UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4-cyclopropylpiperazin-1-yl)-(5-methyl-1H-pyrazol-4-yl)methanone (4-cyclopropylpiperazin-1-yl)-(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) -0.31 4.65 -40.59 2 5 1 53 235.311 2 ↓
Mid Mid (pH 6-8) -0.31 2.5 -10.63 1 5 0 52 234.303 2 ↓

Analogs

37037716
37037716
37038414
37038414
37038571
37038571
37038572
37038572
37038928
37038928

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Popular Name: (4-cyclopropylpiperazin-1-yl)-(1,5-dimethylpyrazol-4-yl)methanone (4-cyclopropylpiperazin-1-yl)-(1…

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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) -0.24 5.89 -41.03 1 5 1 43 249.338 2 ↓
Mid Mid (pH 6-8) -0.24 3.71 -8.92 0 5 0 41 248.33 2 ↓

Analogs

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Popular Name: (5-chloro-1,3-dimethyl-pyrazol-4-yl)-(4-cyclopropylpiperazin-1-yl)methanone (5-chloro-1,3-dimethyl-pyrazol-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) 0.56 6.58 -41.72 1 5 1 43 283.783 2 ↓
Mid Mid (pH 6-8) 0.56 4.39 -7.87 0 5 0 41 282.775 2 ↓

Analogs

36190770
36190770
36165838
36165838

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Popular Name: (4-cyclopropylpiperazin-1-yl)-(1H-pyrazol-4-yl)methanone (4-cyclopropylpiperazin-1-yl)-(1…

Find On: PubMed — Wikipedia — Google

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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) -0.53 4.04 -41.56 2 5 1 53 221.284 2 ↓
Mid Mid (pH 6-8) -0.53 1.85 -8.48 1 5 0 52 220.276 2 ↓

Analogs

36164481
36164481
36165849
36165849
36164831
36164831
36163530
36163530

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Popular Name: (4-cyclopropylpiperazin-1-yl)-(3,5-dimethyl-1H-pyrazol-4-yl)methanone (4-cyclopropylpiperazin-1-yl)-(3…

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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) -0.09 5.46 -43.23 2 5 1 53 249.338 2 ↓
Mid Mid (pH 6-8) -0.09 3.27 -8.74 1 5 0 52 248.33 2 ↓

Parameters Provided:

ring.id = 517117
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 = 517117 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=517117&filter.purchasability=annotated

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