UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-cycloheptyl-2-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]acetamide N-cycloheptyl-2-[[(1R,8R)-2,3,5,…

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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 5.82 -37.1 3 4 1 46 280.436 4 ↓
Hi High (pH 8-9.5) 2.65 4.28 -41.49 3 4 1 49 280.436 4 ↓
Hi High (pH 8-9.5) 2.65 3.35 -6.72 2 4 0 44 279.428 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cycloheptyl-2-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]acetamide N-cycloheptyl-2-[[(1S,8R)-2,3,5,…

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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 5.2 -36.39 3 4 1 46 280.436 4 ↓
Hi High (pH 8-9.5) 2.65 3.86 -42.23 3 4 1 49 280.436 4 ↓
Hi High (pH 8-9.5) 2.65 2.68 -7.78 2 4 0 44 279.428 4 ↓

Parameters Provided:

ring.id = 46411
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 = 46411 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=46411&filter.purchasability=annotated

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