UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

13012010
13012010

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Popular Name: (3R)-3-[(E)-3-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]prop-2-enoyl]-6-methyl-pyran-2,4-dione (3R)-3-[(E)-3-[4-[(2R)-1,1,2,3,3…

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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) 4.33 10.05 -49.81 0 5 -1 80 421.269 7 ↓
Mid Mid (pH 6-8) 4.33 8.92 -16.42 1 5 0 77 422.277 7 ↓

Analogs

13012009
13012009

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Popular Name: (3R)-3-[(E)-3-[4-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]prop-2-enoyl]-6-methyl-pyran-2,4-dione (3R)-3-[(E)-3-[4-[(2S)-1,1,2,3,3…

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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) 4.33 10.05 -49.82 0 5 -1 80 421.269 7 ↓
Mid Mid (pH 6-8) 4.33 8.92 -16.46 1 5 0 77 422.277 7 ↓

Parameters Provided:

ring.id = 112085
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 = 112085 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=112085&filter.purchasability=annotated

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