UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12233055
12233055

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Popular Name: 2-(oxo-phenyl-BLAHyl)-N-(2-pyridylmethyl)acetamide 2-(oxo-phenyl-BLAHyl)-N-(2-pyrid…

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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) 1.25 -2.93 -14.01 1 8 0 95 418.482 5 ↓
Lo Low (pH 4.5-6) 1.25 -2.87 -46.17 2 8 1 96 419.49 5 ↓

Analogs

12233051
12233051

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Popular Name: 2-(oxo-phenyl-BLAHyl)-N-(2-pyridylmethyl)acetamide 2-(oxo-phenyl-BLAHyl)-N-(2-pyrid…

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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) 1.25 -2.93 -15.42 1 8 0 95 418.482 5 ↓
Lo Low (pH 4.5-6) 1.25 -2.87 -45 2 8 1 96 419.49 5 ↓

Analogs

12233395
12233395

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Popular Name: 2-[(4-fluorophenyl)-oxo-BLAHyl]-N-(2-pyridylmethyl)acetamide 2-[(4-fluorophenyl)-oxo-BLAHyl]-…

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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) 1.41 -2.19 -13.7 1 8 0 95 436.472 5 ↓
Lo Low (pH 4.5-6) 1.41 -2.13 -43.77 2 8 1 96 437.48 5 ↓

Analogs

12233391
12233391

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Popular Name: 2-[(4-fluorophenyl)-oxo-BLAHyl]-N-(2-pyridylmethyl)acetamide 2-[(4-fluorophenyl)-oxo-BLAHyl]-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.41 -2.19 -12.38 1 8 0 95 436.472 5 ↓
Lo Low (pH 4.5-6) 1.41 -2.14 -45 2 8 1 96 437.48 5 ↓

Parameters Provided:

ring.id = 97587
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 = 97587 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=97587&filter.purchasability=annotated

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