UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41584051
41584051
41584189
41584189
41510983
41510983

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Popular Name: (2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylene]-6-hydroxy-4-methyl-7-(pyrrolidin-1-ylmethyl)benz (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) 4.24 9.01 -41.87 2 6 1 73 473.343 3 ↓
Mid Mid (pH 6-8) 4.24 9.78 -28.3 1 6 0 76 472.335 3 ↓

Analogs

41584052
41584052
41584190
41584190

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Popular Name: (2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylene]-6-hydroxy-4-methyl-7-(pyrrolidin-1-ylmethyl)ben (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) 4.10 8.93 -41.89 2 6 1 73 428.892 3 ↓
Mid Mid (pH 6-8) 4.10 9.7 -28.53 1 6 0 76 427.884 3 ↓

Parameters Provided:

ring.id = 538044
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 = 538044 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=538044&filter.purchasability=annotated

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