UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[2-cyanoethyl-[[(4S)-2-oxo-4-phenyl-azetidin-1-yl]methyl]amino]propanenitrile 3-[2-cyanoethyl-[[(4S)-2-oxo-4-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) 0.31 7.61 -18.39 0 5 0 71 282.347 7 ↓

Analogs

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Popular Name: 3-[2-cyanoethyl-[[(4R)-2-oxo-4-phenyl-azetidin-1-yl]methyl]amino]propanenitrile 3-[2-cyanoethyl-[[(4R)-2-oxo-4-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) 0.31 7.57 -19.71 0 5 0 71 282.347 7 ↓

Analogs

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Popular Name: 2-[[(4S)-2-oxo-4-phenyl-azetidin-1-yl]methyl-propyl-amino]acetonitrile 2-[[(4S)-2-oxo-4-phenyl-azetidin…

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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) 2.06 7.11 -10.13 0 4 0 47 257.337 6 ↓

Analogs

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Popular Name: (4S)-1-[[methyl(propyl)amino]methyl]-4-phenyl-azetidin-2-one (4S)-1-[[methyl(propyl)amino]met…

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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) 2.27 9.05 -37.7 1 3 1 25 233.335 5 ↓
Mid Mid (pH 6-8) 2.27 6.55 -6.95 0 3 0 24 232.327 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(4R)-2-oxo-4-phenyl-azetidin-1-yl]methyl-propyl-amino]acetonitrile 2-[[(4R)-2-oxo-4-phenyl-azetidin…

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) 2.06 7.53 -10.47 0 4 0 47 257.337 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-1-[[methyl(propyl)amino]methyl]-4-phenyl-azetidin-2-one (4R)-1-[[methyl(propyl)amino]met…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.27 9.07 -38.46 1 3 1 25 233.335 5 ↓
Mid Mid (pH 6-8) 2.27 6.49 -6.9 0 3 0 24 232.327 5 ↓

Parameters Provided:

ring.id = 123402
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 = 123402 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=123402&filter.purchasability=annotated

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