UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

40519993
40519993
40520050
40520050
42920577
42920577
43009912
43009912
43073482
43073482

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Popular Name: 3-[(4-acetylpiperazin-1-yl)methyl]-5-(4-pyridyl)-1,3,4-oxadiazol-2-one 3-[(4-acetylpiperazin-1-yl)methy…

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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) -0.70 1.33 -15.95 0 8 0 84 303.322 3 ↓
Mid Mid (pH 6-8) -0.70 3.73 -52.55 1 8 1 86 304.33 3 ↓

Analogs

42920577
42920577
42966601
42966601
43009912
43009912
43011335
43011335
43073482
43073482

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4-methylpiperazin-1-yl)methyl]-5-(4-pyridyl)-1,3,4-oxadiazol-2-one 3-[(4-methylpiperazin-1-yl)methy…

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) -0.06 2.23 -40.98 1 7 1 69 276.32 3 ↓
Hi High (pH 8-9.5) -0.06 -0.12 -8.15 0 7 0 67 275.312 3 ↓

Parameters Provided:

ring.id = 13760
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 = 13760 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=13760&filter.purchasability=annotated

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