UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R,5S)-N-[(1S)-2-(4-fluorophenyl)-1-methyl-ethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine (1R,5S)-N-[(1S)-2-(4-fluoropheny…

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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) 3.19 9.42 -102.54 3 2 2 21 278.415 4 ↓
Mid Mid (pH 6-8) 3.19 8.45 -31.63 2 2 1 16 277.407 4 ↓
Mid Mid (pH 6-8) 3.19 7.06 -41.62 2 2 1 20 277.407 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,5S)-N-[(1R)-2-(4-fluorophenyl)-1-methyl-ethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine (1R,5S)-N-[(1R)-2-(4-fluoropheny…

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) 3.19 9.4 -102.6 3 2 2 21 278.415 4 ↓
Mid Mid (pH 6-8) 3.19 7.05 -41.66 2 2 1 20 277.407 4 ↓
Mid Mid (pH 6-8) 3.19 8.55 -31.36 2 2 1 16 277.407 4 ↓

Parameters Provided:

ring.id = 18207
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 = 18207 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=18207&filter.purchasability=annotated

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