UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Leflunomide Leflunomide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PYRD-1-E Dihydroorotate Dehydrogenase (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.59 Binding ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 5400 0.39 Functional ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 9600 0.37 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 1000 0.44 Functional ≤ 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) 2.36 5.4 -9.87 1 4 0 55 270.21 3 ↓

Analogs

5282318
5282318

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Popular Name: 2-Cyano-3-hydroxy-N-(4-(trifluoromethyl)phenyl)but-2-enamide 2-Cyano-3-hydroxy-N-(4-(trifluor…

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Vendors

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PYRD-1-E Dihydroorotate Dehydrogenase (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.59 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) 1.56 5.87 -35.17 1 4 -1 76 269.202 4 ↓
Ref Reference (pH 7) 2.30 5.7 -35.77 1 4 -1 76 269.202 3 ↓

Parameters Provided:

annotation.name = PYRD_RAT
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 'PYRD\\_RAT' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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

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