UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12040410
12040410
34947253
34947253
34947255
34947255

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Popular Name: (5S)-1-benzyl-5-(methyl-(1-naphthylmethyl)amino)azepan-2-one (5S)-1-benzyl-5-(methyl-(1-napht…

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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) 4.31 2 -50.73 1 3 1 25 373.52 5 ↓

Analogs

34947253
34947253
34947255
34947255
12040407
12040407

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-1-benzyl-5-(methyl-(1-naphthylmethyl)amino)azepan-2-one (5R)-1-benzyl-5-(methyl-(1-napht…

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) 4.31 2.13 -51.76 1 3 1 25 373.52 5 ↓

Parameters Provided:

ring.id = 85880
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 = 85880 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=85880&filter.purchasability=annotated

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