UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-cyclohexylidene-N-[(2R)-2-(dimethylamino)-2-(3-thienyl)ethyl]acetamide 2-cyclohexylidene-N-[(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) 2.99 8.25 -39.38 2 3 1 34 293.456 5 ↓
Hi High (pH 8-9.5) 2.99 5.83 -5.95 1 3 0 32 292.448 5 ↓

Analogs

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Popular Name: 2-cyclohexylidene-N-[(2S)-2-(dimethylamino)-2-(3-thienyl)ethyl]acetamide 2-cyclohexylidene-N-[(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) 2.99 8.28 -39.84 2 3 1 34 293.456 5 ↓
Hi High (pH 8-9.5) 2.99 5.89 -5.52 1 3 0 32 292.448 5 ↓

Analogs

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Popular Name: 2-cyclohexylidene-N-[(1S)-1-methyl-2-(3-thienyl)ethyl]acetamide 2-cyclohexylidene-N-[(1S)-1-meth…

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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) 3.52 8.15 -7.62 1 2 0 29 263.406 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-cyclohexylidene-N-[(1R)-1-methyl-2-(3-thienyl)ethyl]acetamide 2-cyclohexylidene-N-[(1R)-1-meth…

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) 3.52 8.16 -7.72 1 2 0 29 263.406 4 ↓

Parameters Provided:

ring.id = 540799
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 = 540799 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=540799&filter.purchasability=annotated

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