UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4-(4-(tert-butyl)phenyl)(2,5-thiazolyl))-1-naphthylamine (4-(4-(tert-butyl)phenyl)(2,5-th…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR4-1-E C-C Chemokine Receptor Type 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 900 0.33 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) 7.52 1.38 -7.33 1 2 0 24 358.51 4 ↓

Analogs

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Popular Name: DNC006585 DNC006585

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR4-1-E C-C Chemokine Receptor Type 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 4500 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) 4.93 0.5 -5.07 1 2 0 24 232.352 3 ↓

Analogs

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Popular Name: DNC006586 DNC006586

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR4-1-E C-C Chemokine Receptor Type 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 5500 0.33 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) 5.82 0.23 -7.81 1 2 0 24 302.402 3 ↓

Analogs

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Popular Name: DNC006577 DNC006577

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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
CCR4-1-E C-C Chemokine Receptor Type 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.45 Binding ≤ 10μM
CCR4-1-E C-C Chemokine Receptor Type 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 6400 0.43 Functional ≤ 10μM
Z80874-2-O CEM (T-cell Leukemia) (cluster #2 Of 7), Other Other 6400 0.43 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) 4.37 8.05 -6.72 1 2 0 25 240.331 2 ↓

Analogs

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Popular Name: 2-(1,4'-Bipiperidin)-1'-yl-N-cycloheptyl-6,7-dimethoxy-4-quinazolinamine 2-(1,4'-Bipiperidin)-1'-yl-N-cyc…

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And 1 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR4-1-E C-C Chemokine Receptor Type 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 73 0.29 Binding ≤ 10μM
CCR4-1-E C-C Chemokine Receptor Type 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 39 0.31 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) 5.84 15.59 -84.4 3 7 2 65 469.674 6 ↓

Analogs

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Popular Name: 5,7-Dihydroxy-4-methyl-3-(4-methylpiperazin-1-yl)-2H-chromen-2-one 5,7-Dihydroxy-4-methyl-3-(4-meth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR4-1-E C-C Chemokine Receptor Type 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 21 0.51 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) 1.52 4.08 -42.08 3 6 1 78 291.327 1 ↓
Mid Mid (pH 6-8) 1.52 1.72 -13.02 2 6 0 77 290.319 1 ↓

Parameters Provided:

target.name = CCR4-1-E
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 'CCR4-1-E' 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=CCR4-1-E&target.type=B10&filter.purchasability=purchasable

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