UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(2-methoxyphenyl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-N-propyl-acetamide 2-(2-methoxyphenyl)-N-[(4-oxo-3H…

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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) 2.67 -0.55 -18.5 1 6 0 75 371.462 7 ↓

Analogs

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Popular Name: (2S)-2-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]a (2S)-2-(dimethylamino)-2-(4-fluo…

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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) 1.75 6.12 -18.29 1 6 0 69 374.441 5 ↓
Hi High (pH 8-9.5) 2.21 3.35 -59.91 0 6 -1 72 373.433 5 ↓
Lo Low (pH 4.5-6) 1.75 8.26 -52.01 2 6 1 70 375.449 5 ↓

Analogs

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Popular Name: (2R)-2-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]a (2R)-2-(dimethylamino)-2-(4-fluo…

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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) 1.75 6.13 -17.96 1 6 0 69 374.441 5 ↓
Hi High (pH 8-9.5) 2.21 3.36 -62.07 0 6 -1 72 373.433 5 ↓
Lo Low (pH 4.5-6) 1.75 8.31 -51.43 2 6 1 70 375.449 5 ↓

Parameters Provided:

ring.id = 95191
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 = 95191 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=95191&filter.purchasability=annotated

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