UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4S)-1-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-phenyl-azetidin-2-one (4S)-1-[[(2S)-2-(2,5-dimethoxyph…

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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) 3.42 9.46 -9.2 0 5 0 42 366.461 6 ↓
Mid Mid (pH 6-8) 3.42 11.01 -33.25 1 5 1 43 367.469 6 ↓

Analogs

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Popular Name: (4S)-1-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-phenyl-azetidin-2-one (4S)-1-[[(2R)-2-(2,5-dimethoxyph…

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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) 3.42 9.42 -12.77 0 5 0 42 366.461 6 ↓
Mid Mid (pH 6-8) 3.42 11 -36.76 1 5 1 43 367.469 6 ↓

Analogs

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Popular Name: (4S)-1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-4-phenyl-azetidin-2-one (4S)-1-[[(2S)-2-(4-ethoxyphenyl)…

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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) 3.81 10.63 -8.39 0 4 0 33 350.462 6 ↓
Mid Mid (pH 6-8) 3.81 12.55 -37.86 1 4 1 34 351.47 6 ↓

Analogs

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Popular Name: (4S)-1-[[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-4-phenyl-azetidin-2-one (4S)-1-[[(2R)-2-(4-ethoxyphenyl)…

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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) 3.81 9.27 -8.91 0 4 0 33 350.462 6 ↓
Mid Mid (pH 6-8) 3.81 11.75 -39.38 1 4 1 34 351.47 6 ↓

Analogs

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Popular Name: (4S)-4-phenyl-1-[[(2S)-2-phenylpyrrolidin-1-yl]methyl]azetidin-2-one (4S)-4-phenyl-1-[[(2S)-2-phenylp…

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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) 3.38 10.41 -7.12 0 3 0 24 306.409 4 ↓
Mid Mid (pH 6-8) 3.38 12.32 -35.38 1 3 1 25 307.417 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-phenyl-1-[[(2R)-2-phenylpyrrolidin-1-yl]methyl]azetidin-2-one (4S)-4-phenyl-1-[[(2R)-2-phenylp…

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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) 3.38 10.46 -9.71 0 3 0 24 306.409 4 ↓
Mid Mid (pH 6-8) 3.38 12.32 -38.24 1 3 1 25 307.417 4 ↓

Parameters Provided:

ring.id = 127168
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 = 127168 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=127168&filter.purchasability=annotated

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