters Provided:

ring.id = 561654
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 = 561654 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=561654&filter.purchasability=annotated

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