UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4098885
4098885

Draw Identity 99% 90% 80% 70%

Popular Name: Ethanone, 1-(9-azabicyclo[4.2.1]non-2-en-2-yl)- (9CI) Ethanone, 1-(9-azabicyclo[4.2.1]…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACH10-2-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
ACHA-1-E Acetylcholine Receptor Protein Alpha Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
ACHA2-5-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #5 Of 6), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
ACHA3-3-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
ACHA4-5-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #5 Of 5), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
ACHA5-3-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
ACHA6-3-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #3 Of 4), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
ACHA7-6-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #6 Of 6), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
ACHA7-6-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #6 Of 6), Eukaryotic Eukaryotes 90 0.82 Binding ≤ 10μM
ACHA9-3-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
ACHB-3-E Acetylcholine Receptor Protein Beta Chain (cluster #3 Of 4), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
ACHB2-5-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #5 Of 7), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
ACHB3-3-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #3 Of 4), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
ACHB4-2-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #2 Of 7), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
ACHB4-2-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #2 Of 7), Eukaryotic Eukaryotes 19 0.90 Binding ≤ 10μM
ACHD-1-E Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 8 0.94 Binding ≤ 10μM
ACHG-3-E Acetylcholine Receptor Protein Gamma Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 1 1.05 Binding ≤ 10μM
ACHD-1-E Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 110 0.81 Functional ≤ 10μM
Z104287-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 3), Other Other 25 0.89 Binding ≤ 10μM
Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 1 1.05 Binding ≤ 10μM
Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 48 0.85 Binding ≤ 10μM
Z50591-2-O Bos Taurus (cluster #2 Of 2), Other Other 2000 0.66 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) 1.12 4.05 -42.61 2 2 1 34 166.244 1 ↓

Analogs

4098884
4098884

Draw Identity 99% 90% 80% 70%

Popular Name: Anatoxin a Anatoxin a

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACH10-2-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
ACHA-1-E Acetylcholine Receptor Protein Alpha Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
ACHA2-5-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #5 Of 6), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
ACHA3-3-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
ACHA4-5-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #5 Of 5), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
ACHA5-3-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
ACHA6-3-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #3 Of 4), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
ACHA7-6-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #6 Of 6), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
ACHA9-3-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
ACHB-3-E Acetylcholine Receptor Protein Beta Chain (cluster #3 Of 4), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
ACHB2-5-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #5 Of 7), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
ACHB3-3-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #3 Of 4), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
ACHB4-2-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #2 Of 7), Eukaryotic Eukaryotes 5 0.97 Binding ≤ 10μM
ACHD-1-E Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 8 0.94 Binding ≤ 10μM
ACHG-3-E Acetylcholine Receptor Protein Gamma Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 1 1.05 Binding ≤ 10μM
ACHD-1-E Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 110 0.81 Functional ≤ 10μM
Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 48 0.85 Binding ≤ 10μM
Z50591-2-O Bos Taurus (cluster #2 Of 2), Other Other 2000 0.66 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) 1.12 -0.69 -42.22 2 2 1 33 166.244 1 ↓

Analogs

39291566
39291566
39291568
39291568
39291570
39291570
39291572
39291572
4787611
4787611

Draw Identity 99% 90% 80% 70%

Popular Name: 579-21-5; C10157; Lobelanine 579-21-5; C10157; Lobelanine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACH10-2-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 7800 0.29 Binding ≤ 10μM
ACHA-2-E Acetylcholine Receptor Protein Alpha Chain (cluster #2 Of 4), Eukaryotic Eukaryotes 7800 0.29 Binding ≤ 10μM
ACHA2-5-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #5 Of 6), Eukaryotic Eukaryotes 7800 0.29 Binding ≤ 10μM
ACHA3-3-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 7800 0.29 Binding ≤ 10μM
ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 7800 0.29 Binding ≤ 10μM
ACHA5-3-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 7800 0.29 Binding ≤ 10μM
ACHA6-3-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #3 Of 4), Eukaryotic Eukaryotes 7800 0.29 Binding ≤ 10μM
ACHA7-6-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #6 Of 6), Eukaryotic Eukaryotes 7800 0.29 Binding ≤ 10μM
ACHA9-3-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 7800 0.29 Binding ≤ 10μM
ACHB-1-E Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 7800 0.29 Binding ≤ 10μM
ACHB2-5-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #5 Of 7), Eukaryotic Eukaryotes 7800 0.29 Binding ≤ 10μM
ACHB3-3-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #3 Of 4), Eukaryotic Eukaryotes 7800 0.29 Binding ≤ 10μM
ACHB4-2-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #2 Of 7), Eukaryotic Eukaryotes 7800 0.29 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) 4.06 12.72 -52.3 1 3 1 39 336.455 6 ↓
Hi High (pH 8-9.5) 4.06 10.51 -13.14 0 3 0 37 335.447 6 ↓

Analogs

1556646
1556646
8462937
8462937
34320168
34320168
39280325
39280325

Draw Identity 99% 90% 80% 70%

Popular Name: 1,1-DiMethyl-4-phenylpiperaziniuM Iodide 1,1-DiMethyl-4-phenylpiperaziniu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACH10-4-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 250 0.66 Binding ≤ 10μM
ACHA-3-E Acetylcholine Receptor Protein Alpha Chain (cluster #3 Of 4), Eukaryotic Eukaryotes 250 0.66 Binding ≤ 10μM
ACHA2-6-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #6 Of 6), Eukaryotic Eukaryotes 250 0.66 Binding ≤ 10μM
ACHA3-3-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 250 0.66 Binding ≤ 10μM
ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 250 0.66 Binding ≤ 10μM
ACHA5-3-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 250 0.66 Binding ≤ 10μM
ACHA6-3-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #3 Of 4), Eukaryotic Eukaryotes 250 0.66 Binding ≤ 10μM
ACHA7-2-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 250 0.66 Binding ≤ 10μM
ACHA9-3-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 250 0.66 Binding ≤ 10μM
ACHB-1-E Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 250 0.66 Binding ≤ 10μM
ACHB2-6-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #6 Of 7), Eukaryotic Eukaryotes 250 0.66 Binding ≤ 10μM
ACHB3-3-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #3 Of 4), Eukaryotic Eukaryotes 250 0.66 Binding ≤ 10μM
ACHB4-6-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #6 Of 7), Eukaryotic Eukaryotes 250 0.66 Binding ≤ 10μM
ACHD-1-E Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 120 0.69 Binding ≤ 10μM
Z104281-2-O Neuronal Acetylcholine Receptor; Alpha3/beta2 (cluster #2 Of 2), Other Other 42 0.74 Binding ≤ 10μM
Z104283-2-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #2 Of 4), Other Other 2500 0.56 Binding ≤ 10μM
Z104286-2-O Neuronal Acetylcholine Receptor; Alpha2/beta2 (cluster #2 Of 2), Other Other 28 0.76 Binding ≤ 10μM
Z104287-3-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #3 Of 3), Other Other 800 0.61 Binding ≤ 10μM
Z104289-2-O Neuronal Acetylcholine Receptor; Alpha4/beta4 (cluster #2 Of 2), Other Other 1700 0.58 Binding ≤ 10μM
Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 90 0.70 Binding ≤ 10μM
Z50597-3-O Rattus Norvegicus (cluster #3 Of 12), Other Other 4300 0.54 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) -2.05 8.34 -33.84 0 2 1 3 191.298 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(dimethylamino)-1-phenylpropan-1-one hydrochloride 3-(dimethylamino)-1-phenylpropan…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACH10-2-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 5900 0.56 Binding ≤ 10μM
ACHA-2-E Acetylcholine Receptor Protein Alpha Chain (cluster #2 Of 4), Eukaryotic Eukaryotes 5900 0.56 Binding ≤ 10μM
ACHA2-6-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #6 Of 6), Eukaryotic Eukaryotes 5900 0.56 Binding ≤ 10μM
ACHA3-3-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 5900 0.56 Binding ≤ 10μM
ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 5900 0.56 Binding ≤ 10μM
ACHA5-3-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 5900 0.56 Binding ≤ 10μM
ACHA6-3-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #3 Of 4), Eukaryotic Eukaryotes 5900 0.56 Binding ≤ 10μM
ACHA7-5-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #5 Of 6), Eukaryotic Eukaryotes 5900 0.56 Binding ≤ 10μM
ACHA9-3-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 5900 0.56 Binding ≤ 10μM
ACHB-1-E Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 5900 0.56 Binding ≤ 10μM
ACHB2-6-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #6 Of 7), Eukaryotic Eukaryotes 5900 0.56 Binding ≤ 10μM
ACHB3-3-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #3 Of 4), Eukaryotic Eukaryotes 5900 0.56 Binding ≤ 10μM
ACHB4-6-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #6 Of 7), Eukaryotic Eukaryotes 5900 0.56 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) 1.76 7.06 -40.49 1 2 1 22 178.255 4 ↓

Analogs

56446
56446
156831
156831
156931
156931
519487
519487
1081316
1081316

Draw Identity 99% 90% 80% 70%

Popular Name: lobeline hydrochloride lobeline hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACH10-2-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
ACHA-2-E Acetylcholine Receptor Protein Alpha Chain (cluster #2 Of 4), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
ACHA2-5-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #5 Of 6), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
ACHA3-3-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
ACHA5-3-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
ACHA6-3-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #3 Of 4), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
ACHA7-6-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #6 Of 6), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
ACHA7-6-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #6 Of 6), Eukaryotic Eukaryotes 6260 0.29 Binding ≤ 10μM
ACHA9-3-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
ACHB-1-E Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
ACHB2-5-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #5 Of 7), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
ACHB3-3-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #3 Of 4), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
ACHB4-2-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #2 Of 7), Eukaryotic Eukaryotes 87 0.40 Binding ≤ 10μM
VMAT2-1-E Synaptic Vesicular Amine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 2760 0.31 Binding ≤ 10μM
VMAT2-1-E Synaptic Vesicular Amine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 6260 0.29 Binding ≤ 10μM
CP2D6-3-E Cytochrome P450 2D6 (cluster #3 Of 3), Eukaryotic Eukaryotes 120 0.39 ADME/T ≤ 10μM
Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 4 0.47 Binding ≤ 10μM
Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 40 0.41 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3981 0.30 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) 3.73 10.48 -45.25 2 3 1 42 338.471 6 ↓
Hi High (pH 8-9.5) 3.73 8.25 -8.89 1 3 0 41 337.463 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 552-72-7; C10156; Lobelanidine 552-72-7; C10156; Lobelanidine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACH10-2-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 300 0.37 Binding ≤ 10μM
ACHA-2-E Acetylcholine Receptor Protein Alpha Chain (cluster #2 Of 4), Eukaryotic Eukaryotes 300 0.37 Binding ≤ 10μM
ACHA2-6-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #6 Of 6), Eukaryotic Eukaryotes 300 0.37 Binding ≤ 10μM
ACHA3-3-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 300 0.37 Binding ≤ 10μM
ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 300 0.37 Binding ≤ 10μM
ACHA5-3-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 300 0.37 Binding ≤ 10μM
ACHA6-3-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #3 Of 4), Eukaryotic Eukaryotes 300 0.37 Binding ≤ 10μM
ACHA7-5-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #5 Of 6), Eukaryotic Eukaryotes 300 0.37 Binding ≤ 10μM
ACHA9-3-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 300 0.37 Binding ≤ 10μM
ACHB-1-E Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 300 0.37 Binding ≤ 10μM
ACHB2-6-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #6 Of 7), Eukaryotic Eukaryotes 300 0.37 Binding ≤ 10μM
ACHB3-3-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #3 Of 4), Eukaryotic Eukaryotes 300 0.37 Binding ≤ 10μM
ACHB4-6-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #6 Of 7), Eukaryotic Eukaryotes 300 0.37 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) 3.39 8.25 -39.49 3 3 1 45 340.487 6 ↓

Parameters Provided:

target.name = ACHA9-3-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 'ACHA9-3-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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