UCSF
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Analogs

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Popular Name: N-(2-chloro-4-methoxy-phenyl)-2-oxo-2-[4-(4-pyridylmethyl)piperazin-1-yl]acetamide N-(2-chloro-4-methoxy-phenyl)-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) 1.13 4.29 -7.92 1 7 0 75 388.855 5 ↓
Lo Low (pH 4.5-6) 1.13 6.53 -48.77 2 7 1 76 389.863 5 ↓

Analogs

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Popular Name: N-(3-butoxyphenyl)-2-oxo-2-[4-(4-pyridylmethyl)piperazin-1-yl]acetamide N-(3-butoxyphenyl)-2-oxo-2-[4-(4…

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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) 1.94 6.05 -9.64 1 7 0 75 396.491 8 ↓
Lo Low (pH 4.5-6) 1.94 8.28 -48.09 2 7 1 76 397.499 8 ↓

Analogs

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Popular Name: N-[3-[isopropyl(methyl)amino]phenyl]-2-oxo-2-[4-(4-pyridylmethyl)piperazin-1-yl]acetamide N-[3-[isopropyl(methyl)amino]phe…

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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) 1.22 6.1 -7.9 1 7 0 69 395.507 6 ↓
Lo Low (pH 4.5-6) 1.22 8.31 -46.93 2 7 1 70 396.515 6 ↓

Parameters Provided:

ring.id = 27154
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 = 27154 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=27154&filter.purchasability=annotated

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