UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[chloro(methyl)BLAHyl]-N'-methyl-N'-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]propane-1,3-dia N-[chloro(methyl)BLAHyl]-N'-meth…

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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) 8.94 18.43 -148.45 5 5 3 57 597.271 10 ↓

Analogs

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Popular Name: propylBLAHamine propylBLAHamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 431 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 431 0.42 Binding ≤ 1μM
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 431 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) 5.68 9.21 -24.55 3 2 1 40 279.407 2 ↓

Analogs

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Popular Name: isopropylBLAHamine isopropylBLAHamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 103 0.47 Binding ≤ 10μM
Z50418-2-O Trypanosoma Brucei (cluster #2 Of 6), Other Other 300 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 103 0.47 Binding ≤ 1μM
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 103 0.47 Binding ≤ 10μM
Z50418 Z50418 Trypanosoma Brucei 2060 0.38 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) 5.36 8.88 -24.55 3 2 1 40 279.407 1 ↓

Analogs

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Popular Name: allylBLAHamine allylBLAHamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 150 0.45 Binding ≤ 10μM
Z50418-2-O Trypanosoma Brucei (cluster #2 Of 6), Other Other 4080 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 150 0.45 Binding ≤ 1μM
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 150 0.45 Binding ≤ 10μM
Z50418 Z50418 Trypanosoma Brucei 300 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) 5.15 8.98 -24.37 3 2 1 40 277.391 2 ↓

Analogs

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Popular Name: butylBLAHamine butylBLAHamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 280 0.42 Binding ≤ 10μM
Z50418-2-O Trypanosoma Brucei (cluster #2 Of 6), Other Other 700 0.39 Functional ≤ 10μM
Z50426-1-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other Other 5990 0.33 Functional ≤ 10μM
Z81135-3-O L6 (Skeletal Muscle Myoblast Cells) (cluster #3 Of 6), Other Other 6750 0.33 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 280 0.42 Binding ≤ 1μM
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 280 0.42 Binding ≤ 10μM
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 5990 0.33 Functional ≤ 10μM
Z50418 Z50418 Trypanosoma Brucei 700 0.39 Functional ≤ 10μM
Z81135 Z81135 L6 (Skeletal Muscle Myoblast Cells) 6750 0.33 ADME/T ≤ 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) 6.18 9.99 -24.51 3 2 1 40 293.434 3 ↓

Analogs

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Popular Name: tert-butylBLAHamine tert-butylBLAHamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 267 0.42 Binding ≤ 10μM
Z50418-2-O Trypanosoma Brucei (cluster #2 Of 6), Other Other 880 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 267 0.42 Binding ≤ 1μM
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 267 0.42 Binding ≤ 10μM
Z50418 Z50418 Trypanosoma Brucei 880 0.39 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) 5.94 9.3 -24.56 3 2 1 40 293.434 1 ↓

Analogs

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Popular Name: phenylBLAHamine phenylBLAHamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 126 0.40 Binding ≤ 10μM
Z50418-2-O Trypanosoma Brucei (cluster #2 Of 6), Other Other 1650 0.34 Functional ≤ 10μM
Z50426-1-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other Other 7120 0.30 Functional ≤ 10μM
Z81135-3-O L6 (Skeletal Muscle Myoblast Cells) (cluster #3 Of 6), Other Other 3510 0.32 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 126 0.40 Binding ≤ 1μM
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 126 0.40 Binding ≤ 10μM
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 7120 0.30 Functional ≤ 10μM
Z50418 Z50418 Trypanosoma Brucei 1650 0.34 Functional ≤ 10μM
Z81135 Z81135 L6 (Skeletal Muscle Myoblast Cells) 3510 0.32 ADME/T ≤ 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) 4.68 10.68 -26.66 3 2 1 40 313.424 1 ↓

Analogs

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Popular Name: dimethylBLAHamine dimethylBLAHamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 12 0.55 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 449 0.44 Binding ≤ 10μM
Z50418-2-O Trypanosoma Brucei (cluster #2 Of 6), Other Other 1040 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 12.4 0.55 Binding ≤ 1μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 449 0.44 Binding ≤ 1μM
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 12.4 0.55 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 449 0.44 Binding ≤ 10μM
Z50418 Z50418 Trypanosoma Brucei 1040 0.42 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) 5.27 8.3 -24.1 3 2 1 40 265.38 0 ↓

Analogs

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Popular Name: fluoro-methyl-BLAHamine fluoro-methyl-BLAHamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 9 0.56 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 2930 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 3.49 0.59 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 4.58 0.58 Binding ≤ 1μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 138 0.48 Binding ≤ 1μM
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 1480 0.41 Binding ≤ 10μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 4.58 0.58 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 138 0.48 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) 4.99 7.72 -26.96 3 2 1 40 269.343 0 ↓

Analogs

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Popular Name: fluoro-methyl-BLAHamine fluoro-methyl-BLAHamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 9 0.56 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 2930 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 3.49 0.59 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 4.58 0.58 Binding ≤ 1μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 138 0.48 Binding ≤ 1μM
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 1480 0.41 Binding ≤ 10μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 4.58 0.58 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 138 0.48 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) 4.99 7.74 -26.93 3 2 1 40 269.343 0 ↓

Analogs

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Popular Name: fluoro-methyl-BLAHamine fluoro-methyl-BLAHamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 31 0.53 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 543 0.44 Binding ≤ 10μM
Z50418-2-O Trypanosoma Brucei (cluster #2 Of 6), Other Other 3710 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 31.4 0.53 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 35.4 0.52 Binding ≤ 1μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 543 0.44 Binding ≤ 1μM
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 31.4 0.53 Binding ≤ 10μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 35.4 0.52 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 543 0.44 Binding ≤ 10μM
Z50418 Z50418 Trypanosoma Brucei 3710 0.38 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) 4.96 7.56 -6.15 2 2 0 39 268.335 0 ↓

Analogs

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Popular Name: ethyl-methyl-BLAHamine ethyl-methyl-BLAHamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 5 0.55 Binding ≤ 10μM
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 485 0.42 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 347 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 4.5 0.56 Binding ≤ 1μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 115 0.46 Binding ≤ 1μM
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 4.5 0.56 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 115 0.46 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) 5.54 9.09 -24.07 3 2 1 40 279.407 1 ↓

Analogs

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Popular Name: ethyl-methyl-BLAHamine ethyl-methyl-BLAHamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 485 0.42 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 347 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 12 0.53 Binding ≤ 1μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 115 0.46 Binding ≤ 1μM
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 12 0.53 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 115 0.46 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) 5.54 9.07 -24.18 3 2 1 40 279.407 1 ↓

Analogs

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Popular Name: ethyl-methyl-BLAHamine ethyl-methyl-BLAHamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 30 0.50 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 512 0.42 Binding ≤ 10μM
Z50418-2-O Trypanosoma Brucei (cluster #2 Of 6), Other Other 5280 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 29.8 0.50 Binding ≤ 1μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 512 0.42 Binding ≤ 1μM
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 29.8 0.50 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 512 0.42 Binding ≤ 10μM
Z50418 Z50418 Trypanosoma Brucei 5280 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) 5.52 9.35 -23.92 3 2 1 40 279.407 1 ↓

Parameters Provided:

ring.id = 187089
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 = 187089 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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