UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-5-chloro-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-2,3-dihydrobenzofuran-2-carboxamide (2S)-5-chloro-N-[(3R)-2,5-dioxop…

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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) 1.09 2.12 -58.85 0 6 -1 82 321.74 3 ↓
Lo Low (pH 4.5-6) 0.90 4.67 -19.55 1 6 0 76 322.748 3 ↓
Lo Low (pH 4.5-6) 0.90 4.71 -18.39 1 6 0 76 322.748 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-5-chloro-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-2,3-dihydrobenzofuran-2-carboxamide (2R)-5-chloro-N-[(3R)-2,5-dioxop…

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) 1.09 2 -57.9 0 6 -1 82 321.74 3 ↓
Lo Low (pH 4.5-6) 0.90 4.55 -18.82 1 6 0 76 322.748 3 ↓
Lo Low (pH 4.5-6) 0.90 5.06 -15.91 1 6 0 76 322.748 3 ↓

Parameters Provided:

ring.id = 367382
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 = 367382 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=367382&filter.purchasability=annotated

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