UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[4-[[(5R)-7-(2-methoxyethyl)-3,7-diazaspiro[4.5]decan-3-yl]methyl]-2-thienyl]ethanone 1-[4-[[(5R)-7-(2-methoxyethyl)-3…

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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) 2.09 7.58 -41.64 1 4 1 34 337.509 6 ↓
Hi High (pH 8-9.5) 2.09 5.06 -8.49 0 4 0 33 336.501 6 ↓
Mid Mid (pH 6-8) 2.09 7.2 -38.14 1 4 1 34 337.509 6 ↓

Analogs

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Popular Name: 1-[4-[[(5S)-7-(2-methoxyethyl)-3,7-diazaspiro[4.5]decan-3-yl]methyl]-2-thienyl]ethanone 1-[4-[[(5S)-7-(2-methoxyethyl)-3…

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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) 2.09 7.61 -42.63 1 4 1 34 337.509 6 ↓
Hi High (pH 8-9.5) 2.09 5.1 -8.3 0 4 0 33 336.501 6 ↓
Mid Mid (pH 6-8) 2.09 7.22 -38.06 1 4 1 34 337.509 6 ↓

Parameters Provided:

ring.id = 594214
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 = 594214 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=594214&filter.purchasability=annotated

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