UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2-hydroxy-4-quinolyl)-piperazin-1-yl-methanone (2-hydroxy-4-quinolyl)-piperazin…

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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) -0.34 0.64 -15.13 2 5 0 65 257.293 1 ↓
Mid Mid (pH 6-8) -0.34 2.01 -57.4 3 5 1 70 258.301 1 ↓

Analogs

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Popular Name: [(2S,6R)-2,6-dimethylpiperazin-1-yl]-(2-hydroxy-4-quinolyl)methanone [(2S,6R)-2,6-dimethylpiperazin-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) 0.31 3.66 -53.9 3 5 1 70 286.355 1 ↓
Mid Mid (pH 6-8) 0.31 2.34 -10.4 2 5 0 65 285.347 1 ↓

Analogs

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Popular Name: [(2S,6S)-2,6-dimethylpiperazin-1-yl]-(2-hydroxy-4-quinolyl)methanone [(2S,6S)-2,6-dimethylpiperazin-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) 0.31 4.49 -51.87 3 5 1 70 286.355 1 ↓
Mid Mid (pH 6-8) 0.31 3.17 -10.66 2 5 0 65 285.347 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,6R)-2,6-dimethylpiperazin-1-yl]-(2-hydroxy-4-quinolyl)methanone [(2R,6R)-2,6-dimethylpiperazin-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) 0.31 4.53 -53.38 3 5 1 70 286.355 1 ↓
Mid Mid (pH 6-8) 0.31 3.17 -10.35 2 5 0 65 285.347 1 ↓

Analogs

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Popular Name: 4-[4-[(2S)-2-hydroxybutyl]piperazine-1-carbonyl]-1-methyl-quinolin-2-one 4-[4-[(2S)-2-hydroxybutyl]pipera…

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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) 1.00 3.85 -12.69 1 6 0 66 343.427 4 ↓
Lo Low (pH 4.5-6) 1.00 6.12 -50.14 2 6 1 67 344.435 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-[(2R)-2-hydroxybutyl]piperazine-1-carbonyl]-1-methyl-quinolin-2-one 4-[4-[(2R)-2-hydroxybutyl]pipera…

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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) 1.00 3.86 -12.46 1 6 0 66 343.427 4 ↓
Lo Low (pH 4.5-6) 1.00 6.15 -49.58 2 6 1 67 344.435 4 ↓

Parameters Provided:

ring.id = 47041
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 = 47041 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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