UCSF
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Popular Name: (1S,2R)-2-[[(3S)-1-methylpyrrolidin-3-yl]amino]cyclopentanecarbonitrile (1S,2R)-2-[[(3S)-1-methylpyrroli…

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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) 1.30 4.95 -35.1 2 3 1 40 194.302 2 ↓
Hi High (pH 8-9.5) 1.30 2.42 -5.59 1 3 0 39 193.294 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(3R)-1-methylpyrrolidin-3-yl]amino]cyclopentanecarbonitrile (1S,2R)-2-[[(3R)-1-methylpyrroli…

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) 1.30 5.08 -35.68 2 3 1 40 194.302 2 ↓
Hi High (pH 8-9.5) 1.30 2.41 -5.48 1 3 0 39 193.294 2 ↓

Parameters Provided:

ring.id = 156227
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 = 156227 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=156227&filter.purchasability=annotated

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