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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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

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Popular Name: 2-(2,3-dichlorophenoxy)-5-nitro-benzonitrile 2-(2,3-dichlorophenoxy)-5-nitro-…

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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 4900 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) 4.59 3.5 -10.08 0 5 0 78 309.108 3 ↓

Analogs

3506344
3506344
3568536
3568536
6399552
6399552
6820887
6820887
3506332
3506332

Draw Identity 99% 90% 80% 70%

Popular Name: 5-Nitro-2-phenoxybenzonitrile 5-Nitro-2-phenoxybenzonitrile

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And 11 More

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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 8700 0.39 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) 3.33 3.75 -8.67 0 5 0 78 240.218 3 ↓

Analogs

36985165
36985165
36985167
36985167

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-chlorophenoxy)-5-nitro-benzonitrile 2-(2-chlorophenoxy)-5-nitro-benz…

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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 6900 0.38 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) 3.96 3.63 -9.32 0 5 0 78 274.663 3 ↓

Analogs

3506330
3506330
8063814
8063814

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Popular Name: 2-(4-cyanophenoxy)-5-nitro-benzonitrile 2-(4-cyanophenoxy)-5-nitro-benzo…

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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 4100 0.38 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) 3.09 5.13 -12.07 0 6 0 102 265.228 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-chlorophenoxy)-5-nitrobenzonitrile 2-(4-chlorophenoxy)-5-nitrobenzo…

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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 5000 0.39 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) 4.01 3.59 -8.71 0 5 0 78 274.663 3 ↓

Analogs

8063814
8063814
2623253
2623253

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-methylphenoxy)-5-nitro-benzonitrile 2-(4-methylphenoxy)-5-nitro-benz…

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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 6200 0.38 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) 3.78 4.06 -8.6 0 5 0 78 254.245 3 ↓

Analogs

34978321
34978321

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-bromophenoxy)-5-nitro-benzonitrile 2-(4-bromophenoxy)-5-nitro-benzo…

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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 5700 0.39 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) 4.14 2.98 -8.7 0 5 0 78 319.114 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: MDL-860 MDL-860

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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

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-chlorophenoxy)-5-nitrobenzonitrile 2-(3-chlorophenoxy)-5-nitrobenzo…

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And 4 More

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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 4900 0.39 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) 3.99 3.59 -9.13 0 5 0 78 274.663 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2,5-dichlorophenoxy)-5-nitro-benzonitrile 2-(2,5-dichlorophenoxy)-5-nitro-…

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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 3800 0.38 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 3.48 -8.31 0 5 0 78 309.108 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-chloro-3-methyl-phenoxy)-5-nitro-benzonitrile 2-(4-chloro-3-methyl-phenoxy)-5-…

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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 2000 0.40 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) 4.39 3.91 -7.89 0 5 0 78 288.69 3 ↓

Analogs

6820887
6820887
3506332
3506332
3506333
3506333

Draw Identity 99% 90% 80% 70%

Popular Name: 5-nitro-2-(4-nitrophenoxy)-benzonitrile 5-nitro-2-(4-nitrophenoxy)-benzo…

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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 3300 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) 3.29 4.26 -13.05 0 8 0 124 285.215 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-bromophenoxy)-5-nitro-benzonitrile 2-(3-bromophenoxy)-5-nitro-benzo…

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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 5000 0.39 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) 4.12 2.98 -9.12 0 5 0 78 319.114 3 ↓

Analogs

37987972
37987972

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Popular Name: 2-(3-cyanophenoxy)-5-nitro-benzonitrile 2-(3-cyanophenoxy)-5-nitro-benzo…

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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 7400 0.36 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) 3.06 5.12 -12.38 0 6 0 102 265.228 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-bromo-2-chloro-phenoxy)-5-nitro-benzonitrile 2-(4-bromo-2-chloro-phenoxy)-5-n…

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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 3700 0.38 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) 4.75 2.87 -8.31 0 5 0 78 353.559 3 ↓

Analogs

34978321
34978321

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Popular Name: 2-(2,4-dibromophenoxy)-5-nitro-benzonitrile 2-(2,4-dibromophenoxy)-5-nitro-b…

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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 6200 0.36 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) 4.88 2.28 -8.22 0 5 0 78 398.01 3 ↓

Analogs

8148827
8148827
37987972
37987972

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Popular Name: 2-(3-methylphenoxy)-5-nitrobenzonitrile 2-(3-methylphenoxy)-5-nitrobenzo…

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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 6400 0.38 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) 3.76 4.07 -7.97 0 5 0 78 254.245 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-bromo-3-methyl-phenoxy)-5-nitro-benzonitrile 2-(4-bromo-3-methyl-phenoxy)-5-n…

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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 2600 0.39 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) 4.52 9.64 -7.76 0 5 0 79 333.141 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-iodophenoxy)-5-nitro-benzonitrile 2-(4-iodophenoxy)-5-nitro-benzon…

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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 5700 0.39 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) 4.42 2.91 -8.47 0 5 0 78 366.114 3 ↓

Analogs

34978321
34978321

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Popular Name: 2-(2-bromo-4-chloro-phenoxy)-5-nitro-benzonitrile 2-(2-bromo-4-chloro-phenoxy)-5-n…

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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 3700 0.38 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) 4.75 9.57 -8.35 0 5 0 79 353.559 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-iodophenoxy)-5-nitro-benzonitrile 2-(3-iodophenoxy)-5-nitro-benzon…

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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 5700 0.39 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) 4.39 2.91 -8.96 0 5 0 78 366.114 3 ↓

Parameters Provided:

target.name = Z50617-2-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 'Z50617-2-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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