UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(2S)-2-(1-piperidyl)propyl]pyrrolidin-2-imine 1-[(2S)-2-(1-piperidyl)propyl]py…

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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) 1.69 6.89 -88.97 3 3 2 33 211.353 3 ↓
Hi High (pH 8-9.5) 1.69 4.7 -28.39 2 3 1 32 210.345 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-(1-piperidyl)propyl]pyrrolidin-2-imine 1-[(2R)-2-(1-piperidyl)propyl]py…

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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) 1.69 7.15 -90.11 3 3 2 33 211.353 3 ↓
Hi High (pH 8-9.5) 1.69 5.42 -27.64 2 3 1 32 210.345 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(1-piperidyl)ethyl]pyrrolidin-2-imine 1-[2-(1-piperidyl)ethyl]pyrrolid…

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) 1.36 6.68 -91.37 3 3 2 33 197.326 3 ↓
Hi High (pH 8-9.5) 1.36 4.47 -28 2 3 1 32 196.318 3 ↓

Parameters Provided:

ring.id = 14504
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 = 14504 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=14504&filter.purchasability=annotated

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