UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-(5-bromopyrimidin-2-yl)piperazin-2-one 4-(5-bromopyrimidin-2-yl)piperaz…

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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) 1.40 3.76 -8.62 1 5 0 58 257.091 1 ↓

Analogs

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Popular Name: 2-[(2S)-3-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-yl]acetic 2-[(2S)-3-oxo-1-[4-(trifluoromet…

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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) 0.58 5.33 -48.6 1 7 -1 98 303.22 4 ↓
Lo Low (pH 4.5-6) 0.58 3.34 -11.82 2 7 0 95 304.228 4 ↓

Analogs

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Popular Name: 2-[(2R)-3-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-yl]acetic 2-[(2R)-3-oxo-1-[4-(trifluoromet…

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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) 0.58 5.35 -48.59 1 7 -1 98 303.22 4 ↓
Lo Low (pH 4.5-6) 0.58 3.36 -11.86 2 7 0 95 304.228 4 ↓

Analogs

159647
159647

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Popular Name: 4-amino-2-(3-oxopiperazin-1-yl)pyrimidine-5-carbonitrile 4-amino-2-(3-oxopiperazin-1-yl)p…

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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) -0.22 2.34 -10.95 3 7 0 108 218.22 1 ↓

Parameters Provided:

ring.id = 487900
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 = 487900 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=487900&filter.purchasability=annotated

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