UCSF
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Analogs

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Popular Name: (8-methyl-5-oxo-2,6-diazabicyclo[4.4.0]deca-1,3,7,9-tetraen-3-yl)methyl (8-methyl-5-oxo-2,6-diazabicyclo…

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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) 4.02 10.1 -13.87 0 5 0 61 391.196 4 ↓
Mid Mid (pH 6-8) 4.02 10.56 -38.86 1 5 1 62 392.204 4 ↓

Analogs

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Popular Name: (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (4-oxopyrido[1,2-a]pyrimidin-2-y…

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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) 1.70 3.38 -22.57 2 10 0 130 446.485 9 ↓

Analogs

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Popular Name: (7-methyl-4-oxo-pyrido[1,2-a]pyrimidin-2-yl)methyl (7-methyl-4-oxo-pyrido[1,2-a]pyr…

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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) 3.55 10.8 -19.16 0 10 0 125 413.386 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (4-oxopyrido[1,2-a]pyrimidin-2-y…

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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) 2.68 6.7 -19.43 1 7 0 90 326.308 5 ↓
Hi High (pH 8-9.5) 2.68 7.78 -63.62 0 7 -1 93 325.3 5 ↓
Mid Mid (pH 6-8) 2.68 7.16 -41.99 2 7 1 91 327.316 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (4-oxopyrido[1,2-a]pyrimidin-2-y…

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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) 3.15 7.38 -14.63 2 6 0 87 329.743 4 ↓

Parameters Provided:

ring.id = 5531
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 = 5531 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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