UCSF
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Analogs

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Popular Name: 3-[2-(3-chlorophenoxy)ethyl]-1,1-dioxo-2H-benzo[e]thiadiazin-4-one 3-[2-(3-chlorophenoxy)ethyl]-1,1…

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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) 2.57 5.13 -15.86 1 6 0 76 352.799 4 ↓
Hi High (pH 8-9.5) 2.57 4.31 -46.42 0 6 -1 78 351.791 4 ↓

Analogs

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Popular Name: 3-[2-(2-methylphenoxy)ethyl]-1,1-dioxo-2H-benzo[e]thiadiazin-4-one 3-[2-(2-methylphenoxy)ethyl]-1,1…

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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) 2.31 5.29 -14.6 1 6 0 76 332.381 4 ↓
Hi High (pH 8-9.5) 2.31 4.55 -46.89 0 6 -1 78 331.373 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,1-dioxo-3-(2-phenoxyethyl)-2H-benzo[e]thiadiazin-4-one 1,1-dioxo-3-(2-phenoxyethyl)-2H-…

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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) 1.91 4.62 -15.29 1 6 0 76 318.354 4 ↓
Hi High (pH 8-9.5) 1.91 3.79 -47.25 0 6 -1 78 317.346 4 ↓

Parameters Provided:

ring.id = 201407
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 = 201407 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=201407&filter.purchasability=annotated

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