UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

42436244
42436244
42436245
42436245
42436246
42436246

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-methoxyethyl)-5-[(2S,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole 3-(2-methoxyethyl)-5-[(2S,4S)-4-…

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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) 0.05 -0.55 -45.4 2 6 1 74 228.272 5 ↓
Hi High (pH 8-9.5) 0.05 -1.81 -8.93 1 6 0 69 227.264 5 ↓

Analogs

42436245
42436245
42436246
42436246
42436243
42436243

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-methoxyethyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole 3-(2-methoxyethyl)-5-[(2R,4S)-4-…

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) 0.05 -0.52 -43.02 2 6 1 74 228.272 5 ↓
Hi High (pH 8-9.5) 0.05 -1.91 -5.67 1 6 0 69 227.264 5 ↓

Analogs

42436246
42436246
42436243
42436243
42436244
42436244

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-methoxyethyl)-5-[(2S,4R)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole 3-(2-methoxyethyl)-5-[(2S,4R)-4-…

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) 0.05 -0.52 -43.87 2 6 1 74 228.272 5 ↓
Hi High (pH 8-9.5) 0.05 -1.84 -6.59 1 6 0 69 227.264 5 ↓

Analogs

42436243
42436243
42436244
42436244
42436245
42436245

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-methoxyethyl)-5-[(2R,4R)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole 3-(2-methoxyethyl)-5-[(2R,4R)-4-…

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) 0.05 -0.46 -44.24 2 6 1 74 228.272 5 ↓
Hi High (pH 8-9.5) 0.05 -1.82 -6.08 1 6 0 69 227.264 5 ↓

Parameters Provided:

ring.id = 368444
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 = 368444 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=368444&filter.purchasability=annotated

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