UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-fluoro-7-piperazin-1-yl-3H-1,3-benzoxazol-2-one 5-fluoro-7-piperazin-1-yl-3H-1,3…

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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) 0.64 2.41 -47.08 3 5 1 66 238.242 1 ↓
Hi High (pH 8-9.5) 1.10 -0.22 -70.54 2 5 0 69 237.234 1 ↓
Hi High (pH 8-9.5) 0.64 1.11 -7.33 2 5 0 61 237.234 1 ↓

Analogs

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Popular Name: 5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one 5-fluoro-3-methyl-7-piperazin-1-…

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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) 0.71 4.85 -47.59 2 5 1 55 252.269 1 ↓
Hi High (pH 8-9.5) 0.71 3.55 -8.15 1 5 0 50 251.261 1 ↓

Analogs

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Popular Name: 5-chloro-7-piperazin-1-yl-3H-1,3-benzoxazol-2-one 5-chloro-7-piperazin-1-yl-3H-1,3…

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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) 1.16 2.85 -46.76 3 5 1 66 254.697 1 ↓
Hi High (pH 8-9.5) 1.61 -1.09 -44.35 1 5 -1 64 252.681 1 ↓
Hi High (pH 8-9.5) 1.61 0.22 -70.45 2 5 0 69 253.689 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one 5-chloro-3-methyl-7-piperazin-1-…

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) 1.23 5.3 -47.27 2 5 1 55 268.724 1 ↓
Hi High (pH 8-9.5) 1.23 4 -8.05 1 5 0 50 267.716 1 ↓

Parameters Provided:

ring.id = 124322
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 = 124322 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=124322&filter.purchasability=annotated

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