UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

15937249
15937249
36985807
36985807
37114537
37114537

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Popular Name: (5S)-5-methyl-1-(2-phenoxyethyl)azepan-2-one (5S)-5-methyl-1-(2-phenoxyethyl)…

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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) 2.77 7.95 -7.99 0 3 0 30 247.338 4 ↓

Analogs

36985807
36985807
37114537
37114537
15937248
15937248

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Popular Name: (5R)-5-methyl-1-(2-phenoxyethyl)azepan-2-one (5R)-5-methyl-1-(2-phenoxyethyl)…

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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) 2.77 7.88 -7.49 0 3 0 30 247.338 4 ↓

Analogs

15937274
15937274
36985807
36985807
37114537
37114537

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Popular Name: (5S)-5-tert-butyl-1-(2-phenoxyethyl)azepan-2-one (5S)-5-tert-butyl-1-(2-phenoxyet…

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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) 4.09 9.36 -7.55 0 3 0 30 289.419 5 ↓

Analogs

36985807
36985807
37114537
37114537
15937273
15937273

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-tert-butyl-1-(2-phenoxyethyl)azepan-2-one (5R)-5-tert-butyl-1-(2-phenoxyet…

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) 4.09 9.29 -7.24 0 3 0 30 289.419 5 ↓

Analogs

19816540
19816540
15937248
15937248

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Popular Name: 1-[2-(3-aminophenoxy)ethyl]azepan-2-one 1-[2-(3-aminophenoxy)ethyl]azepa…

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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) 1.81 5.24 -8.88 2 4 0 56 248.326 4 ↓

Parameters Provided:

ring.id = 254812
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 = 254812 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=254812&filter.purchasability=annotated

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