UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (E)-4-(4-fluorophenyl)-4-hydroxy-3-[(9S)-2-methoxy-9H-xanthen-9-yl]but-3-en-2-one (E)-4-(4-fluorophenyl)-4-hydroxy…

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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) 4.66 12.29 -20.42 0 4 0 53 390.41 5 ↓
Hi High (pH 8-9.5) 5.24 10.22 -47.92 0 4 -1 59 389.402 4 ↓

Analogs

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Popular Name: (E)-3-[(9R)-2-fluoro-9H-xanthen-9-yl]-4-hydroxy-4-phenyl-but-3-en-2-one (E)-3-[(9R)-2-fluoro-9H-xanthen-…

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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) 4.60 13.03 -17.93 0 3 0 43 360.384 4 ↓
Hi High (pH 8-9.5) 5.18 11.01 -49 0 3 -1 49 359.376 3 ↓

Analogs

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Popular Name: (E)-3-[(9S)-2-fluoro-9H-xanthen-9-yl]-4-hydroxy-4-phenyl-but-3-en-2-one (E)-3-[(9S)-2-fluoro-9H-xanthen-…

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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) 4.60 13.03 -19.94 0 3 0 43 360.384 4 ↓

Analogs

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Popular Name: (E)-3-[(9R)-2-chloro-9H-xanthen-9-yl]-4-hydroxy-4-phenyl-but-3-en-2-one (E)-3-[(9R)-2-chloro-9H-xanthen-…

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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) 5.11 13.44 -17.4 0 3 0 43 376.839 4 ↓
Hi High (pH 8-9.5) 5.70 11.52 -50.39 0 3 -1 49 375.831 3 ↓

Parameters Provided:

ring.id = 52333
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 = 52333 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=52333&filter.purchasability=annotated

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