UCSF
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Analogs

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

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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) -0.09 4.68 -52.86 4 8 1 96 404.516 7 ↓
Hi High (pH 8-9.5) -0.09 3.32 -12.07 3 8 0 91 403.508 7 ↓

Analogs

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Popular Name: (5E)-1-(4-isopropylphenyl)-5-[(2-piperazin-1-ylethylamino)methylene]-2-thioxo-hexahydropyrimidine-4, (5E)-1-(4-isopropylphenyl)-5-[(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) 0.99 6.38 -51.79 4 7 1 87 402.544 6 ↓
Hi High (pH 8-9.5) 0.99 5.01 -11.26 3 7 0 82 401.536 6 ↓

Analogs

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Popular Name: (5E)-1-(3-methoxyphenyl)-5-[(2-piperazin-1-ylethylamino)methylene]-2-thioxo-hexahydropyrimidine-4,6- (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) -0.28 3.76 -53.71 4 8 1 96 390.489 6 ↓
Hi High (pH 8-9.5) -0.28 2.41 -13.74 3 8 0 91 389.481 6 ↓

Analogs

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

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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) 0.32 5.22 -52.64 4 7 1 87 394.908 5 ↓
Hi High (pH 8-9.5) 0.32 3.86 -12.83 3 7 0 82 393.9 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.16 4.98 -51.47 4 7 1 87 394.908 5 ↓
Hi High (pH 8-9.5) 0.16 3.62 -10.68 3 7 0 82 393.9 5 ↓
Hi High (pH 8-9.5) 0.16 3.62 -10.92 3 7 0 82 393.9 5 ↓

Parameters Provided:

ring.id = 56581
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 = 56581 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=56581&filter.purchasability=annotated

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