UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

33752977
33752977
33752978
33752978
33752979
33752979
33752980
33752980
33771517
33771517

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Popular Name: (5S)-5-(4-allyloxyphenyl)-1-(3-dimethylaminopropyl)-3-hydroxy-4-(pyridine-4-carbonyl)-5H-pyrrol-2-on (5S)-5-(4-allyloxyphenyl)-1-(3-d…

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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) 2.09 9.78 -74.88 1 7 0 87 421.497 10 ↓
Lo Low (pH 4.5-6) 2.09 8.95 -54.17 2 7 1 84 422.505 10 ↓

Analogs

33752977
33752977
33752978
33752978
33752979
33752979
33752980
33752980
33771517
33771517

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-(4-allyloxyphenyl)-1-(3-dimethylaminopropyl)-3-hydroxy-4-(pyridine-4-carbonyl)-5H-pyrrol-2-on (5R)-5-(4-allyloxyphenyl)-1-(3-d…

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) 2.09 9.34 -70.11 1 7 0 87 421.497 10 ↓
Lo Low (pH 4.5-6) 2.09 8.52 -48.78 2 7 1 84 422.505 10 ↓

Parameters Provided:

ring.id = 71829
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 = 71829 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=71829&filter.purchasability=annotated

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