UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 6-[[(3R)-3-hydroxy-1-[(3-methoxyphenyl)methyl]-2-oxo-3-piperidyl]methyl]-2-methyl-5,7-dihydro-3H-pyr 6-[[(3R)-3-hydroxy-1-[(3-methoxy…

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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) -0.02 3.72 -22.29 2 8 0 99 398.463 5 ↓
Mid Mid (pH 6-8) -0.02 4.39 -67.57 3 8 1 100 399.471 5 ↓
Mid Mid (pH 6-8) 0.44 3.38 -49.53 2 8 0 103 398.463 5 ↓

Analogs

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Popular Name: 6-[[(3S)-3-hydroxy-1-[(3-methoxyphenyl)methyl]-2-oxo-3-piperidyl]methyl]-2-methyl-5,7-dihydro-3H-pyr 6-[[(3S)-3-hydroxy-1-[(3-methoxy…

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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) -0.02 2.87 -21.22 2 8 0 99 398.463 5 ↓
Mid Mid (pH 6-8) 0.44 3.13 -52.63 2 8 0 103 398.463 5 ↓
Mid Mid (pH 6-8) -0.02 3.94 -58.85 3 8 1 100 399.471 5 ↓

Parameters Provided:

ring.id = 585471
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 = 585471 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=585471&filter.purchasability=annotated

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