UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]ethanone 2-[[(3R)-1,1-dioxothiolan-3-yl]-…

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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) -0.66 0.27 -57.58 2 7 1 82 348.489 6 ↓
Hi High (pH 8-9.5) -0.66 -2.15 -18.88 1 7 0 81 347.481 6 ↓
Lo Low (pH 4.5-6) -0.66 2.49 -118.06 3 7 2 84 349.497 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]ethanone 2-[[(3R)-1,1-dioxothiolan-3-yl]-…

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) -0.66 0.22 -58.48 2 7 1 82 348.489 6 ↓
Hi High (pH 8-9.5) -0.66 -2.2 -19.83 1 7 0 81 347.481 6 ↓
Lo Low (pH 4.5-6) -0.66 2.48 -119.75 3 7 2 84 349.497 6 ↓

Parameters Provided:

ring.id = 494283
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 = 494283 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=494283&filter.purchasability=annotated

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