UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

21014945
21014945
21014947
21014947

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Popular Name: 5-[(3S)-3-methyl-3-piperidyl]-3-(2-pyridylmethyl)-1,2,4-oxadiazole 5-[(3S)-3-methyl-3-piperidyl]-3-…

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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) 1.26 3.73 -42.93 2 5 1 68 259.333 3 ↓
Lo Low (pH 4.5-6) 1.26 4.14 -81.5 3 5 2 70 260.341 3 ↓

Analogs

21014945
21014945
21014947
21014947

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3R)-3-methyl-3-piperidyl]-3-(2-pyridylmethyl)-1,2,4-oxadiazole 5-[(3R)-3-methyl-3-piperidyl]-3-…

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) 1.26 3.73 -42.47 2 5 1 68 259.333 3 ↓
Lo Low (pH 4.5-6) 1.26 4.14 -82.73 3 5 2 70 260.341 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3S)-3-ethyl-3-piperidyl]-3-(2-pyridylmethyl)-1,2,4-oxadiazole 5-[(3S)-3-ethyl-3-piperidyl]-3-(…

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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) 1.58 5.07 -42.99 2 5 1 68 273.36 4 ↓
Lo Low (pH 4.5-6) 1.58 5.48 -81.6 3 5 2 70 274.368 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3R)-3-ethyl-3-piperidyl]-3-(2-pyridylmethyl)-1,2,4-oxadiazole 5-[(3R)-3-ethyl-3-piperidyl]-3-(…

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) 1.58 5.06 -42.56 2 5 1 68 273.36 4 ↓
Lo Low (pH 4.5-6) 1.58 5.47 -83.01 3 5 2 70 274.368 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3S)-3-propyl-3-piperidyl]-3-(2-pyridylmethyl)-1,2,4-oxadiazole 5-[(3S)-3-propyl-3-piperidyl]-3-…

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) 2.14 5.84 -43.13 2 5 1 68 287.387 5 ↓
Lo Low (pH 4.5-6) 2.14 6.24 -81.84 3 5 2 70 288.395 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3R)-3-propyl-3-piperidyl]-3-(2-pyridylmethyl)-1,2,4-oxadiazole 5-[(3R)-3-propyl-3-piperidyl]-3-…

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) 2.14 5.83 -42.79 2 5 1 68 287.387 5 ↓
Lo Low (pH 4.5-6) 2.14 6.23 -83.55 3 5 2 70 288.395 5 ↓

Parameters Provided:

ring.id = 295939
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 = 295939 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=295939&filter.purchasability=annotated

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