UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (E)-3-cyclopropyl-3-(4-propoxyphenyl)prop-2-enoic (E)-3-cyclopropyl-3-(4-propoxyph…

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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) 3.22 9.38 -48.45 0 3 -1 49 245.298 6 ↓
Lo Low (pH 4.5-6) 3.22 7.32 -5.42 1 3 0 47 246.306 6 ↓

Analogs

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Popular Name: (E)-3-cyclopropyl-3-(4-isobutoxyphenyl)prop-2-enoic (E)-3-cyclopropyl-3-(4-isobutoxy…

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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) 3.46 10.06 -48.47 0 3 -1 49 259.325 6 ↓
Lo Low (pH 4.5-6) 3.46 8.01 -5.3 1 3 0 47 260.333 6 ↓

Analogs

11628537
11628537
11628538
11628538

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Popular Name: (E)-3-(4-butylphenyl)-3-cyclopropyl-prop-2-enoic (E)-3-(4-butylphenyl)-3-cyclopro…

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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) 4.15 11.16 -49.06 0 2 -1 40 243.326 6 ↓
Lo Low (pH 4.5-6) 4.15 9.14 -4.61 1 2 0 37 244.334 6 ↓

Parameters Provided:

ring.id = 30429
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 = 30429 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=30429&filter.purchasability=annotated

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