UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (E)-1-phenyl-3-(2-pyrrolidin-1-yl-3H-inden-1-yl)prop-2-en-1-one (E)-1-phenyl-3-(2-pyrrolidin-1-y…

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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) 4.37 12.91 -9.43 0 2 0 20 315.416 4 ↓

Analogs

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Popular Name: (E)-1-(p-tolyl)-3-(2-pyrrolidin-1-yl-3H-inden-1-yl)prop-2-en-1-one (E)-1-(p-tolyl)-3-(2-pyrrolidin-…

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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) 4.82 13.58 -9.34 0 2 0 20 329.443 4 ↓
Mid Mid (pH 6-8) 4.82 13.47 -10.15 0 2 0 20 329.443 4 ↓

Analogs

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Popular Name: (E)-1-(4-chlorophenyl)-3-(2-pyrrolidin-1-yl-3H-inden-1-yl)prop-2-en-1-one (E)-1-(4-chlorophenyl)-3-(2-pyrr…

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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) 5.05 13.43 -8.11 0 2 0 20 349.861 4 ↓
Mid Mid (pH 6-8) 5.05 13.32 -9.01 0 2 0 20 349.861 4 ↓

Analogs

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Popular Name: (E)-1-(4-bromophenyl)-3-(2-pyrrolidin-1-yl-3H-inden-1-yl)prop-2-en-1-one (E)-1-(4-bromophenyl)-3-(2-pyrro…

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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) 5.18 13.54 -7.97 0 2 0 20 394.312 4 ↓

Parameters Provided:

ring.id = 402523
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 = 402523 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=402523&filter.purchasability=annotated

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