UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

20646585
20646585
13691429
13691429
13687540
13687540

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Popular Name: (2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylene]-4-methyl-8-(2-pyridylmethyl)-7,9-dihydrofuro[2, (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) 3.85 8.01 -12.64 0 7 0 74 476.916 3 ↓
Mid Mid (pH 6-8) 3.85 8.75 -42.48 1 7 1 75 477.924 3 ↓

Analogs

9422580
9422580

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Popular Name: (2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylene]-8-(2-pyridylmethyl)-7,9-dihydrofuro[2,3-f][1,3]b (2Z)-2-[(6-bromo-4H-1,3-benzodio…

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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) 3.60 7.47 -12.6 0 7 0 74 507.34 3 ↓
Mid Mid (pH 6-8) 3.60 8.2 -42.56 1 7 1 75 508.348 3 ↓

Analogs

20646585
20646585

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylene]-8-(2-pyridylmethyl)-7,9-dihydrofuro[2,3-f][1,3] (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) 3.47 7.36 -12.7 0 7 0 74 462.889 3 ↓
Mid Mid (pH 6-8) 3.47 8.1 -42.67 1 7 1 75 463.897 3 ↓

Parameters Provided:

ring.id = 561803
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 = 561803 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=561803&filter.purchasability=annotated

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