UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-(2-methoxy-5-methyl-phenyl)methanone [(1R,5S)-3-amino-8-azabicyclo[3.…

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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) 1.53 5.55 -61.46 3 4 1 57 275.372 2 ↓

Analogs

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Popular Name: [(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-(5-fluoro-2-methyl-phenyl)methanone [(1R,5S)-3-amino-8-azabicyclo[3.…

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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) 1.09 5.26 -53.34 3 3 1 48 263.336 1 ↓

Analogs

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Popular Name: [(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-(3,4,5-trifluorophenyl)methanone [(1R,5S)-3-amino-8-azabicyclo[3.…

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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) 0.89 4.71 -58.7 3 3 1 48 285.289 1 ↓

Analogs

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Popular Name: [(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[4-(2-methylallyloxy)phenyl]methanone [(1R,5S)-3-hydroxy-8-azabicyclo[…

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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) 2.29 5.61 -11.01 1 4 0 50 301.386 4 ↓

Analogs

37861921
37861921
37861922
37861922
37861949
37861949
37861950
37861950
37861969
37861969

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Popular Name: [(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(2,3,5,6-tetramethylphenyl)methanone [(1R,5S)-3-hydroxy-8-azabicyclo[…

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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) 2.62 7.23 -10.57 1 3 0 41 287.403 1 ↓

Parameters Provided:

ring.id = 37617
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 = 37617 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=37617&filter.purchasability=annotated

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