UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-2-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one (2R)-2-methyl-2-[4-[2-(trifluoro…

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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) 3.58 9.3 -14.24 1 5 0 53 435.471 3 ↓

Analogs

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Popular Name: (2S)-2-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one (2S)-2-methyl-2-[4-[2-(trifluoro…

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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) 3.58 10.93 -15.59 1 5 0 53 435.471 3 ↓

Analogs

4420994
4420994

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Popular Name: (2R)-2-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one (2R)-2-[4-(3-chlorophenyl)pipera…

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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) 3.39 8.25 -12.62 1 5 0 53 401.919 2 ↓

Analogs

4420994
4420994

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one (2S)-2-[4-(3-chlorophenyl)pipera…

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) 3.39 9.87 -15.4 1 5 0 53 401.919 2 ↓

Parameters Provided:

ring.id = 559603
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 = 559603 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=559603&filter.purchasability=annotated

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