UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11817398
11817398
4490265
4490265

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Popular Name: (2,5-dimethyl-3-furyl)-[(3S)-3-(1-isobutyl-4-piperidyl)pyrrolidin-1-yl]methanone (2,5-dimethyl-3-furyl)-[(3S)-3-(…

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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) 2.72 2.28 -42.42 1 4 1 38 333.496 4 ↓

Analogs

4490265
4490265
11817397
11817397

Draw Identity 99% 90% 80% 70%

Popular Name: (2,5-dimethyl-3-furyl)-[(3R)-3-(1-isobutyl-4-piperidyl)pyrrolidin-1-yl]methanone (2,5-dimethyl-3-furyl)-[(3R)-3-(…

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) 2.72 2.21 -42.45 1 4 1 38 333.496 4 ↓

Parameters Provided:

ring.id = 50225
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 = 50225 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=50225&filter.purchasability=annotated

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