UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36636000
36636000

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Popular Name: (3R)-7-bromo-3-methyl-1-oxo-N-thiazol-2-yl-isochromane-3-carboxamide (3R)-7-bromo-3-methyl-1-oxo-N-th…

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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) 2.84 7.1 -11.68 1 5 0 68 367.224 2 ↓

Analogs

36635999
36635999

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Popular Name: (3S)-7-bromo-3-methyl-1-oxo-N-thiazol-2-yl-isochromane-3-carboxamide (3S)-7-bromo-3-methyl-1-oxo-N-th…

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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) 2.84 7.22 -13.73 1 5 0 68 367.224 2 ↓

Analogs

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Popular Name: 3-methyl-1-oxo-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isochromene-3-carboxamide 3-methyl-1-oxo-N-(1,3-thiazol-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) 2.05 6.6 -13.85 1 5 0 68 288.328 2 ↓

Analogs

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Popular Name: 3-methyl-1-oxo-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isochromene-3-carboxamide 3-methyl-1-oxo-N-(1,3-thiazol-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) 2.05 6.48 -12.03 1 5 0 68 288.328 2 ↓

Analogs

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Popular Name: (3S)-N-methyl-N-(4-methylthiazol-2-yl)-1-oxo-isochromane-3-carboxamide (3S)-N-methyl-N-(4-methylthiazol…

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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) 2.07 8.49 -16.85 0 5 0 60 302.355 2 ↓

Analogs

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Popular Name: (3R)-N-methyl-N-(4-methylthiazol-2-yl)-1-oxo-isochromane-3-carboxamide (3R)-N-methyl-N-(4-methylthiazol…

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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) 2.07 8.49 -17.29 0 5 0 60 302.355 2 ↓

Parameters Provided:

ring.id = 101647
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 = 101647 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=101647&filter.purchasability=annotated

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