UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[(2,4,6-trimethylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine 4-[(2,4,6-trimethylphenyl)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) 3.94 8.79 -6.35 2 2 0 29 298.455 2 ↓

Analogs

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Popular Name: 4-[(2,5-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine 4-[(2,5-dimethylphenyl)methyl]-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) 3.56 8.3 -6.66 2 2 0 29 284.428 2 ↓

Analogs

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Popular Name: 4-[(2-chloro-6-fluoro-phenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine 4-[(2-chloro-6-fluoro-phenyl)met…

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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) 3.48 7.76 -5.97 2 2 0 29 308.809 2 ↓

Parameters Provided:

ring.id = 39157
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 = 39157 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=39157&filter.purchasability=annotated

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