UCSF
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Analogs

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Popular Name: (1R,6S)-9-[4-(3-hydroxy-3-methyl-but-1-ynyl)benzoyl]-4,9-diazabicyclo[4.2.1]nonan-3-one (1R,6S)-9-[4-(3-hydroxy-3-methyl…

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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) 2.12 4.75 -14.76 2 5 0 70 326.396 1 ↓

Analogs

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Popular Name: N-[5-chloro-2-[(1R,6S)-4-methyl-3-oxo-4,9-diazabicyclo[4.2.1]nonane-9-carbonyl]phenyl]propanamide N-[5-chloro-2-[(1R,6S)-4-methyl-…

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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) 2.65 7.34 -13.13 1 6 0 70 363.845 3 ↓

Analogs

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Popular Name: (1R,6S)-9-(2,3-difluoro-6-methoxy-benzoyl)-4,9-diazabicyclo[4.2.1]nonan-3-one (1R,6S)-9-(2,3-difluoro-6-methox…

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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) 1.98 4.38 -14.38 1 5 0 59 310.3 2 ↓

Parameters Provided:

ring.id = 400503
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 = 400503 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=400503&filter.purchasability=annotated

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