UCSF
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Analogs

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Popular Name: (5E)-1-(4-methoxyphenyl)-5-[(2-piperazin-1-ylethylamino)methylene]hexahydropyrimidine-2,4,6-trione (5E)-1-(4-methoxyphenyl)-5-[(2-p…

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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) -0.80 1.53 -51.01 4 9 1 113 374.421 6 ↓
Ref Reference (pH 7) -0.80 1.53 -51.02 4 9 1 113 374.421 6 ↓
Hi High (pH 8-9.5) -0.80 0.17 -11.25 3 9 0 108 373.413 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-1-(2-methoxyphenyl)-5-[(2-piperazin-1-ylethylamino)methylene]hexahydropyrimidine-2,4,6-trione (5E)-1-(2-methoxyphenyl)-5-[(2-p…

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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) -0.64 1.71 -53.39 4 9 1 113 374.421 6 ↓
Ref Reference (pH 7) -0.64 1.71 -53.26 4 9 1 113 374.421 6 ↓
Hi High (pH 8-9.5) -0.64 0.34 -13.94 3 9 0 108 373.413 6 ↓

Analogs

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Popular Name: (5E)-1-(3-methoxyphenyl)-5-[(2-piperazin-1-ylethylamino)methylene]hexahydropyrimidine-2,4,6-trione (5E)-1-(3-methoxyphenyl)-5-[(2-p…

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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) -0.62 1.54 -51.94 4 9 1 113 374.421 6 ↓
Ref Reference (pH 7) -0.62 1.54 -52.01 4 9 1 113 374.421 6 ↓
Hi High (pH 8-9.5) -0.62 0.17 -12.55 3 9 0 108 373.413 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-1-(2-ethoxyphenyl)-5-[(2-piperazin-1-ylethylamino)methylene]hexahydropyrimidine-2,4,6-trione (5E)-1-(2-ethoxyphenyl)-5-[(2-pi…

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) -0.26 2.64 -53.13 4 9 1 113 388.448 7 ↓
Hi High (pH 8-9.5) -0.26 1.28 -14.07 3 9 0 108 387.44 7 ↓

Parameters Provided:

ring.id = 56462
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 = 56462 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=56462&filter.purchasability=annotated

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