UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-N-[2-(2-thienyl)ethyl]isothiazol-3-amine 5-(3,4-dimethylphenyl)-4-methyl-…

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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) 4.18 7.45 -25.16 1 4 0 59 360.504 5 ↓

Analogs

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Popular Name: 5-(4-chlorophenyl)-4-methyl-1,1-dioxo-N-[2-(2-thienyl)ethyl]isothiazol-3-amine 5-(4-chlorophenyl)-4-methyl-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) 4.03 6.52 -24.77 1 4 0 59 366.895 5 ↓

Analogs

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Popular Name: 4-methyl-1,1-dioxo-5-phenyl-N-[2-(2-thienyl)ethyl]isothiazol-3-amine 4-methyl-1,1-dioxo-5-phenyl-N-[2…

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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) 3.35 6 -25.49 1 4 0 59 332.45 5 ↓

Parameters Provided:

ring.id = 82680
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 = 82680 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=82680&filter.purchasability=annotated

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