UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44686107
44686107
44686109
44686109
45651660
45651660
45651663
45651663

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-(2-pyridyl)piperidin-4-amine N-[[(2R)-1-ethylpyrrolidin-2-yl]…

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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) 2.11 7.98 -86.19 3 4 2 37 290.455 5 ↓
Hi High (pH 8-9.5) 2.11 8.37 -32.29 2 4 1 33 289.447 5 ↓
Mid Mid (pH 6-8) 2.11 9.46 -119.73 3 4 2 37 290.455 5 ↓

Analogs

44686107
44686107
44686109
44686109
45651660
45651660
45651663
45651663

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-(2-pyridyl)piperidin-4-amine N-[[(2S)-1-ethylpyrrolidin-2-yl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.11 6.82 -91.82 3 4 2 37 290.455 5 ↓
Hi High (pH 8-9.5) 2.11 7.68 -36.07 2 4 1 33 289.447 5 ↓
Mid Mid (pH 6-8) 2.11 8.81 -118.01 3 4 2 37 290.455 5 ↓

Parameters Provided:

ring.id = 548152
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 = 548152 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=548152&filter.purchasability=annotated

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