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Popular Name: 4-[(3-methyl-5-oxo-thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-2-(p-tolyl)-6H-pyrazolo[5,1-f][1,3, 4-[(3-methyl-5-oxo-thiazolo[3,2-…

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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) 3.70 10.98 -17.44 1 8 0 97 436.522 4 ↓
Mid Mid (pH 6-8) 3.70 11.38 -50.37 2 8 1 99 437.53 4 ↓

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Popular Name: 2-(2-chlorophenyl)-4-[(3-methyl-5-oxo-thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-6H-pyrazolo[1,5- 2-(2-chlorophenyl)-4-[(3-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) 3.88 11.25 -19.39 1 8 0 97 456.94 4 ↓
Mid Mid (pH 6-8) 3.88 11.65 -53 2 8 1 99 457.948 4 ↓
Mid Mid (pH 6-8) 4.34 9.01 -45.67 2 8 1 99 457.948 4 ↓

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Popular Name: 2-(2-fluorophenyl)-4-[(5-oxothiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]t 2-(2-fluorophenyl)-4-[(5-oxothia…

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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) 3.14 9.96 -21.79 1 8 0 97 426.458 4 ↓
Mid Mid (pH 6-8) 3.14 10.37 -56.07 2 8 1 99 427.466 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-fluorophenyl)-4-[(3-methyl-5-oxo-thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-6H-pyrazolo[1,5- 2-(2-fluorophenyl)-4-[(3-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) 3.37 10.56 -20.74 1 8 0 97 440.485 4 ↓
Mid Mid (pH 6-8) 3.37 10.96 -54.81 2 8 1 99 441.493 4 ↓

Parameters Provided:

ring.id = 90107
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 = 90107 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=90107&filter.purchasability=annotated

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