UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

17314045
17314045
27469493
27469493
38306605
38306605
38611760
38611760
1685442
1685442

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Popular Name: 2,6-bis(4-chlorophenyl)-3,5-dimethyl-hepta-2,5-dien-4-one 2,6-bis(4-chlorophenyl)-3,5-dime…

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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) 6.40 14.05 -4.23 0 1 0 17 359.296 4 ↓

Analogs

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Popular Name: (1E,4E)-1-(2,4-difluorophenyl)-5-(3-methoxy-4-prop-2-ynoxy-phenyl)penta-1,4-dien-3-one (1E,4E)-1-(2,4-difluorophenyl)-5…

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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) 4.07 11.46 -15.61 0 3 0 36 354.352 7 ↓

Analogs

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Popular Name: (1E,4E)-1,5-bis(3-bromophenyl)penta-1,4-dien-3-one (1E,4E)-1,5-bis(3-bromophenyl)pe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHB3-1-E Estradiol 17-beta-dehydrogenase 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 2700 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHB3_HUMAN P37058 Estradiol 17-beta-dehydrogenase 3, Human 2700 0.39 Binding ≤ 10μM
DHB3_RAT O54939 Testosterone 17-beta-dehydrogenase 3, Rat 8500 0.35 Binding ≤ 10μM

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) 5.75 11.9 -7.18 0 1 0 17 392.09 4 ↓

Parameters Provided:

ring.id = 233836
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 = 233836 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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