UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 98 0.75 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) 1.79 2.2 -45.61 3 3 1 50 199.661 3

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 13 0.79 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) 2.16 4.08 -40.96 2 3 1 39 213.688 4

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACH10-1-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ACHA-2-E Acetylcholine Receptor Protein Alpha Chain (cluster #2 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ACHA2-2-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 17 0.91 Binding ≤ 10μM
ACHA3-2-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #2 Of 5), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ACHA4-3-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 2 1.01 Binding ≤ 10μM
ACHA5-2-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ACHA6-2-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #2 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ACHA7-2-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ACHA9-2-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ACHB-4-E Acetylcholine Receptor Protein Beta Chain (cluster #4 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ACHB2-2-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 17 0.91 Binding ≤ 10μM
ACHB3-2-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #2 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ACHB4-3-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #3 Of 7), Eukaryotic Eukaryotes 17 0.91 Binding ≤ 10μM
ACHD-3-E Acetylcholine Receptor Protein Delta Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 700 0.72 Binding ≤ 10μM
ACHA3-3-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 700 0.72 Functional ≤ 10μM
ACHA7-2-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 8900 0.59 Functional ≤ 10μM
Z104281-2-O Neuronal Acetylcholine Receptor; Alpha3/beta2 (cluster #2 Of 2), Other Other 0 0.00 Binding ≤ 10μM
Z104283-2-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #2 Of 4), Other Other 700 0.72 Binding ≤ 10μM
Z104286-2-O Neuronal Acetylcholine Receptor; Alpha2/beta2 (cluster #2 Of 2), Other Other 0 0.00 Binding ≤ 10μM
Z104287-3-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #3 Of 3), Other Other 72 0.83 Binding ≤ 10μM
Z104287-3-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #3 Of 3), Other Other 74 0.83 Binding ≤ 10μM
Z104289-2-O Neuronal Acetylcholine Receptor; Alpha4/beta4 (cluster #2 Of 2), Other Other 7 0.95 Binding ≤ 10μM
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 0 0.00 Binding ≤ 10μM
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 2 1.01 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 3 0.99 Functional ≤ 10μM
Z80175-1-O IMR-32 (Neuroblastoma Cells) (cluster #1 Of 2), Other Other 700 0.72 Functional ≤ 10μM
Z81074-1-O K177cell Line (cluster #1 Of 1), Other Other 700 0.72 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) 0.83 -2.56 -40.53 2 3 1 38 165.216 3
Lo Low (pH 4.5-6) 0.83 -2.45 -88.84 3 3 2 39 166.224 3

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHA4-3-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 2 0.68 Binding ≤ 10μM
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 2 0.68 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) 0.63 1.67 -45.32 2 5 1 51 252.338 5
Lo Low (pH 4.5-6) 0.63 1.96 -89.09 3 5 2 52 253.346 5

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 2 0.68 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) 1.86 3.88 -43.87 2 4 1 42 250.366 4
Lo Low (pH 4.5-6) 1.86 4.17 -87.91 3 4 2 43 251.374 4

Analogs

13704072
13704072

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 220 0.72 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) 1.65 2.98 -44.64 2 3 1 39 199.661 2

Analogs

13704068
13704068

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 220 0.72 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) 1.65 2.98 -43.56 2 3 1 39 199.661 2

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHA2-2-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 320 0.65 Binding ≤ 10μM
ACHA3-2-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #2 Of 5), Eukaryotic Eukaryotes 8 0.81 Binding ≤ 10μM
ACHA4-3-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 220 0.67 Binding ≤ 10μM
ACHA7-2-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 1530 0.58 Binding ≤ 10μM
ACHB2-2-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 8 0.81 Binding ≤ 10μM
ACHB4-3-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #3 Of 7), Eukaryotic Eukaryotes 320 0.65 Binding ≤ 10μM
ACHD-3-E Acetylcholine Receptor Protein Delta Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
Z104283-2-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #2 Of 4), Other Other 750 0.61 Binding ≤ 10μM
Z104287-3-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #3 Of 3), Other Other 1400 0.59 Binding ≤ 10μM
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 0 0.00 Binding ≤ 10μM
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 2 0.87 Binding ≤ 10μM
Z104283-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 2), Other Other 750 0.61 Functional ≤ 10μM
Z81074-1-O K177cell Line (cluster #1 Of 1), Other Other 750 0.61 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) 1.34 0.08 -37.62 1 3 1 26 193.27 3

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 1300 0.55 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) 2.04 3.79 -37.59 1 4 1 39 228.703 4
Hi High (pH 8-9.5) 2.04 1.24 -5.87 0 4 0 38 227.695 4

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 0 0.00 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) 1.41 2.38 -41.47 2 4 1 48 209.269 5
Lo Low (pH 4.5-6) 1.41 2.8 -94.02 3 4 2 49 210.277 5

Analogs

13704014
13704014

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHA4-3-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 191 0.72 Binding ≤ 10μM
Z104283-2-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #2 Of 4), Other Other 204 0.72 Binding ≤ 10μM
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 190 0.72 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) 0.75 3.1 -46.36 2 3 1 39 179.243 2
Lo Low (pH 4.5-6) 0.75 3.38 -91.65 3 3 2 40 180.251 2

Analogs

13704010
13704010

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHA4-3-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 191 0.72 Binding ≤ 10μM
Z104283-2-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #2 Of 4), Other Other 204 0.72 Binding ≤ 10μM
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 190 0.72 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) 0.75 3.1 -46.38 2 3 1 39 179.243 2
Lo Low (pH 4.5-6) 0.75 3.38 -91.68 3 3 2 40 180.251 2

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHD-3-E Acetylcholine Receptor Protein Delta Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 0 0.00 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) 2.06 3.43 -40.62 2 3 1 39 291.112 3

Analogs

18379
18379

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHD-3-E Acetylcholine Receptor Protein Delta Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 17 0.78 Binding ≤ 10μM
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 19 0.77 Binding ≤ 10μM
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 39 0.74 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 1100 0.60 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) 1.32 4 -39.9 2 3 1 39 193.27 3
Lo Low (pH 4.5-6) 1.32 4.26 -84.98 3 3 2 40 194.278 3

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHA2-2-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 4 0.56 Binding ≤ 10μM
ACHA3-2-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #2 Of 5), Eukaryotic Eukaryotes 14 0.52 Binding ≤ 10μM
ACHA4-3-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 2000 0.38 Binding ≤ 10μM
ACHB2-2-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 4 0.56 Binding ≤ 10μM
ACHB4-3-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #3 Of 7), Eukaryotic Eukaryotes 3700 0.36 Binding ≤ 10μM
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 1 0.60 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) 2.87 10.13 -37.67 1 3 1 27 291.39 6
Lo Low (pH 4.5-6) 2.87 10.4 -90.88 2 3 2 28 292.398 6

Analogs

13704006
13704006

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHA4-3-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 240 0.66 Binding ≤ 10μM
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 240 0.66 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) 1.57 3.58 -44.15 2 3 1 39 213.688 2

Analogs

13704002
13704002

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHA4-3-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 240 0.66 Binding ≤ 10μM
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 240 0.66 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) 1.57 3.58 -44.12 2 3 1 39 213.688 2

Analogs

4638275
4638275

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHA4-3-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 100 0.82 Binding ≤ 10μM
Z104283-2-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #2 Of 4), Other Other 209 0.78 Binding ≤ 10μM
Z104283-2-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #2 Of 4), Other Other 449 0.74 Binding ≤ 10μM
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 100 0.82 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) 0.83 2.47 -45.43 2 3 1 39 165.216 2
Lo Low (pH 4.5-6) 0.83 2.75 -89.25 3 3 2 40 166.224 2

Analogs

3932135
3932135

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHA4-3-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 100 0.82 Binding ≤ 10μM
Z104283-2-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #2 Of 4), Other Other 45 0.86 Binding ≤ 10μM
Z104283-2-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #2 Of 4), Other Other 209 0.78 Binding ≤ 10μM
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 100 0.82 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) 0.83 2.44 -46.27 2 3 1 39 165.216 2
Lo Low (pH 4.5-6) 0.83 2.72 -90.43 3 3 2 40 166.224 2

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 500 0.59 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) 0.84 1.73 -45.21 2 4 1 42 208.285 3
Lo Low (pH 4.5-6) 0.84 2.01 -91.88 3 4 2 43 209.293 3

Analogs

26717002
26717002

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACH10-1-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ACHA-2-E Acetylcholine Receptor Protein Alpha Chain (cluster #2 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ACHA2-2-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ACHA2-2-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 181 0.73 Binding ≤ 10μM
ACHA3-2-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #2 Of 5), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ACHA3-2-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #2 Of 5), Eukaryotic Eukaryotes 3680 0.59 Binding ≤ 10μM
ACHA4-3-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ACHA4-3-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 188 0.72 Binding ≤ 10μM
ACHA5-2-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ACHA6-2-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #2 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ACHA7-2-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ACHA9-2-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ACHD-3-E Acetylcholine Receptor Protein Delta Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 0 0.00 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) 1.11 -1.94 -44.73 2 3 1 38 183.206 3

Analogs

6525315
6525315

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHD-3-E Acetylcholine Receptor Protein Delta Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 0 0.00 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) 1.12 2.18 -44.24 2 3 1 39 183.206 3

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 0 0.00 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) 0.12 -2.88 -43.33 2 4 1 51 166.204 3

Analogs

6562
6562

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHD-3-E Acetylcholine Receptor Protein Delta Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 39 0.74 Binding ≤ 10μM
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 39 0.74 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) 1.32 3.95 -39.66 2 3 1 39 193.27 3
Lo Low (pH 4.5-6) 1.32 4.22 -85.01 3 3 2 40 194.278 3

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHA2-2-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 750 0.54 Binding ≤ 10μM
ACHA3-2-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #2 Of 5), Eukaryotic Eukaryotes 8 0.71 Binding ≤ 10μM
ACHA4-3-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 710 0.54 Binding ≤ 10μM
ACHB2-2-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 8 0.71 Binding ≤ 10μM
ACHB4-3-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #3 Of 7), Eukaryotic Eukaryotes 750 0.54 Binding ≤ 10μM
Z104287-3-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #3 Of 3), Other Other 6800 0.45 Binding ≤ 10μM
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 2 0.76 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) 1.09 6.7 -35.99 1 3 1 27 217.292 3
Lo Low (pH 4.5-6) 1.09 6.97 -87.3 2 3 2 28 218.3 3

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 500 0.63 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) 0.47 0.8 -45.46 2 4 1 42 194.258 2
Lo Low (pH 4.5-6) 0.47 1.09 -91.35 3 4 2 43 195.266 2

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 1010 0.60 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) 1.52 4.51 -36.8 2 3 1 39 193.27 5
Lo Low (pH 4.5-6) 1.52 4.93 -85.92 3 3 2 40 194.278 5

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 273 0.61 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) 2.34 6.26 -34.26 1 3 1 27 272.166 4
Hi High (pH 8-9.5) 2.34 3.93 -3.86 0 3 0 25 271.158 4

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 304 0.61 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) 2.41 6.08 -36.62 1 3 1 27 227.715 4
Hi High (pH 8-9.5) 2.41 3.75 -4.79 0 3 0 25 226.707 4

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 394 0.60 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) 2.54 6.16 -36.54 1 3 1 27 272.166 4
Hi High (pH 8-9.5) 2.54 3.84 -4.74 0 3 0 25 271.158 4

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 3 0.92 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) 1.14 3.62 -36.62 2 3 1 39 179.243 4
Lo Low (pH 4.5-6) 1.14 3.89 -84.72 3 3 2 40 180.251 4

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 1 0.90 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) 2.10 4.26 -38.58 2 3 1 39 258.139 4

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 266 0.71 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) 0.82 2.41 -42.71 3 3 1 50 179.243 3
Lo Low (pH 4.5-6) 0.82 2.79 -89.19 4 3 2 51 180.251 3

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 40 0.74 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) 1.20 4.27 -38.24 2 3 1 39 193.27 4
Lo Low (pH 4.5-6) 1.20 4.66 -84.57 3 3 2 40 194.278 4

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 39 0.74 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) 2.30 4.17 -40.96 2 3 1 39 258.139 4

Parameters Provided:

target.name = Z104290-4-O
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 'Z104290-4-O' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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