UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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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) -1.02 1.09 -50.91 8 11 0 195 472.498 3
Hi High (pH 8-9.5) -1.02 0.91 -233.58 5 11 -3 199 469.474 3
Hi High (pH 8-9.5) -1.02 -0.07 -134.39 6 11 -2 196 470.482 3

Analogs

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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) -1.02 1.22 -44.1 8 11 0 195 472.498 3
Hi High (pH 8-9.5) -1.02 3.03 -232.42 5 11 -3 199 469.474 3
Hi High (pH 8-9.5) -1.02 2.04 -134.98 6 11 -2 196 470.482 3

Analogs

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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) -1.02 0.98 -51.74 8 11 0 195 472.498 3
Hi High (pH 8-9.5) -1.02 1.4 -234.74 5 11 -3 199 469.474 3
Hi High (pH 8-9.5) -1.02 0.43 -134.68 6 11 -2 196 470.482 3

Analogs

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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

Analogs

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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

Analogs

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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
Hi High (pH 8-9.5) 1.85 5.76 -19.81 1 4 0 60 212.245 5

Analogs

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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
Hi High (pH 8-9.5) 2.96 7.04 -31.07 3 3 1 38 292.406 2

Analogs

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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) 0.83 3.87 -85.43 4 3 2 44 159.277 5
Ref Reference (pH 7) 0.96 3.81 -84.7 4 3 2 42 159.277 6
Hi High (pH 8-9.5) 0.83 1.1 -29.12 3 3 1 43 158.269 5

Analogs

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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) 1.06 0.98 -41.93 5 4 1 55 207.301 2
Mid Mid (pH 6-8) 1.06 1.74 -57.59 6 4 0 56 208.309 2

Analogs

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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) 1.06 1.12 -44.77 5 4 1 55 207.301 2
Mid Mid (pH 6-8) 1.06 1.86 -64.12 6 4 0 56 208.309 2

Analogs

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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) 1.06 1.08 -44.8 5 4 1 55 207.301 2
Mid Mid (pH 6-8) 1.06 1.81 -59.12 6 4 0 56 208.309 2

Analogs

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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) 1.06 1.02 -44.44 5 4 1 55 207.301 2
Mid Mid (pH 6-8) 1.06 1.77 -57.99 6 4 0 56 208.309 2

Analogs

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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) 3.05 6.3 -5.88 3 2 0 38 196.253 1
Lo Low (pH 4.5-6) 3.05 6.09 -49.79 4 2 1 40 197.261 1

Analogs

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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

Analogs

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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

Analogs

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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) 1.22 0.35 -5.83 2 3 0 49 152.128 0
Hi High (pH 8-9.5) 1.22 1.1 -37.83 1 3 -1 52 151.12 0
Hi High (pH 8-9.5) 1.22 1.19 -48.98 1 3 -1 52 151.12 0

Analogs

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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

Analogs

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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

Analogs

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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

Analogs

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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) 0.82 2.88 -43.74 3 3 1 54 158.221 3
Mid Mid (pH 6-8) 0.82 2.66 -3.39 2 3 0 52 157.213 3

Analogs

15977263
15977263

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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) 1.39 3.44 -39.55 0 2 -1 40 139.174 0
Ref Reference (pH 7) 1.39 5 -49.19 0 2 -1 40 139.174 0
Mid Mid (pH 6-8) 0.81 3.41 -7.64 0 2 0 34 140.182 1

Analogs

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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) 0.86 0.29 -5.6 3 3 0 55 161.99 0
Ref Reference (pH 7) 0.41 0.83 -32.98 3 3 1 52 162.998 0
Mid Mid (pH 6-8) 0.86 0.32 -4 3 3 0 55 161.99 0

Analogs

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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

Analogs

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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

Analogs

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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) 3.62 8.4 -11.97 1 7 0 81 426.856 4

Analogs

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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) 0.95 2.3 -30.64 0 5 -1 82 139.09 1
Mid Mid (pH 6-8) 0.95 1.57 -10.71 1 5 0 79 140.098 1
Lo Low (pH 4.5-6) 0.95 1.8 -37.83 2 5 1 80 141.106 1

Analogs

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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) -0.60 3.93 -38.38 3 3 0 68 157.213 6
Hi High (pH 8-9.5) -0.60 3.58 -44.29 2 3 -1 66 156.205 6

Analogs

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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

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KAP2-1-E CAMP-dependent Protein Kinase Type II-alpha Regulatory Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.23 Binding ≤ 10μM
KAPCA-1-E CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 10000 0.23 Binding ≤ 10μM
KAPCB-1-E CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.23 Binding ≤ 10μM
MAPK2-1-E MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 6300 0.23 Binding ≤ 10μM
P2RY1-1-E Purinergic Receptor P2Y1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2800 0.25 Binding ≤ 10μM
P2RX1-1-E P2X Purinoceptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 56 0.33 Functional ≤ 10μM
P2RX2-1-E P2X Purinoceptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1400 0.26 Functional ≤ 10μM
P2RX3-1-E P2X Purinoceptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 340 0.29 Functional ≤ 10μM
P2RX4-1-E P2X Purinoceptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.28 Functional ≤ 10μM
P2RX5-1-E P2X Purinoceptor 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.27 Functional ≤ 10μM
P2RX6-1-E P2X Purinoceptor 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.27 Functional ≤ 10μM
P2RY1-1-E P2Y Purinoceptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 7200 0.23 Functional ≤ 10μM
P2RY2-1-E Purinergic Receptor P2Y2 (cluster #1 Of 1), Eukaryotic Eukaryotes 96 0.32 Functional ≤ 10μM
P2RY4-1-E Pyrimidinergic Receptor P2Y4 (cluster #1 Of 1), Eukaryotic Eukaryotes 1800 0.26 Functional ≤ 10μM
P2Y11-1-E Purinergic Receptor P2Y11 (cluster #1 Of 1), Eukaryotic Eukaryotes 3300 0.25 Functional ≤ 10μM
P2Y12-1-E Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic Eukaryotes 3190 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KAPCA_MOUSE P05132 CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Mouse 10000 0.23 Binding ≤ 10μM
KAPCB_MOUSE P68181 CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit, Mouse 10000 0.23 Binding ≤ 10μM
KAP2_BOVIN P00515 CAMP-dependent Protein Kinase Type II-alpha Regulatory Subunit, Bovin 10000 0.23 Binding ≤ 10μM
MAPK2_HUMAN P49137 MAP Kinase-activated Protein Kinase 2, Human 2800 0.25 Binding ≤ 10μM
P2RY1_HUMAN P47900 Purinergic Receptor P2Y1, Human 1500 0.26 Binding ≤ 10μM
P2RX1_HUMAN P51575 P2X Purinoceptor 1, Human 56 0.33 Functional ≤ 10μM
P2RX2_RAT P49653 P2X Purinoceptor 2, Rat 1400 0.26 Functional ≤ 10μM
P2RX3_HUMAN P56373 P2X Purinoceptor 3, Human 340 0.29 Functional ≤ 10μM
P2RX4_RAT P51577 P2X Purinoceptor 4, Rat 1000 0.27 Functional ≤ 10μM
P2RX4_HUMAN Q99571 P2X Purinoceptor 4, Human 500 0.28 Functional ≤ 10μM
P2RX5_RAT P51578 P2X Purinoceptor 5, Rat 1000 0.27 Functional ≤ 10μM
P2RX6_RAT P51579 P2X Purinoceptor 6, Rat 1000 0.27 Functional ≤ 10μM
P2RY1_HUMAN P47900 Purinergic Receptor P2Y1, Human 14 0.35 Functional ≤ 10μM
P2Y11_HUMAN Q96G91 Purinergic Receptor P2Y11, Human 3300 0.25 Functional ≤ 10μM
P2Y12_RAT Q9EPX4 Purinergic Receptor P2Y12, Rat 3190 0.25 Functional ≤ 10μM
P2RY2_HUMAN P41231 Purinergic Receptor P2Y2, Human 230 0.30 Functional ≤ 10μM
P2RY4_RAT O35811 Pyrimidinergic Receptor P2Y4, Rat 1800 0.26 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

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2RY1-1-E P2Y Purinoceptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.39 Functional ≤ 10μM
P2RY1-1-E P2Y Purinoceptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 590 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P2RY1_RAT P49651 Purinergic Receptor P2Y1, Rat 590 0.28 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

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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

Analogs

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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

Analogs

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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) -1.61 0.81 -61.12 6 11 -1 190 471.49 3
Hi High (pH 8-9.5) -2.34 1.43 -128.68 5 11 -2 193 470.482 2
Hi High (pH 8-9.5) -2.34 0.44 -62.12 6 11 -1 190 471.49 2

Analogs

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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) -1.61 0.52 -60.95 6 11 -1 190 471.49 3
Hi High (pH 8-9.5) -2.34 0.24 -67.06 6 11 -1 190 471.49 2
Hi High (pH 8-9.5) -2.34 1.24 -134.53 5 11 -2 193 470.482 2

Analogs

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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) -1.61 2.24 -60.41 6 11 -1 190 471.49 3
Hi High (pH 8-9.5) -2.34 3.4 -130.68 5 11 -2 193 470.482 2
Hi High (pH 8-9.5) -2.34 2.41 -65.46 6 11 -1 190 471.49 2

Analogs

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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) -1.61 0.83 -53.04 6 11 -1 190 471.49 3
Hi High (pH 8-9.5) -2.34 1.4 -138.99 5 11 -2 193 470.482 2
Hi High (pH 8-9.5) -2.34 0.4 -73.37 6 11 -1 190 471.49 2

Analogs

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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

Analogs

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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) 0.37 2.39 -49.07 0 3 -1 53 140.093 1
Lo Low (pH 4.5-6) 0.37 2.82 -57.88 1 3 0 54 141.101 1

Analogs

12404813
12404813
39268945
39268945

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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) 0.60 2.83 -44.18 1 4 -1 69 179.13 1
Hi High (pH 8-9.5) 1.52 5.06 -94.22 7 8 2 126 425.924 4

Analogs

2384757
2384757
2389466
2389466

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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) 5.92 0.83 -56.21 1 6 -1 87 458.534 9

Analogs

2389466
2389466
1576236
1576236

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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) 5.92 0.84 -55.16 1 6 -1 87 458.534 9

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GABR1-2-E GABA-B Receptor 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 60 1.44 Binding ≤ 10μM
GABR2-2-E GABA-B Receptor 2 (cluster #2 Of 3), Eukaryotic Eukaryotes 60 1.44 Binding ≤ 10μM
GBRA1-7-E GABA Receptor Alpha-1 Subunit (cluster #7 Of 8), Eukaryotic Eukaryotes 10000 1.00 Binding ≤ 10μM
GBRA2-8-E GABA Receptor Alpha-2 Subunit (cluster #8 Of 8), Eukaryotic Eukaryotes 25 1.52 Binding ≤ 10μM
GBRA3-8-E GABA Receptor Alpha-3 Subunit (cluster #8 Of 8), Eukaryotic Eukaryotes 25 1.52 Binding ≤ 10μM
GBRA4-7-E GABA Receptor Alpha-4 Subunit (cluster #7 Of 7), Eukaryotic Eukaryotes 25 1.52 Binding ≤ 10μM
GBRA5-8-E GABA Receptor Alpha-5 Subunit (cluster #8 Of 8), Eukaryotic Eukaryotes 25 1.52 Binding ≤ 10μM
GBRA6-7-E GABA Receptor Alpha-6 Subunit (cluster #7 Of 8), Eukaryotic Eukaryotes 25 1.52 Binding ≤ 10μM
GBRB1-6-E GABA Receptor Beta-1 Subunit (cluster #6 Of 6), Eukaryotic Eukaryotes 200 1.34 Binding ≤ 10μM
GBRB2-5-E GABA Receptor Beta-2 Subunit (cluster #5 Of 7), Eukaryotic Eukaryotes 200 1.34 Binding ≤ 10μM
GBRB3-4-E GABA Receptor Beta-3 Subunit (cluster #4 Of 6), Eukaryotic Eukaryotes 200 1.34 Binding ≤ 10μM
GBRD-3-E GABA Receptor Delta Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 200 1.34 Binding ≤ 10μM
GBRE-3-E GABA Receptor Epsilon Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 200 1.34 Binding ≤ 10μM
GBRG1-6-E GABA Receptor Gamma-1 Subunit (cluster #6 Of 7), Eukaryotic Eukaryotes 200 1.34 Binding ≤ 10μM
GBRG2-6-E GABA Receptor Gamma-2 Subunit (cluster #6 Of 7), Eukaryotic Eukaryotes 200 1.34 Binding ≤ 10μM
GBRG3-7-E GABA Receptor Gamma-3 Subunit (cluster #7 Of 7), Eukaryotic Eukaryotes 200 1.34 Binding ≤ 10μM
GBRP-3-E GABA Receptor Pi Subunit (cluster #3 Of 6), Eukaryotic Eukaryotes 200 1.34 Binding ≤ 10μM
GBRT-5-E GABA Receptor Theta Subunit (cluster #5 Of 5), Eukaryotic Eukaryotes 200 1.34 Binding ≤ 10μM
S6A11-1-E GABA Transporter 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 7000 1.03 Binding ≤ 10μM
S6A13-1-E GABA Transporter 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 1.06 Binding ≤ 10μM
SC6A1-2-E GABA Transporter 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 5000 1.06 Binding ≤ 10μM
GABR1-1-E GABA-B Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 1.15 Functional ≤ 10μM
GBRA1-5-E GABA Receptor Alpha-1 Subunit (cluster #5 Of 5), Eukaryotic Eukaryotes 1450 1.17 Functional ≤ 10μM
GBRA2-4-E GABA Receptor Alpha-2 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 1450 1.17 Functional ≤ 10μM
GBRA3-4-E GABA Receptor Alpha-3 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 1450 1.17 Functional ≤ 10μM
GBRA4-4-E GABA Receptor Alpha-4 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 1450 1.17 Functional ≤ 10μM
GBRA5-4-E GABA Receptor Alpha-5 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 3000 1.10 Functional ≤ 10μM
GBRA6-4-E GABA Receptor Alpha-6 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 1500 1.16 Functional ≤ 10μM
GBRB3-2-E GABA Receptor Beta-3 Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3000 1.10 Functional ≤ 10μM
GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3000 1.10 Functional ≤ 10μM
GBRR1-4-E GABA Receptor Rho-1 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 800 1.22 Functional ≤ 10μM
GBRR2-2-E GABA Receptor Rho-2 Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 1700 1.15 Functional ≤ 10μM
GBRR3-1-E GABA Receptor Rho-3 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 1.15 Functional ≤ 10μM
S6A11-2-E GABA Transporter 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 3000 1.10 Functional ≤ 10μM
S6A12-1-E Betaine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 1.10 Functional ≤ 10μM
S6A13-2-E GABA Transporter 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 3000 1.10 Functional ≤ 10μM
SC6A1-1-E GABA Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 1.10 Functional ≤ 10μM
Z104301-3-O GABA-A Receptor; Anion Channel (cluster #3 Of 8), Other Other 49 1.46 Binding ≤ 10μM
Z50597-3-O Rattus Norvegicus (cluster #3 Of 5), Other Other 8600 1.01 Binding ≤ 10μM
Z50597-7-O Rattus Norvegicus (cluster #7 Of 12), Other Other 70 1.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 200 1.34 Binding ≤ 1μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 200 1.34 Binding ≤ 1μM
GBRA2_RAT P23576 GABA Receptor Alpha-2 Subunit, Rat 22 1.53 Binding ≤ 1μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 200 1.34 Binding ≤ 1μM
GBRA4_HUMAN P48169 GABA Receptor Alpha-4 Subunit, Human 200 1.34 Binding ≤ 1μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 200 1.34 Binding ≤ 1μM
GBRA6_HUMAN Q16445 GABA Receptor Alpha-6 Subunit, Human 200 1.34 Binding ≤ 1μM
GBRB1_HUMAN P18505 GABA Receptor Beta-1 Subunit, Human 200 1.34 Binding ≤ 1μM
GBRB2_HUMAN P47870 GABA Receptor Beta-2 Subunit, Human 200 1.34 Binding ≤ 1μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 200 1.34 Binding ≤ 1μM
GBRD_HUMAN O14764 GABA Receptor Delta Subunit, Human 200 1.34 Binding ≤ 1μM
GBRE_HUMAN P78334 GABA Receptor Epsilon Subunit, Human 200 1.34 Binding ≤ 1μM
GBRG1_RAT P23574 GABA Receptor Gamma-1 Subunit, Rat 33 1.50 Binding ≤ 1μM
GBRG1_HUMAN Q8N1C3 GABA Receptor Gamma-1 Subunit, Human 200 1.34 Binding ≤ 1μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 200 1.34 Binding ≤ 1μM
GBRG3_HUMAN Q99928 GABA Receptor Gamma-3 Subunit, Human 200 1.34 Binding ≤ 1μM
GBRP_HUMAN O00591 GABA Receptor Pi Subunit, Human 200 1.34 Binding ≤ 1μM
GBRT_HUMAN Q9UN88 GABA Receptor Theta Subunit, Human 200 1.34 Binding ≤ 1μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 100 1.40 Binding ≤ 1μM
GABR1_RAT Q9Z0U4 GABA-B Receptor 1, Rat 17 1.55 Binding ≤ 1μM
GABR1_HUMAN Q9UBS5 GABA-B Receptor 1, Human 25 1.52 Binding ≤ 1μM
GABR2_RAT O88871 GABA-B Receptor 2, Rat 17 1.55 Binding ≤ 1μM
GABR2_HUMAN O75899 GABA-B Receptor 2, Human 25 1.52 Binding ≤ 1μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 200 1.34 Binding ≤ 10μM
GBRA1_RAT P62813 GABA Receptor Alpha-1 Subunit, Rat 10000 1.00 Binding ≤ 10μM
GBRA2_RAT P23576 GABA Receptor Alpha-2 Subunit, Rat 22 1.53 Binding ≤ 10μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 200 1.34 Binding ≤ 10μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 200 1.34 Binding ≤ 10μM
GBRA4_HUMAN P48169 GABA Receptor Alpha-4 Subunit, Human 200 1.34 Binding ≤ 10μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 200 1.34 Binding ≤ 10μM
GBRA6_HUMAN Q16445 GABA Receptor Alpha-6 Subunit, Human 200 1.34 Binding ≤ 10μM
GBRB1_HUMAN P18505 GABA Receptor Beta-1 Subunit, Human 200 1.34 Binding ≤ 10μM
GBRB2_HUMAN P47870 GABA Receptor Beta-2 Subunit, Human 200 1.34 Binding ≤ 10μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 200 1.34 Binding ≤ 10μM
GBRD_HUMAN O14764 GABA Receptor Delta Subunit, Human 200 1.34 Binding ≤ 10μM
GBRE_HUMAN P78334 GABA Receptor Epsilon Subunit, Human 200 1.34 Binding ≤ 10μM
GBRG1_HUMAN Q8N1C3 GABA Receptor Gamma-1 Subunit, Human 200 1.34 Binding ≤ 10μM
GBRG1_RAT P23574 GABA Receptor Gamma-1 Subunit, Rat 33 1.50 Binding ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 200 1.34 Binding ≤ 10μM
GBRG3_HUMAN Q99928 GABA Receptor Gamma-3 Subunit, Human 200 1.34 Binding ≤ 10μM
GBRP_HUMAN O00591 GABA Receptor Pi Subunit, Human 200 1.34 Binding ≤ 10μM
GBRT_HUMAN Q9UN88 GABA Receptor Theta Subunit, Human 200 1.34 Binding ≤ 10μM
SC6A1_HUMAN P30531 GABA Transporter 1, Human 5000 1.06 Binding ≤ 10μM
SC6A1_RAT P23978 GABA Transporter 1, Rat 1620 1.16 Binding ≤ 10μM
S6A13_RAT P31646 GABA Transporter 2, Rat 5000 1.06 Binding ≤ 10μM
S6A11_HUMAN P48066 GABA Transporter 3, Human 7000 1.03 Binding ≤ 10μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 100 1.40 Binding ≤ 10μM
GABR1_HUMAN Q9UBS5 GABA-B Receptor 1, Human 25 1.52 Binding ≤ 10μM
GABR1_RAT Q9Z0U4 GABA-B Receptor 1, Rat 17 1.55 Binding ≤ 10μM
GABR2_RAT O88871 GABA-B Receptor 2, Rat 17 1.55 Binding ≤ 10μM
GABR2_HUMAN O75899 GABA-B Receptor 2, Human 25 1.52 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 8600 1.01 Binding ≤ 10μM
S6A12_RAT P48056 Betaine Transporter, Rat 2000 1.14 Functional ≤ 10μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 1450 1.17 Functional ≤ 10μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 1450 1.17 Functional ≤ 10μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 1450 1.17 Functional ≤ 10μM
GBRA4_HUMAN P48169 GABA Receptor Alpha-4 Subunit, Human 1450 1.17 Functional ≤ 10μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 1450 1.17 Functional ≤ 10μM
GBRA6_HUMAN Q16445 GABA Receptor Alpha-6 Subunit, Human 1450 1.17 Functional ≤ 10μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 1500 1.16 Functional ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 1500 1.16 Functional ≤ 10μM
GBRR1_HUMAN P24046 GABA Receptor Rho-1 Subunit, Human 1190 1.18 Functional ≤ 10μM
GBRR2_HUMAN P28476 GABA Receptor Rho-2 Subunit, Human 1700 1.15 Functional ≤ 10μM
GBRR3_HUMAN A8MPY1 GABA Receptor Rho-3 Subunit, Human 1700 1.15 Functional ≤ 10μM
SC6A1_RAT P23978 GABA Transporter 1, Rat 2000 1.14 Functional ≤ 10μM
S6A13_RAT P31646 GABA Transporter 2, Rat 2000 1.14 Functional ≤ 10μM
S6A11_RAT P31647 GABA Transporter 3, Rat 2000 1.14 Functional ≤ 10μM
GABR1_HUMAN Q9UBS5 GABA-B Receptor 1, Human 1700 1.15 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 2000 1.14 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) -1.10 0.98 -62.79 3 3 0 68 103.121 3

Analogs

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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) 0.35 0.74 -38.56 4 2 1 48 152.217 3
Hi High (pH 8-9.5) 0.35 0.44 -4.06 3 2 0 46 151.209 3

Analogs

39268948
39268948
6658368
6658368

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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) 2.09 3.29 -43.2 1 4 -1 69 195.585 1

Analogs

39959783
39959783

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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) 2.97 2.91 -51.65 0 5 -1 69 366.437 7

Analogs

39959783
39959783

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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) 2.97 2.88 -50.4 0 5 -1 69 366.437 7

Analogs

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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) -0.17 4.48 -39.43 2 3 0 57 165.192 4

Analogs

2384760
2384760

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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) 3.10 -3.05 -58.14 3 7 -1 121 353.354 7

Analogs

1576230
1576230

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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) 3.10 -3.05 -58.12 3 7 -1 121 353.354 7

Analogs

4534300
4534300

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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) 0.53 3.24 -51.12 1 7 -1 105 246.239 7

Parameters Provided:

page.format = targets
page.num = 1
catalog.name = struchembb
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  WHERE c.free = 1 AND c.short_name LIKE 'struchembb' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

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