UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-azetidin-3-amine N-[(3R)-1,1-dioxothiolan-3-yl]-N…

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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) -0.50 -2.01 -52.76 2 4 1 54 205.303 2 ↓
Mid Mid (pH 6-8) -0.50 -3.69 -10.73 1 4 0 49 204.295 2 ↓
Lo Low (pH 4.5-6) -0.50 0.21 -135.49 3 4 2 55 206.311 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-azetidin-3-amine N-[(3S)-1,1-dioxothiolan-3-yl]-N…

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) -0.50 -1.97 -53.75 2 4 1 54 205.303 2 ↓
Mid Mid (pH 6-8) -0.50 -3.65 -10.88 1 4 0 49 204.295 2 ↓
Lo Low (pH 4.5-6) -0.50 0.25 -138.03 3 4 2 55 206.311 2 ↓

Parameters Provided:

ring.id = 370888
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 = 370888 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=370888&filter.purchasability=annotated

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