UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1,3-dichloro-2-[4-[(2-chloro-4-methoxy-phenoxy)methyl]benzyl]oxy-benzene 1,3-dichloro-2-[4-[(2-chloro-4-m…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z101843-2-O Human Coxsackievirus B2 (cluster #2 Of 3), Other Other 3790 0.28 Functional ≤ 10μM
Z101846-1-O Human Echovirus 6 (cluster #1 Of 2), Other Other 9 0.42 Functional ≤ 10μM
Z101847-1-O Human Enterovirus 68 (cluster #1 Of 1), Other Other 3470 0.28 Functional ≤ 10μM
Z103013-1-O Human Coxsackievirus A9 (cluster #1 Of 2), Other Other 3790 0.28 Functional ≤ 10μM
Z50615-1-O Human Echovirus 9 (cluster #1 Of 2), Other Other 9 0.42 Functional ≤ 10μM
Z50617-2-O Human Coxsackievirus B3 (cluster #2 Of 2), Other Other 3790 0.28 Functional ≤ 10μM
Z50618-1-O Human Coxsackievirus B5 (cluster #1 Of 2), Other Other 3790 0.28 Functional ≤ 10μM
Z50667-1-O Human Coxsackievirus B1 (cluster #1 Of 2), Other Other 3790 0.28 Functional ≤ 10μM
Z50668-1-O Human Coxsackievirus B4 (cluster #1 Of 2), Other Other 3790 0.28 Functional ≤ 10μM
Z50669-1-O Human Echovirus 11 (cluster #1 Of 1), Other Other 9 0.42 Functional ≤ 10μM
Z50731-1-O Echovirus (cluster #1 Of 1), Other Other 9 0.42 Functional ≤ 10μM
Z50746-1-O Human Enterovirus 71 (cluster #1 Of 2), Other Other 3470 0.28 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) 7.16 1.38 -8.98 0 3 0 27 423.723 7 ↓

Analogs

726746
726746

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Popular Name: 4-(4-benzhydrylpiperazin-1-yl)-1-phenyl-pyrazolo[4,5-e]pyrimidine 4-(4-benzhydrylpiperazin-1-yl)-1…

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Vendors

And 9 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50665-1-O Enterovirus (cluster #1 Of 1), Other Other 520 0.26 Functional ≤ 10μM
Z50666-1-O Coxsackievirus (cluster #1 Of 1), Other Other 940 0.25 Functional ≤ 10μM
Z50731-1-O Echovirus (cluster #1 Of 1), Other Other 300 0.27 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) 4.66 14.62 -9.49 0 6 0 50 446.558 5 ↓

Parameters Provided:

annotation.name = Z50731
anotation.type = F10
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 'Z50731' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=Z50731&filter.purchasability=purchasable

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