UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[(2S,6R)-2,6-dimethylpiperazine-1-carbonyl]chromen-4-one 2-[(2S,6R)-2,6-dimethylpiperazin…

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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) 1.45 5.14 -56.49 2 5 1 67 287.339 1 ↓
Mid Mid (pH 6-8) 1.45 3.86 -9.54 1 5 0 63 286.331 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S,6S)-2,6-dimethylpiperazine-1-carbonyl]chromen-4-one 2-[(2S,6S)-2,6-dimethylpiperazin…

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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) 1.45 5.88 -58.4 2 5 1 67 287.339 1 ↓
Mid Mid (pH 6-8) 1.45 4.56 -10.63 1 5 0 63 286.331 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R,6R)-2,6-dimethylpiperazine-1-carbonyl]chromen-4-one 2-[(2R,6R)-2,6-dimethylpiperazin…

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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) 1.45 5.9 -56.56 2 5 1 67 287.339 1 ↓
Mid Mid (pH 6-8) 1.45 4.53 -11.13 1 5 0 63 286.331 1 ↓

Analogs

8132421
8132421

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Popular Name: 2-(4-methylpiperazine-1-carbonyl)chromen-4-one 2-(4-methylpiperazine-1-carbonyl…

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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) 1.39 4.47 -10.76 0 5 0 54 272.304 1 ↓

Analogs

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Popular Name: 2-[4-[(2S)-2-hydroxybutyl]piperazine-1-carbonyl]chromen-4-one 2-[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) 1.62 3.49 -12.5 1 6 0 74 330.384 4 ↓
Lo Low (pH 4.5-6) 1.62 5.7 -54.31 2 6 1 75 331.392 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 1.62 3.59 -11.42 1 6 0 74 330.384 4 ↓
Lo Low (pH 4.5-6) 1.62 5.85 -51.1 2 6 1 75 331.392 4 ↓

Parameters Provided:

ring.id = 28414
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 = 28414 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=28414&filter.purchasability=annotated

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