UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 6-(4-propylpiperazin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one 6-(4-propylpiperazin-1-yl)sulfon…

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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) 1.42 2.54 -10.53 1 6 0 70 355.485 4 ↓

Analogs

15677243
15677243

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Popular Name: 6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one 6-(4-ethylpiperazin-1-yl)sulfony…

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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) 0.92 1.79 -10.65 1 6 0 70 341.458 3 ↓
Mid Mid (pH 6-8) 0.92 4.03 -49.07 2 6 1 71 342.466 3 ↓

Analogs

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Popular Name: (2S)-2-methyl-6-(4-propylpiperazin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one (2S)-2-methyl-6-(4-propylpiperaz…

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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) 1.78 3.2 -10.24 1 6 0 70 369.512 4 ↓
Mid Mid (pH 6-8) 1.78 5.43 -50.1 2 6 1 71 370.52 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-methyl-6-(4-propylpiperazin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one (2R)-2-methyl-6-(4-propylpiperaz…

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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) 1.78 3.25 -9.82 1 6 0 70 369.512 4 ↓
Mid Mid (pH 6-8) 1.78 5.49 -49.3 2 6 1 71 370.52 4 ↓

Parameters Provided:

ring.id = 66847
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 = 66847 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=66847&filter.purchasability=annotated

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