UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R,3S,5S)-1-methyl-5-(methylaminomethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-ol (1R,3S,5S)-1-methyl-5-(methylami…

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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) 0.71 0.53 -37.72 3 3 1 46 184.259 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R,5S)-1-methyl-5-(methylaminomethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-ol (1R,3R,5S)-1-methyl-5-(methylami…

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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) 0.71 1.04 -34.04 3 3 1 46 184.259 2 ↓

Analogs

16921879
16921879

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S,5R)-1-(dimethylaminomethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-ol (1S,3S,5R)-1-(dimethylaminomethy…

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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) 0.51 2.27 -34.14 2 3 1 34 184.259 2 ↓

Parameters Provided:

ring.id = 137506
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 = 137506 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=137506&filter.purchasability=annotated

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