UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [amino-[(N'E)-N'-(2-benzoxy-5-bromo-benzylidene)hydrazino]methylene]ammonium [amino-[(N'E)-N'-(2-benzoxy-5-br…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR5-2-E C-C Chemokine Receptor Type 5 (cluster #2 Of 4), Eukaryotic Eukaryotes 1900 0.38 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) 3.53 8.57 -31.46 5 5 1 85 348.224 6 ↓

Analogs

13720371
13720371
16480099
16480099

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Popular Name: DNC007756 DNC007756

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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
CCR5-2-E C-C Chemokine Receptor Type 5 (cluster #2 Of 4), Eukaryotic Eukaryotes 1100 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) 4.94 -0.6 -37.98 2 2 1 25 355.683 6 ↓

Analogs

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Popular Name: DNC007754 DNC007754

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR5-2-E C-C Chemokine Receptor Type 5 (cluster #2 Of 4), Eukaryotic Eukaryotes 1700 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) 4.19 7.02 -45.41 3 2 1 37 327.629 4 ↓

Parameters Provided:

target.name = CCR5-2-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 'CCR5-2-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=CCR5-2-E&target.type=B10&filter.purchasability=purchasable

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