UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-Cyclohexyl-2-[2-fluoro-4-(phenyl-pyridin-3-yl-methoxy)-phenyl]-1H-benzoimidazole-5-carboxylicacid 1-Cyclohexyl-2-[2-fluoro-4-(phen…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8-2-V Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #2 Of 2), Viral Viruses 800 0.22 Binding ≤ 10μM
Q8JXU8-1-V Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #1 Of 1), Viral Viruses 1100 0.21 Functional ≤ 10μM
Z100496-1-O Huh-5-2 (Huh-7 With Replicating HCV-RNA) (cluster #1 Of 1), Other Other 1100 0.21 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) 7.49 16.07 -63.78 0 6 -1 80 520.584 7 ↓
Mid Mid (pH 6-8) 7.49 16.37 -50.85 1 6 0 81 521.592 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-Cyclohexyl-2-[2-fluoro-4-(phenyl-pyridin-3-yl-methoxy)-phenyl]-1H-benzoimidazole-5-carboxylicacid 1-Cyclohexyl-2-[2-fluoro-4-(phen…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8-2-V Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #2 Of 2), Viral Viruses 800 0.22 Binding ≤ 10μM
Q8JXU8-1-V Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #1 Of 1), Viral Viruses 1100 0.21 Functional ≤ 10μM
Z100496-1-O Huh-5-2 (Huh-7 With Replicating HCV-RNA) (cluster #1 Of 1), Other Other 1100 0.21 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) 7.49 16.07 -63.69 0 6 -1 80 520.584 7 ↓
Mid Mid (pH 6-8) 7.49 16.37 -50.71 1 6 0 81 521.592 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-Cyclohexyl-2-[4-(di-pyridin-3-yl-methoxy)-2-fluoro-phenyl]-1H-benzoimidazole-5-carboxylicacid 1-Cyclohexyl-2-[4-(di-pyridin-3-…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q8JXU8-2-V Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #2 Of 2), Viral Viruses 2200 0.20 Binding ≤ 10μM
Q8JXU8-1-V Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #1 Of 1), Viral Viruses 2600 0.20 Functional ≤ 10μM
Z100496-1-O Huh-5-2 (Huh-7 With Replicating HCV-RNA) (cluster #1 Of 1), Other Other 2600 0.20 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) 6.26 14.29 -65.52 0 7 -1 93 521.572 7 ↓
Mid Mid (pH 6-8) 6.26 14.59 -53.84 1 7 0 94 522.58 7 ↓
Lo Low (pH 4.5-6) 6.26 15.03 -96.71 2 7 1 95 523.588 7 ↓

Parameters Provided:

target.name = Z100496-1-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 'Z100496-1-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=Z100496-1-O&target.type=F10&filter.purchasability=purchasable

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