UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2,4-Dioxo-4-phenylbutanoic acid 2,4-Dioxo-4-phenylbutanoic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
POLG-2-V Genome Polyprotein (cluster #2 Of 3), Viral Viruses 5700 0.52 Binding ≤ 10μM
Q8JXU8-1-V Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #1 Of 2), Viral Viruses 5700 0.52 Binding ≤ 10μM
Q8JXU8-1-V Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #1 Of 2), Viral Viruses 5700 0.52 Binding ≤ 10μM
Z50643-2-O Hepatitis C Virus (cluster #2 Of 5), Other Other 5700 0.52 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) 0.15 7.52 -48.84 0 4 -1 74 191.162 4 ↓

Analogs

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Popular Name: 2,4-dioxo-4-(2-propoxyphenyl)butanoic 2,4-dioxo-4-(2-propoxyphenyl)but…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8-1-V Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #1 Of 2), Viral Viruses 3900 0.42 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) 1.03 9.29 -53.51 0 5 -1 84 249.242 7 ↓

Analogs

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Popular Name: 2-Hydroxy-4-oxo-4-(p-tolyl)but-2-enoic acid 2-Hydroxy-4-oxo-4-(p-tolyl)but-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8-1-V Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #1 Of 2), Viral Viruses 5000 0.49 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) 0.60 8.2 -48.67 0 4 -1 74 205.189 4 ↓

Analogs

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Popular Name: 4-Hydroxy-4-(3-hydroxyphenyl)-2-oxobut-3-enoic acid 4-Hydroxy-4-(3-hydroxyphenyl)-2-…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8-1-V Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #1 Of 2), Viral Viruses 1000 0.56 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) -0.36 4.67 -50.39 1 5 -1 94 207.161 4 ↓

Analogs

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Popular Name: 3-Amino-5-[1-(4-nitro-phenyl)-meth-(z)-ylidene]-2-thioxo-thiazolidin-4-one 3-Amino-5-[1-(4-nitro-phenyl)-me…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8-1-V Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #1 Of 2), Viral Viruses 1000 0.47 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) 1.24 -3.52 -13.23 2 6 0 93 281.318 2 ↓

Analogs

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Popular Name: 4H-Pyran-2-carboxylic acid, 6-(ethoxymethyl)-3-hydroxy-4-oxo- (9CI) 4H-Pyran-2-carboxylic acid, 6-(e…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8-1-V Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #1 Of 2), Viral Viruses 800 0.57 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) -0.08 1.85 -44.58 1 6 -1 100 213.165 4 ↓
Mid Mid (pH 6-8) -0.08 2.85 -132.92 0 6 -2 103 212.157 4 ↓

Analogs

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Popular Name: 3-amino-5-[(4-fluorophenyl)methylene]-2-thioxo-thiazolidin-4-one 3-amino-5-[(4-fluorophenyl)methy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8-1-V Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #1 Of 2), Viral Viruses 7000 0.45 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) 1.44 -3.3 -9.45 2 3 0 48 254.311 1 ↓

Analogs

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Popular Name: 5,6-Dihydroxy-2-phenylpyrimidine-4-carboxylic acid 5,6-Dihydroxy-2-phenylpyrimidine…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8-1-V Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #1 Of 2), Viral Viruses 2300 0.46 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) 1.31 3.77 -55.11 2 6 -1 106 231.187 2 ↓

Parameters Provided:

target.name = Q8JXU8-1-V
target.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 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 'Q8JXU8-1-V' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=Q8JXU8-1-V&target.type=B10&filter.purchasability=purchasable

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