UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36155545
36155545
9118721
9118721
9118722
9118722

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Popular Name: methyl-(4-methylpiperazin-1-yl)sulfonyl-BLAHone methyl-(4-methylpiperazin-1-yl)s…

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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) 1.12 3.35 -10.05 0 6 0 61 367.496 2 ↓

Analogs

36155542
36155542
9118721
9118721
9118722
9118722

Draw Identity 99% 90% 80% 70%

Popular Name: methyl-(4-methylpiperazin-1-yl)sulfonyl-BLAHone methyl-(4-methylpiperazin-1-yl)s…

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) 1.12 3.33 -10.15 0 6 0 61 367.496 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl-pyrrolidin-1-ylsulfonyl-BLAHone methyl-pyrrolidin-1-ylsulfonyl-B…

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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) 1.63 5.23 -10.68 0 5 0 58 338.454 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl-pyrrolidin-1-ylsulfonyl-BLAHone methyl-pyrrolidin-1-ylsulfonyl-B…

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) 1.63 5.31 -10.87 0 5 0 58 338.454 2 ↓

Parameters Provided:

ring.id = 75416
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 = 75416 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=75416&filter.purchasability=annotated

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