UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-2-[(3R)-3-(1-piperidyl)pyrrolidin-1-yl]cyclohexanone (2R)-2-[(3R)-3-(1-piperidyl)pyrr…

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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) 1.97 9.28 -101.41 2 3 2 26 252.402 2 ↓
Hi High (pH 8-9.5) 1.97 4.69 -6.05 0 3 0 24 250.386 2 ↓
Hi High (pH 8-9.5) 1.97 7.11 -33.44 1 3 1 25 251.394 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]cyclohexanone (2R)-2-[(3S)-3-(1-piperidyl)pyrr…

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) 1.97 9.19 -107.66 2 3 2 26 252.402 2 ↓
Hi High (pH 8-9.5) 1.97 4.71 -5.4 0 3 0 24 250.386 2 ↓
Hi High (pH 8-9.5) 1.97 7.03 -32.75 1 3 1 25 251.394 2 ↓

Parameters Provided:

ring.id = 326622
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 = 326622 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=326622&filter.purchasability=annotated

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