UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

15935871
15935871

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Popular Name: (4R)-4-methyl-2-oxo-N-[2-oxo-2-(p-tolylmethylamino)ethyl]-N-phenyl-3H-pyrido[2,1-b]pyrimidine-4-carb (4R)-4-methyl-2-oxo-N-[2-oxo-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) 3.43 9.81 -33.47 1 7 0 84 442.519 6 ↓
Lo Low (pH 4.5-6) 3.43 10.91 -49.07 2 7 1 85 443.527 6 ↓

Analogs

15935870
15935870

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Popular Name: (4S)-4-methyl-2-oxo-N-[2-oxo-2-(p-tolylmethylamino)ethyl]-N-phenyl-3H-pyrido[2,1-b]pyrimidine-4-carb (4S)-4-methyl-2-oxo-N-[2-oxo-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) 3.43 9.66 -26.5 1 7 0 84 442.519 6 ↓
Lo Low (pH 4.5-6) 3.43 10.75 -44.81 2 7 1 85 443.527 6 ↓

Analogs

15935883
15935883

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Popular Name: (4R)-N-(4-fluorophenyl)-4-methyl-2-oxo-N-[2-oxo-2-(p-tolylmethylamino)ethyl]-3H-pyrido[2,1-b]pyrimid (4R)-N-(4-fluorophenyl)-4-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) 3.59 9.88 -33.02 1 7 0 84 460.509 6 ↓
Lo Low (pH 4.5-6) 3.59 10.98 -50.95 2 7 1 85 461.517 6 ↓

Analogs

15935882
15935882

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Popular Name: (4S)-N-(4-fluorophenyl)-4-methyl-2-oxo-N-[2-oxo-2-(p-tolylmethylamino)ethyl]-3H-pyrido[2,1-b]pyrimid (4S)-N-(4-fluorophenyl)-4-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) 3.59 9.72 -26.65 1 7 0 84 460.509 6 ↓
Lo Low (pH 4.5-6) 3.59 10.82 -47.03 2 7 1 85 461.517 6 ↓

Analogs

15936020
15936020

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Popular Name: (4R)-N-(2-fluorophenyl)-4-methyl-2-oxo-N-[2-oxo-2-(p-tolylmethylamino)ethyl]-3H-pyrido[2,1-b]pyrimid (4R)-N-(2-fluorophenyl)-4-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) 3.54 9.49 -28.98 1 7 0 84 460.509 6 ↓
Lo Low (pH 4.5-6) 3.54 10.59 -37.12 2 7 1 85 461.517 6 ↓

Analogs

15936019
15936019

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Popular Name: (4S)-N-(2-fluorophenyl)-4-methyl-2-oxo-N-[2-oxo-2-(p-tolylmethylamino)ethyl]-3H-pyrido[2,1-b]pyrimid (4S)-N-(2-fluorophenyl)-4-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) 3.54 9.46 -30.91 1 7 0 84 460.509 6 ↓
Lo Low (pH 4.5-6) 3.54 10.55 -39 2 7 1 85 461.517 6 ↓

Parameters Provided:

ring.id = 254293
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 = 254293 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=254293&filter.purchasability=annotated

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