UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-2-(azepan-1-yl)-6-bromo-tetralin-2-carboxylic (2R)-2-(azepan-1-yl)-6-bromo-tet…

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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) 2.18 10.92 -29.83 1 3 0 45 352.272 2 ↓

Analogs

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Popular Name: (2S)-2-(azepan-1-yl)-6-bromo-tetralin-2-carboxylic (2S)-2-(azepan-1-yl)-6-bromo-tet…

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) 2.18 11.15 -25.78 1 3 0 45 352.272 2 ↓

Analogs

1718081
1718081
4962654
4962654

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Popular Name: (2R)-2-(azepan-1-yl)tetralin-2-carboxylic (2R)-2-(azepan-1-yl)tetralin-2-c…

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) 1.39 10.33 -30.38 1 3 0 45 273.376 2 ↓

Analogs

1718081
1718081
4962654
4962654

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(azepan-1-yl)tetralin-2-carboxylic (2S)-2-(azepan-1-yl)tetralin-2-c…

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) 1.39 10.53 -26.17 1 3 0 45 273.376 2 ↓

Parameters Provided:

ring.id = 264811
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 = 264811 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=264811&filter.purchasability=annotated

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