UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1S,6R)-4-(5-ethoxy-3-pyridyl)-4,9-diazabicyclo[4.2.1]nonane (1S,6R)-4-(5-ethoxy-3-pyridyl)-4…

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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) 1.84 3.17 -40.77 2 4 1 42 248.35 3 ↓
Hi High (pH 8-9.5) 1.84 1.98 -5.13 1 4 0 37 247.342 3 ↓
Lo Low (pH 4.5-6) 1.84 4.09 -87.58 3 4 2 43 249.358 3 ↓

Analogs

13703983
13703983

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Popular Name: (1S,6R)-4-[5-[(Z)-prop-1-enoxy]-3-pyridyl]-4,9-diazabicyclo[4.2.1]nonane (1S,6R)-4-[5-[(Z)-prop-1-enoxy]-…

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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) 2.02 4.17 -41.54 2 4 1 42 260.361 3 ↓
Hi High (pH 8-9.5) 2.02 2.98 -5.17 1 4 0 37 259.353 3 ↓
Lo Low (pH 4.5-6) 2.02 5.1 -90.47 3 4 2 43 261.369 3 ↓

Parameters Provided:

ring.id = 191180
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 = 191180 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=191180&filter.purchasability=annotated

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