UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

8435439
8435439
8435440
8435440

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Popular Name: 4-{4-[(4-chlorophenyl)(phenyl)methyl]-1-piperazinyl}-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine 4-{4-[(4-chlorophenyl)(phenyl)me…

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Vendors

And 4 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 1970 0.23 Functional ≤ 10μM
Z50666-1-O Coxsackievirus (cluster #1 Of 1), Other Other 260 0.26 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) 5.33 14.9 -9.94 0 6 0 50 481.003 5 ↓

Analogs

8435439
8435439
8435440
8435440

Draw Identity 99% 90% 80% 70%

Popular Name: 4-{4-[(4-chlorophenyl)(phenyl)methyl]-1-piperazinyl}-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine 4-{4-[(4-chlorophenyl)(phenyl)me…

Find On: PubMed — Wikipedia — Google

Vendors

And 4 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 1970 0.23 Functional ≤ 10μM
Z50666-1-O Coxsackievirus (cluster #1 Of 1), Other Other 260 0.26 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) 5.33 14.88 -9.89 0 6 0 50 481.003 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: MDL-860 MDL-860

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50617-2-O Human Coxsackievirus B3 (cluster #2 Of 2), Other Other 6500 0.36 Functional ≤ 10μM
Z50666-1-O Coxsackievirus (cluster #1 Of 1), Other Other 5840 0.37 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) 4.62 3.46 -8.43 0 5 0 78 309.108 3 ↓

Analogs

726746
726746

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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:

target.name = Z50666-1-O
target.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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'Z50666-1-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=Z50666-1-O&target.type=F10&filter.purchasability=purchasable

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