UCSF
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Analogs

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Popular Name: N-(4-tert-butylthiazol-2-yl)-3-methyl-5-oxo-thiazolo[3,2-a]pyrimidine-6-carboxamide N-(4-tert-butylthiazol-2-yl)-3-m…

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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) 2.66 7.17 -14.57 1 6 0 76 348.453 3 ↓
Mid Mid (pH 6-8) 3.59 7.05 -40.71 2 6 1 81 349.461 2 ↓

Analogs

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Popular Name: N-(4,5-dimethylthiazol-2-yl)-3-methyl-5-oxo-thiazolo[3,2-a]pyrimidine-6-carboxamide N-(4,5-dimethylthiazol-2-yl)-3-m…

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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) 1.16 6.19 -18.2 1 6 0 76 320.399 2 ↓
Mid Mid (pH 6-8) 2.09 6.31 -41.66 2 6 1 81 321.407 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-N-(5-methylthiazol-2-yl)-5-oxo-thiazolo[3,2-a]pyrimidine-6-carboxamide 3-methyl-N-(5-methylthiazol-2-yl…

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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) 0.94 5.69 -17.56 1 6 0 76 306.372 2 ↓
Mid Mid (pH 6-8) 1.87 5.75 -41.65 2 6 1 81 307.38 1 ↓

Parameters Provided:

ring.id = 583278
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 = 583278 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=583278&filter.purchasability=annotated

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