UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[4-[[5-(2-chlorophenyl)-2-thioxo-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-propyl-acetamide 2-[4-[[5-(2-chlorophenyl)-2-thio…

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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) 2.69 5.81 -39.28 2 7 1 68 410.951 7 ↓
Hi High (pH 8-9.5) 2.69 2.69 -16.43 1 7 0 67 409.943 7 ↓

Analogs

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Popular Name: 2-[4-[[5-(3-bromophenyl)-2-thioxo-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-propyl-acetamide 2-[4-[[5-(3-bromophenyl)-2-thiox…

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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) 2.85 5.48 -43.56 2 7 1 68 455.402 7 ↓
Hi High (pH 8-9.5) 2.85 2.78 -14.03 1 7 0 67 454.394 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[5-(4-bromophenyl)-2-thioxo-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-propyl-acetamide 2-[4-[[5-(4-bromophenyl)-2-thiox…

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) 2.87 5.48 -42.68 2 7 1 68 455.402 7 ↓
Hi High (pH 8-9.5) 2.87 2.79 -13.48 1 7 0 67 454.394 7 ↓

Parameters Provided:

ring.id = 96221
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 = 96221 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=96221&filter.purchasability=annotated

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