UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[5-[(Z)-[2,4,6-trioxo-1-(4-sec-butylphenyl)hexahydropyrimidin-5-ylidene]methyl]-2-furyl]benzoic 3-[5-[(Z)-[2,4,6-trioxo-1-(4-sec…

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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) 5.01 10.53 -123.64 0 8 -2 128 456.454 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[5-[(Z)-[2,4,6-trioxo-1-(4-sec-butylphenyl)hexahydropyrimidin-5-ylidene]methyl]-2-furyl]benzoic 3-[5-[(Z)-[2,4,6-trioxo-1-(4-sec…

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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) 5.01 10.52 -124.03 0 8 -2 128 456.454 6 ↓

Analogs

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Popular Name: 4-chloro-3-[5-[(Z)-[1-(2,3-dimethylphenyl)-2,4,6-trioxo-hexahydropyrimidin-5-ylidene]methyl]-2-furyl 4-chloro-3-[5-[(Z)-[1-(2,3-dimet…

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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) 4.80 10.08 -109.57 0 8 -2 128 462.845 4 ↓

Analogs

33765716
33765716

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Popular Name: (Z)-1-(4-bromophenyl)-5-((5-(2-methyl-4-nitrophenyl)furan-2-yl)methylene)pyrimidine-2,4,6(1H,3H,5H)-trione (Z)-1-(4-bromophenyl)-5-((5-(2-m…

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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) 4.41 9.56 -47.51 0 9 -1 134 495.265 4 ↓
Ref Reference (pH 7) 4.41 9.42 -47.75 0 9 -1 134 495.265 4 ↓
Lo Low (pH 4.5-6) 3.96 12.12 -13.9 1 9 0 131 496.273 4 ↓

Analogs

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Popular Name: (5Z)-1-(4-bromophenyl)-5-[[5-(4-fluorophenyl)-2-furyl]methylene]hexahydropyrimidine-2,4,6-trione (5Z)-1-(4-bromophenyl)-5-[[5-(4-…

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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) 4.24 8.24 -48.41 0 6 -1 88 454.231 3 ↓
Ref Reference (pH 7) 4.24 8.07 -48.92 0 6 -1 88 454.231 3 ↓
Lo Low (pH 4.5-6) 3.78 10.77 -11.61 1 6 0 85 455.239 3 ↓

Parameters Provided:

ring.id = 24023
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 = 24023 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=24023&filter.purchasability=annotated

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