UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

70305378
70305378
40768962
40768962

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Popular Name: (1R,5S)-N-(cyclopentylmethyl)-7-isopropyl-7-azabicyclo[3.3.1]nonan-9-amine (1R,5S)-N-(cyclopentylmethyl)-7-…

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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) 4.08 10.03 -24.54 3 2 0 21 266.473 4 ↓

Analogs

40768962
40768962
40769145
40769145

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-N-[(1S)-1-cyclopentylethyl]-7-isopropyl-7-azabicyclo[3.3.1]nonan-9-amine (1R,5S)-N-[(1S)-1-cyclopentyleth…

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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) 4.41 10.17 -33.89 2 2 1 20 279.492 4 ↓
Mid Mid (pH 6-8) 4.41 10.39 -21.36 3 2 0 21 280.5 4 ↓

Parameters Provided:

ring.id = 517538
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 = 517538 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=517538&filter.purchasability=annotated

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