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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
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Analogs

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Popular Name: 1-[4-[[1-[1-(2,6-dimethylbenzoyl)-4-methyl-4-piperidyl]piperidin-1-ium-4-yl]methyl]phenyl]ethanone 1-[4-[[1-[1-(2,6-dimethylbenzoyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR5-1-E C-C Chemokine Receptor Type 5 (cluster #1 Of 4), Eukaryotic Eukaryotes 596 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR5_MOUSE P51682 C-C Chemokine Receptor Type 5, Mouse 596 0.26 Binding ≤ 1μM
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 596 0.26 Binding ≤ 1μM
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 596 0.26 Binding ≤ 10μM
CCR5_MOUSE P51682 C-C Chemokine Receptor Type 5, Mouse 596 0.26 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) 5.05 15.22 -51.35 1 4 1 42 447.643 5 ↓

Analogs

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Popular Name: (2,6-dimethylphenyl)-[4-[4-(4-mesylbenzyl)piperidin-1-ium-1-yl]-4-methyl-piperidino]methanone (2,6-dimethylphenyl)-[4-[4-(4-me…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR5-1-E C-C Chemokine Receptor Type 5 (cluster #1 Of 4), Eukaryotic Eukaryotes 33 0.31 Binding ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 7 0.34 Functional ≤ 10μM
Z80565-1-O U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other Other 7 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR5_MOUSE P51682 C-C Chemokine Receptor Type 5, Mouse 33 0.31 Binding ≤ 1μM
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 33 0.31 Binding ≤ 1μM
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 33 0.31 Binding ≤ 10μM
CCR5_MOUSE P51682 C-C Chemokine Receptor Type 5, Mouse 33 0.31 Binding ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 7 0.34 Functional ≤ 10μM
Z80565 Z80565 U-87 MG (Glioblastoma Cells) 7 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) 4.02 -1.63 -54.17 1 5 1 58 483.698 5 ↓

Analogs

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Popular Name: (2,6-dimethylphenyl)-[4-methyl-4-(4-p-anisylpiperidin-1-ium-1-yl)piperidino]methanone (2,6-dimethylphenyl)-[4-methyl-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR5-1-E C-C Chemokine Receptor Type 5 (cluster #1 Of 4), Eukaryotic Eukaryotes 155 0.30 Binding ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 26 0.33 Functional ≤ 10μM
Z80565-1-O U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other Other 26 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR5_MOUSE P51682 C-C Chemokine Receptor Type 5, Mouse 155 0.30 Binding ≤ 1μM
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 155 0.30 Binding ≤ 1μM
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 155 0.30 Binding ≤ 10μM
CCR5_MOUSE P51682 C-C Chemokine Receptor Type 5, Mouse 155 0.30 Binding ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 26 0.33 Functional ≤ 10μM
Z80565 Z80565 U-87 MG (Glioblastoma Cells) 26 0.33 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) 5.21 14.05 -46.55 1 4 1 34 435.632 5 ↓

Analogs

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Popular Name: [4-[4-[(S)-(4-bromophenyl)-hydroxy-methyl]piperidin-1-ium-1-yl]-4-methyl-piperidino]-(2,6-dimethylph [4-[4-[(S)-(4-bromophenyl)-hydro…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR5-1-E C-C Chemokine Receptor Type 5 (cluster #1 Of 4), Eukaryotic Eukaryotes 190 0.29 Binding ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 76 0.31 Functional ≤ 10μM
Z80565-1-O U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other Other 76 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR5_MOUSE P51682 C-C Chemokine Receptor Type 5, Mouse 190 0.29 Binding ≤ 1μM
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 190 0.29 Binding ≤ 1μM
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 190 0.29 Binding ≤ 10μM
CCR5_MOUSE P51682 C-C Chemokine Receptor Type 5, Mouse 190 0.29 Binding ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 76 0.31 Functional ≤ 10μM
Z80565 Z80565 U-87 MG (Glioblastoma Cells) 76 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) 4.97 12.43 -48.54 2 4 1 45 500.501 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[4-[(R)-(4-bromophenyl)-hydroxy-methyl]piperidin-1-ium-1-yl]-4-methyl-piperidino]-(2,6-dimethylph [4-[4-[(R)-(4-bromophenyl)-hydro…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR5-1-E C-C Chemokine Receptor Type 5 (cluster #1 Of 4), Eukaryotic Eukaryotes 190 0.29 Binding ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 76 0.31 Functional ≤ 10μM
Z80565-1-O U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other Other 76 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR5_MOUSE P51682 C-C Chemokine Receptor Type 5, Mouse 190 0.29 Binding ≤ 1μM
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 190 0.29 Binding ≤ 1μM
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 190 0.29 Binding ≤ 10μM
CCR5_MOUSE P51682 C-C Chemokine Receptor Type 5, Mouse 190 0.29 Binding ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 76 0.31 Functional ≤ 10μM
Z80565 Z80565 U-87 MG (Glioblastoma Cells) 76 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) 4.97 12.39 -48.44 2 4 1 45 500.501 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,6-dimethylphenyl)-[4-methyl-4-[4-(4-methylbenzyl)piperidin-1-ium-1-yl]piperidino]methanone (2,6-dimethylphenyl)-[4-methyl-4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR5-1-E C-C Chemokine Receptor Type 5 (cluster #1 Of 4), Eukaryotic Eukaryotes 113 0.31 Binding ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 38 0.34 Functional ≤ 10μM
Z80565-1-O U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other Other 38 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR5_MOUSE P51682 C-C Chemokine Receptor Type 5, Mouse 113 0.31 Binding ≤ 1μM
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 110 0.31 Binding ≤ 1μM
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 110 0.31 Binding ≤ 10μM
CCR5_MOUSE P51682 C-C Chemokine Receptor Type 5, Mouse 113 0.31 Binding ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 38 0.34 Functional ≤ 10μM
Z80565 Z80565 U-87 MG (Glioblastoma Cells) 38 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) 5.60 15.42 -44.19 1 3 1 25 419.633 4 ↓

Parameters Provided:

ring.id = 245759
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 245759 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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