UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

20650473
20650473
22936036
22936036

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Popular Name: (2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylene]-4-methyl-8-(2-morpholinoethyl)-7,9-dihydrofuro[ (2Z)-2-[(6-chloro-4H-1,3-benzodi…

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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) 3.49 5.37 -10.16 0 8 0 74 498.963 4 ↓
Mid Mid (pH 6-8) 3.49 7.64 -48.8 1 8 1 75 499.971 4 ↓

Analogs

20650473
20650473

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylene]-8-(2-morpholinoethyl)-7,9-dihydrofuro[2,3-f][1, (2Z)-2-[(6-chloro-4H-1,3-benzodi…

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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) 3.12 4.74 -10.31 0 8 0 74 484.936 4 ↓
Mid Mid (pH 6-8) 3.12 7.01 -49.03 1 8 1 75 485.944 4 ↓

Parameters Provided:

ring.id = 561813
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 = 561813 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=561813&filter.purchasability=annotated

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