UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12442667
12442667
9422948
9422948
9422459
9422459

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Popular Name: (2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylene]-4-methyl-8-(3-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) 3.78 7.98 -11.49 0 7 0 74 476.916 3 ↓
Lo Low (pH 4.5-6) 3.78 8.45 -44.24 1 7 1 75 477.924 3 ↓

Analogs

8993494
8993494

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Popular Name: (2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylene]-8-(3-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) 3.53 7.51 -12.29 0 7 0 74 507.34 3 ↓
Lo Low (pH 4.5-6) 3.53 7.98 -43.11 1 7 1 75 508.348 3 ↓

Analogs

9422980
9422980
8990894
8990894
9422948
9422948

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Popular Name: (2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylene]-8-(3-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) 3.40 7.41 -12.39 0 7 0 74 462.889 3 ↓
Lo Low (pH 4.5-6) 3.40 7.88 -43.09 1 7 1 75 463.897 3 ↓

Parameters Provided:

ring.id = 561791
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 = 561791 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=561791&filter.purchasability=annotated

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