UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-1-(4-isopropylphenyl)-5-[[2-(1-piperidyl)ethylamino]methylene]hexahydropyrimidine-2,4,6-trione (5E)-1-(4-isopropylphenyl)-5-[[2…

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) 2.26 8.82 -50.75 3 7 1 88 385.488 6 ↓
Hi High (pH 8-9.5) 2.26 6.6 -9.85 2 7 0 87 384.48 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-1-(4-chlorophenyl)-5-[[2-(1-piperidyl)ethylamino]methylene]hexahydropyrimidine-2,4,6-trione (5E)-1-(4-chlorophenyl)-5-[[2-(1…

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) 1.43 7.41 -50.59 3 7 1 88 377.852 5 ↓
Hi High (pH 8-9.5) 1.43 5.2 -8.99 2 7 0 87 376.844 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 1.35 7.29 -53.37 3 8 1 98 387.46 7 ↓
Hi High (pH 8-9.5) 1.35 5.07 -13.19 2 8 0 96 386.452 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-1-(o-tolyl)-5-[[2-(1-piperidyl)ethylamino]methylene]hexahydropyrimidine-2,4,6-trione (5E)-1-(o-tolyl)-5-[[2-(1-piperi…

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) 1.36 7.96 -51.19 3 7 1 88 357.434 5 ↓
Ref Reference (pH 7) 1.36 7.96 -51.78 3 7 1 88 357.434 5 ↓
Hi High (pH 8-9.5) 1.36 5.74 -10.84 2 7 0 87 356.426 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-1-(4-fluorophenyl)-5-[[2-(1-piperidyl)ethylamino]methylene]hexahydropyrimidine-2,4,6-trione (5E)-1-(4-fluorophenyl)-5-[[2-(1…

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) 0.91 6.96 -50.65 3 7 1 88 361.397 5 ↓
Ref Reference (pH 7) 0.91 6.96 -50.96 3 7 1 88 361.397 5 ↓
Hi High (pH 8-9.5) 0.91 4.74 -9.25 2 7 0 87 360.389 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[[2-(1-piperidyl)ethylamino]methylene]-1-(2,4,6-trimethylphenyl)hexahydropyrimidine-2,4,6-tri (5E)-5-[[2-(1-piperidyl)ethylami…

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) 2.38 9.67 -51.13 3 7 1 88 385.488 5 ↓
Ref Reference (pH 7) 2.38 9.67 -51.82 3 7 1 88 385.488 5 ↓
Hi High (pH 8-9.5) 2.38 7.45 -10.89 2 7 0 87 384.48 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 1.18 7.12 -51.01 3 8 1 98 387.46 7 ↓
Ref Reference (pH 7) 1.18 7.12 -51.68 3 8 1 98 387.46 7 ↓
Hi High (pH 8-9.5) 1.18 4.91 -10.45 2 8 0 96 386.452 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5E)-5-[1-[2-(1-piperidyl)ethylamino]ethylidene]-1-(p-tolyl)hexahydropyrimidine-2,4,6-trione (5E)-5-[1-[2-(1-piperidyl)ethyla…

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) 1.65 8.06 -50.55 3 7 1 88 371.461 5 ↓
Hi High (pH 8-9.5) 1.65 5.85 -9.67 2 7 0 87 370.453 5 ↓

Parameters Provided:

ring.id = 56457
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 = 56457 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=56457&filter.purchasability=annotated

Embed Link to Results