UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

14237919
14237919
38291941
38291941
38291942
38291942

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Popular Name: (2R)-1-(4-ethylpiperazin-1-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one (2R)-1-(4-ethylpiperazin-1-yl)-2…

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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) 1.25 5.01 -48.14 1 7 1 65 413.539 5 ↓
Hi High (pH 8-9.5) 1.25 2.81 -12.68 0 7 0 64 412.531 5 ↓
Mid Mid (pH 6-8) 1.25 5.12 -49.05 1 7 1 65 413.539 5 ↓

Analogs

38291941
38291941
38291942
38291942
14237916
14237916

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Popular Name: (2S)-1-(4-ethylpiperazin-1-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one (2S)-1-(4-ethylpiperazin-1-yl)-2…

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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) 1.25 5.24 -47.15 1 7 1 65 413.539 5 ↓
Hi High (pH 8-9.5) 1.25 3.07 -12.27 0 7 0 64 412.531 5 ↓
Mid Mid (pH 6-8) 1.25 5.49 -48.96 1 7 1 65 413.539 5 ↓

Analogs

14246551
14246551

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Popular Name: ethyl ethyl

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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) 1.64 6.75 -50.4 1 9 1 92 467.612 8 ↓
Hi High (pH 8-9.5) 1.64 4.58 -14.69 0 9 0 90 466.604 8 ↓
Mid Mid (pH 6-8) 1.64 7 -51.33 1 9 1 92 467.612 8 ↓

Analogs

14246550
14246550

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Popular Name: ethyl ethyl

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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) 1.64 6.52 -51.33 1 9 1 92 467.612 8 ↓
Hi High (pH 8-9.5) 1.64 4.32 -15.1 0 9 0 90 466.604 8 ↓
Mid Mid (pH 6-8) 1.64 6.63 -51.49 1 9 1 92 467.612 8 ↓

Parameters Provided:

ring.id = 235513
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 = 235513 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=235513&filter.purchasability=annotated

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