UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-Iodouracil 5-Iodouracil

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPYD-1-E Dihydropyrimidine Dehydrogenase (cluster #1 Of 2), Eukaryotic Eukaryotes 220 1.04 Binding ≤ 10μM

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) 0.33 -0.22 -11.05 2 4 0 66 237.984 0 ↓

Analogs

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Popular Name: 5-Vinyluracil 5-Vinyluracil

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPYD-2-E Dihydropyrimidine Dehydrogenase (cluster #2 Of 2), Eukaryotic Eukaryotes 89 0.99 Binding ≤ 10μM

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) -0.24 -0.03 -13.29 2 4 0 66 138.126 1 ↓

Analogs

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Popular Name: 5-Ethynylpyrimidine-2,4(1H,3H)-dione 5-Ethynylpyrimidine-2,4(1H,3H)-d…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPYD-2-E Dihydropyrimidine Dehydrogenase (cluster #2 Of 2), Eukaryotic Eukaryotes 14 1.10 Binding ≤ 10μM

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) -1.15 -1.02 -14.03 2 4 0 65 136.11 0 ↓

Analogs

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Popular Name: 5-Cyanouracil 5-Cyanouracil

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPYD-2-E Dihydropyrimidine Dehydrogenase (cluster #2 Of 2), Eukaryotic Eukaryotes 200 0.94 Binding ≤ 10μM

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) -0.70 -3.8 -33.54 1 5 -1 93 136.09 0 ↓

Parameters Provided:

annotation.name = DPYD_HUMAN
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'DPYD\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=DPYD_HUMAN&filter.purchasability=purchasable

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