UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3343560
3343560
3343561
3343561

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Popular Name: N-[(1R)-1-benzyl-2-oxo-2-(phenethylamino)ethyl]benzamide N-[(1R)-1-benzyl-2-oxo-2-(phenet…

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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) 3.83 10.2 -11.58 2 4 0 58 372.468 8 ↓

Analogs

3343560
3343560
3343561
3343561

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-benzyl-2-oxo-2-(phenethylamino)ethyl]benzamide N-[(1S)-1-benzyl-2-oxo-2-(phenet…

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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) 3.83 10.2 -11.61 2 4 0 58 372.468 8 ↓

Analogs

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Popular Name: N-[(1R)-1-benzyl-2-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-2-oxo-ethyl]benzamide N-[(1R)-1-benzyl-2-[[(2R)-2-(dim…

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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) 3.67 10.61 -49.48 3 6 1 72 446.571 10 ↓
Mid Mid (pH 6-8) 3.67 8.68 -11.95 2 6 0 71 445.563 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-benzyl-2-[[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-2-oxo-ethyl]benzamide N-[(1R)-1-benzyl-2-[[(2S)-2-(dim…

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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) 3.67 10.62 -48.56 3 6 1 72 446.571 10 ↓
Mid Mid (pH 6-8) 3.67 8.08 -11.19 2 6 0 71 445.563 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-benzyl-2-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-2-oxo-ethyl]benzamide N-[(1S)-1-benzyl-2-[[(2R)-2-(dim…

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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) 3.67 10.61 -48.05 3 6 1 72 446.571 10 ↓
Mid Mid (pH 6-8) 3.67 8.72 -11.87 2 6 0 71 445.563 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-benzyl-2-[[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-2-oxo-ethyl]benzamide N-[(1S)-1-benzyl-2-[[(2S)-2-(dim…

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) 3.67 10.62 -50.12 3 6 1 72 446.571 10 ↓
Mid Mid (pH 6-8) 3.67 8.08 -11.16 2 6 0 71 445.563 10 ↓

Parameters Provided:

ring.id = 118829
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 = 118829 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=118829&filter.purchasability=annotated

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