UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Imiquimod Imiquimod

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TLR7-1-E Toll-like Receptor 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 2120 0.44 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) 2.66 6.8 -10.57 2 4 0 57 240.31 2 ↓

Analogs

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Popular Name: 6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol 6-Amino-9-benzyl-2-(2-methoxyeth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TLR7-1-E Toll-like Receptor 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 399 0.39 Functional ≤ 10μM
Z100081-3-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #3 Of 4), Other Other 140 0.42 Functional ≤ 10μM
Z50643-2-O Hepatitis C Virus (cluster #2 Of 5), Other Other 30 0.46 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) 2.27 0.05 -47.77 2 8 -1 111 314.325 6 ↓
Mid Mid (pH 6-8) 1.81 1.92 -11.81 3 8 0 108 315.333 6 ↓
Lo Low (pH 4.5-6) 2.27 -8.3 -36.44 4 8 1 109 316.341 6 ↓

Analogs

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Popular Name: 1-(4-Amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-ol 1-(4-Amino-2-(ethoxymethyl)-1H-i…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TLR7-1-E Toll-like Receptor 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 260 0.40 Functional ≤ 10μM
Z50643-2-O Hepatitis C Virus (cluster #2 Of 5), Other Other 27 0.46 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) 2.15 3.34 -14.18 3 6 0 86 314.389 5 ↓

Parameters Provided:

annotation.name = TLR7_HUMAN
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'TLR7\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=TLR7_HUMAN&filter.purchasability=purchasable

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