UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[5-(trifluoromethyl)-1,3-dihydrobenzimidazol-2-ylidene]cyclohexa-2,5-dien-1-one 4-[5-(trifluoromethyl)-1,3-dihyd…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z101843-1-O Human Coxsackievirus B2 (cluster #1 Of 3), Other Other 5000 0.37 Functional ≤ 10μM
Z101896-1-O Mammalian Orthoreovirus 1 (cluster #1 Of 1), Other Other 7000 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) 3.94 5.21 -9.45 2 3 0 49 278.233 2 ↓
Lo Low (pH 4.5-6) 3.94 5.64 -33.02 3 3 1 50 279.241 2 ↓

Analogs

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Popular Name: 5,6-dichloro-2-(4-methoxyphenyl)-1H-benzimidazole 5,6-dichloro-2-(4-methoxyphenyl)…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z101843-1-O Human Coxsackievirus B2 (cluster #1 Of 3), Other Other 10000 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) 4.86 7.32 -9.45 1 3 0 38 293.153 2 ↓

Analogs

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Popular Name: N-[4-(1H-benzoimidazol-2-yl)phenyl]propanamide N-[4-(1H-benzoimidazol-2-yl)phen…

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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
Z101843-1-O Human Coxsackievirus B2 (cluster #1 Of 3), Other Other 9000 0.35 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) 3.60 -1.56 -16.29 2 4 0 57 265.316 3 ↓

Analogs

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Popular Name: 2-(4-methoxyphenyl)-6-(trifluoromethyl)-1H-benzimidazole 2-(4-methoxyphenyl)-6-(trifluoro…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100497-1-O Bovine Viral Diarrhea Virus (cluster #1 Of 3), Other Other 1000 0.40 Functional ≤ 10μM
Z101843-1-O Human Coxsackievirus B2 (cluster #1 Of 3), Other Other 7000 0.34 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) 4.47 7.35 -8.64 1 3 0 38 292.26 3 ↓
Lo Low (pH 4.5-6) 4.47 7.77 -32.1 2 3 1 39 293.268 3 ↓

Analogs

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Popular Name: 2-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-benzimidazole 2-(3-methoxyphenyl)-5-(trifluoro…

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z101843-1-O Human Coxsackievirus B2 (cluster #1 Of 3), Other Other 4000 0.36 Functional ≤ 10μM
Z50678-1-O Respiratory Syncytial Virus (cluster #1 Of 2), Other Other 7000 0.34 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) 4.45 7.36 -10.82 1 3 0 38 292.26 3 ↓

Parameters Provided:

target.name = Z101843-1-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 'Z101843-1-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=Z101843-1-O&target.type=F10&filter.purchasability=purchasable

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