UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

43402116
43402116
43402118
43402118
43403518
43403518
43403520
43403520
42385886
42385886

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Popular Name: (3R)-N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[(3-tert-butyl-1,2,4-oxad…

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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) 1.06 2.3 -61.4 1 6 1 78 288.393 4 ↓
Hi High (pH 8-9.5) 1.06 0 -16.51 0 6 0 76 287.385 4 ↓

Analogs

43402116
43402116
43402118
43402118
43403518
43403518
43403520
43403520
42385886
42385886

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3S)-N-[(3-tert-butyl-1,2,4-oxad…

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) 1.06 2.32 -61.69 1 6 1 78 288.393 4 ↓
Hi High (pH 8-9.5) 1.06 -0.18 -17.46 0 6 0 76 287.385 4 ↓

Analogs

42436273
42436273

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-thiolan-3-amine (3R)-N-[[3-(2-methoxyethyl)-1,2,…

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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) -0.72 -1.81 -69.29 2 7 1 99 276.338 6 ↓
Mid Mid (pH 6-8) -0.72 -2.99 -16.65 1 7 0 94 275.33 6 ↓

Analogs

42436272
42436272

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-thiolan-3-amine (3S)-N-[[3-(2-methoxyethyl)-1,2,…

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) -0.72 -1.8 -69.89 2 7 1 99 276.338 6 ↓
Mid Mid (pH 6-8) -0.72 -2.95 -17.95 1 7 0 94 275.33 6 ↓

Parameters Provided:

ring.id = 498206
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 = 498206 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=498206&filter.purchasability=annotated

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