UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,2,3,4-tetrahydroacridin-9-amine 1,2,3,4-tetrahydroacridin-9-amine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-2-E Acetylcholinesterase (cluster #2 Of 12), Eukaryotic Eukaryotes 88 0.66 Binding ≤ 10μM
ACHE-1-E Acetylcholine Receptor Protein Epsilon Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 44 0.69 Binding ≤ 10μM
ACM1-3-E Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic Eukaryotes 2000 0.53 Binding ≤ 10μM
ACM2-1-E Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic Eukaryotes 220 0.62 Binding ≤ 10μM
CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 7 0.76 Binding ≤ 10μM
CLAT-2-E Choline Acetylase (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
HNMT-1-E Histamine N-methyltransferase (cluster #1 Of 1), Eukaryotic Eukaryotes 110 0.65 Binding ≤ 10μM
Q9JKC1-1-E Butyrylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 92 0.66 Binding ≤ 10μM
Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.76 Binding ≤ 10μM
ACM2-1-E Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 3), Eukaryotic Eukaryotes 5800 0.49 Functional ≤ 10μM
Q9WTR4-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 7900 0.48 Functional ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 7600 0.48 Functional ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 1940 0.53 ADME/T ≤ 10μM
Z104298-1-O Glutamate NMDA Receptor; GRIN1/GRIN2A (cluster #1 Of 2), Other Other 4900 0.50 Binding ≤ 10μM
Z104303-4-O Muscarinic Acetylcholine Receptor (cluster #4 Of 7), Other Other 7300 0.48 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 5012 0.49 Functional ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 5800 0.49 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) 3.05 5.64 -23.7 3 2 1 40 199.277 0 ↓

Analogs

897251
897251
13449465
13449465
22058262
22058262
22058265
22058265

Draw Identity 99% 90% 80% 70%

Popular Name: Donepezil hydrochloride Donepezil hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 8 0.40 Binding ≤ 10μM
ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 8 0.40 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 840 0.30 Binding ≤ 10μM
CLAT-2-E Choline Acetylase (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.42 Binding ≤ 10μM
HRH3-2-E Histamine H3 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 350 0.32 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 1995 0.29 Binding ≤ 10μM
Q9JKC1-1-E Butyrylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 7600 0.26 Binding ≤ 10μM
Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 640 0.31 Binding ≤ 10μM
ACES-1-E Acetylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 43 0.37 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) 4.10 12.62 -42.79 1 4 1 40 380.508 6 ↓

Analogs

22058262
22058262
22058265
22058265
597013
597013

Draw Identity 99% 90% 80% 70%

Popular Name: Donepezil hydrochloride Donepezil hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 5 0.42 Binding ≤ 10μM
ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 8 0.40 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 840 0.30 Binding ≤ 10μM
CLAT-2-E Choline Acetylase (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.42 Binding ≤ 10μM
HRH3-2-E Histamine H3 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 350 0.32 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 1995 0.29 Binding ≤ 10μM
Q9JKC1-1-E Butyrylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 7600 0.26 Binding ≤ 10μM
Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 640 0.31 Binding ≤ 10μM
ACES-1-E Acetylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 43 0.37 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) 4.10 12.57 -50.55 1 4 1 40 380.508 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N'-bis(1,2,3,4-tetrahydroacridin-9-yl)butane-1,4-diamine N,N'-bis(1,2,3,4-tetrahydroacrid…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-2-E Acetylcholinesterase (cluster #2 Of 12), Eukaryotic Eukaryotes 157 0.28 Binding ≤ 10μM
Q9JKC1-1-E Butyrylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 252 0.27 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) 7.08 14.01 -59.96 4 4 2 52 452.646 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N'-bis(1,2,3,4-tetrahydroacridin-9-yl)ethane-1,2-diamine N,N'-bis(1,2,3,4-tetrahydroacrid…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-2-E Acetylcholinesterase (cluster #2 Of 12), Eukaryotic Eukaryotes 711 0.27 Binding ≤ 10μM
Q9JKC1-1-E Butyrylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 102 0.31 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) 6.54 11.97 -10.6 2 4 0 50 422.576 5 ↓
Mid Mid (pH 6-8) 6.54 12.21 -32.59 3 4 1 51 423.584 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC009842 DNC009842

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-2-E Acetylcholinesterase (cluster #2 Of 12), Eukaryotic Eukaryotes 2 0.33 Binding ≤ 10μM
BACE1-2-E Beta-secretase 1 (cluster #2 Of 4), Eukaryotic Eukaryotes 7500 0.19 Binding ≤ 10μM
CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 2 0.33 Binding ≤ 10μM
Q9JKC1-1-E Butyrylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 149 0.26 Binding ≤ 10μM
Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.33 Binding ≤ 10μM
GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRA5-3-E GABA Receptor Alpha-5 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRA6-3-E GABA Receptor Alpha-6 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRB1-1-E GABA Receptor Beta-1 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRB2-1-E GABA Receptor Beta-2 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRD-1-E GABA Receptor Delta Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRE-1-E GABA Receptor Epsilon Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRG1-2-E GABA Receptor Gamma-1 Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRG3-1-E GABA Receptor Gamma-3 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRP-1-E GABA Receptor Pi Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.20 Functional ≤ 10μM
GBRT-1-E GABA Receptor Theta Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.20 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) 8.47 17.21 -55.47 4 4 2 52 494.727 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: bis(7)-Tacrine bis(7)-Tacrine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-2-E Acetylcholinesterase (cluster #2 Of 12), Eukaryotic Eukaryotes 31 0.27 Binding ≤ 10μM
Q9JKC1-1-E Butyrylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 155 0.24 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) 8.96 17.91 -55.2 4 4 2 52 522.781 12 ↓

Analogs

967938
967938

Draw Identity 99% 90% 80% 70%

Popular Name: Rivastigmine Rivastigmine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 2250 0.44 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 1600 0.45 Binding ≤ 10μM
Q9JKC1-1-E Butyrylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 350 0.50 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) 2.28 8.58 -39.45 1 4 1 34 251.35 5 ↓

Analogs

518852
518852
3881813
3881813
4026621
4026621
4102420
4102420
4102421
4102421

Draw Identity 99% 90% 80% 70%

Popular Name: Galanthamine hydrobromide Galanthamine hydrobromide

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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 500 0.42 Binding ≤ 10μM
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 920 0.40 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 8404 0.34 Binding ≤ 10μM
Q9JKC1-1-E Butyrylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 5900 0.35 Binding ≤ 10μM
Q9N1N9-1-E Butyrylcholinesterase (cluster #1 Of 2), Eukaryotic Eukaryotes 8500 0.34 Binding ≤ 10μM
ACES-1-E Acetylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.40 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) 1.54 4.72 -50.25 2 4 1 43 288.367 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,2,3,4-tetrahydroacridin-10-ium-9-yl-[6-(1,2,3,4-tetrahydroacridin-10-ium-9-ylamino)hexyl]amine 1,2,3,4-tetrahydroacridin-10-ium…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-2-E Acetylcholinesterase (cluster #2 Of 12), Eukaryotic Eukaryotes 4 0.33 Binding ≤ 10μM
CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 83 0.28 Binding ≤ 10μM
Q9JKC1-1-E Butyrylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 119 0.27 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) 8.08 15.57 -57.18 4 4 2 52 480.7 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: PHENSERINE PHENSERINE

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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 4 0.47 Binding ≤ 10μM
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 12 0.44 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 1560 0.33 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 2500 0.31 Binding ≤ 10μM
Q9JKC1-1-E Butyrylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 104 0.39 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

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: c1ccc-2c(c1)CCc3c2nc4ccccc4c3N c1ccc-2c(c1)CCc3c2nc4ccccc4c3N

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-2-E Acetylcholinesterase (cluster #2 Of 12), Eukaryotic Eukaryotes 4000 0.40 Binding ≤ 10μM
CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 3300 0.40 Binding ≤ 10μM
Q9JKC1-1-E Butyrylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 1180 0.44 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 4600 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) 3.65 -1.13 -24.13 3 2 1 40 247.321 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: PHYSOSTIGMINE SALICYLATE PHYSOSTIGMINE SALICYLATE

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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 80 0.50 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 280 0.46 Binding ≤ 10μM
Q9JKC1-1-E Butyrylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.57 Binding ≤ 10μM
ACES-1-E Acetylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 128 0.48 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 6310 0.36 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) 1.90 -0.07 -7.08 1 5 0 48 275.352 2 ↓
Mid Mid (pH 6-8) 1.90 2.61 -39.01 2 5 1 50 276.36 2 ↓
Lo Low (pH 4.5-6) 1.90 4.54 -76.78 3 5 2 51 277.368 2 ↓

Parameters Provided:

target.name = Q9JKC1-1-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 'Q9JKC1-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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