UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3786099
3786099

Draw Identity 99% 90% 80% 70%

Popular Name: ABT-418hydrochloride ABT-418hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACH10-3-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 4 0.98 Binding ≤ 10μM
ACHA-1-E Acetylcholine Receptor Protein Alpha Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.98 Binding ≤ 10μM
ACHA2-1-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 4 0.98 Binding ≤ 10μM
ACHA3-1-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 4 0.98 Binding ≤ 10μM
ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 4 0.98 Binding ≤ 10μM
ACHA5-1-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.98 Binding ≤ 10μM
ACHA6-1-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.98 Binding ≤ 10μM
ACHA7-2-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 7 0.95 Binding ≤ 10μM
ACHA9-1-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.98 Binding ≤ 10μM
ACHB-1-E Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.98 Binding ≤ 10μM
ACHB2-1-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 4 0.98 Binding ≤ 10μM
ACHB3-1-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.98 Binding ≤ 10μM
ACHB4-1-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #1 Of 7), Eukaryotic Eukaryotes 7 0.95 Binding ≤ 10μM
Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 4 0.98 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) 1.27 5.81 -35.61 1 3 1 30 167.232 1 ↓

Analogs

8089
8089

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-5-pyrrolidin-2-ylisoxazole 3-methyl-5-pyrrolidin-2-ylisoxazole

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And 21 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACH10-3-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 333 0.82 Binding ≤ 10μM
ACHA-1-E Acetylcholine Receptor Protein Alpha Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 333 0.82 Binding ≤ 10μM
ACHA2-1-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 333 0.82 Binding ≤ 10μM
ACHA3-1-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 333 0.82 Binding ≤ 10μM
ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 333 0.82 Binding ≤ 10μM
ACHA5-1-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 333 0.82 Binding ≤ 10μM
ACHA6-1-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #1 Of 4), Eukaryotic Eukaryotes 333 0.82 Binding ≤ 10μM
ACHA7-2-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 333 0.82 Binding ≤ 10μM
ACHA9-1-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 333 0.82 Binding ≤ 10μM
ACHB-1-E Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 333 0.82 Binding ≤ 10μM
ACHB2-1-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 333 0.82 Binding ≤ 10μM
ACHB3-1-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #1 Of 4), Eukaryotic Eukaryotes 333 0.82 Binding ≤ 10μM
ACHB4-1-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #1 Of 7), Eukaryotic Eukaryotes 333 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) 1.03 3.56 -40.1 2 3 1 43 153.205 1 ↓

Analogs

13735584
13735584

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Methyl-5-[(2s)-1-methyl-2-pyrrolidinyl]isoxazole hydrochloride 3-Methyl-5-[(2s)-1-methyl-2-pyrr…

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And 1 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACH10-3-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 56 0.85 Binding ≤ 10μM
ACHA-1-E Acetylcholine Receptor Protein Alpha Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 56 0.85 Binding ≤ 10μM
ACHA2-1-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 56 0.85 Binding ≤ 10μM
ACHA3-1-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 62 0.84 Binding ≤ 10μM
ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 56 0.85 Binding ≤ 10μM
ACHA5-1-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 56 0.85 Binding ≤ 10μM
ACHA6-1-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #1 Of 4), Eukaryotic Eukaryotes 56 0.85 Binding ≤ 10μM
ACHA7-2-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 56 0.85 Binding ≤ 10μM
ACHA9-1-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 56 0.85 Binding ≤ 10μM
ACHB-1-E Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 56 0.85 Binding ≤ 10μM
ACHB2-1-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 62 0.84 Binding ≤ 10μM
ACHB3-1-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #1 Of 4), Eukaryotic Eukaryotes 56 0.85 Binding ≤ 10μM
ACHB4-1-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #1 Of 7), Eukaryotic Eukaryotes 56 0.85 Binding ≤ 10μM
ACHD-1-E Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 53 0.85 Binding ≤ 10μM
Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 4 0.98 Binding ≤ 10μM
Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 8 0.94 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 380 0.75 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) 1.27 4.98 -37.04 1 3 1 30 167.232 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1-methyl-4,5-dihydroimidazol-2-yl)pyridine 3-(1-methyl-4,5-dihydroimidazol-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACH10-3-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 206 0.78 Binding ≤ 10μM
ACHA-4-E Acetylcholine Receptor Protein Alpha Chain (cluster #4 Of 4), Eukaryotic Eukaryotes 206 0.78 Binding ≤ 10μM
ACHA2-4-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #4 Of 6), Eukaryotic Eukaryotes 206 0.78 Binding ≤ 10μM
ACHA3-4-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #4 Of 5), Eukaryotic Eukaryotes 206 0.78 Binding ≤ 10μM
ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 206 0.78 Binding ≤ 10μM
ACHA5-4-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 206 0.78 Binding ≤ 10μM
ACHA6-4-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #4 Of 4), Eukaryotic Eukaryotes 206 0.78 Binding ≤ 10μM
ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 206 0.78 Binding ≤ 10μM
ACHA9-4-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 206 0.78 Binding ≤ 10μM
ACHB-1-E Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 206 0.78 Binding ≤ 10μM
ACHB2-4-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #4 Of 7), Eukaryotic Eukaryotes 206 0.78 Binding ≤ 10μM
ACHB3-4-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #4 Of 4), Eukaryotic Eukaryotes 206 0.78 Binding ≤ 10μM
ACHB4-5-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #5 Of 7), Eukaryotic Eukaryotes 206 0.78 Binding ≤ 10μM
Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 206 0.78 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) -0.19 3.49 -29 1 3 1 30 162.216 1 ↓
Lo Low (pH 4.5-6) -0.19 3.77 -89.29 2 3 2 31 163.224 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Isoxazole, 3-ethyl-5-(2-pyrrolidinyl)-, (S)- (9CI) Isoxazole, 3-ethyl-5-(2-pyrrolid…

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And 3 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACH10-3-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 12 0.92 Binding ≤ 10μM
ACHA-1-E Acetylcholine Receptor Protein Alpha Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 12 0.92 Binding ≤ 10μM
ACHA2-1-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 12 0.92 Binding ≤ 10μM
ACHA3-1-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 12 0.92 Binding ≤ 10μM
ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 12 0.92 Binding ≤ 10μM
ACHA5-1-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 12 0.92 Binding ≤ 10μM
ACHA6-1-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #1 Of 4), Eukaryotic Eukaryotes 12 0.92 Binding ≤ 10μM
ACHA7-2-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 12 0.92 Binding ≤ 10μM
ACHA9-1-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 12 0.92 Binding ≤ 10μM
ACHB-1-E Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 12 0.92 Binding ≤ 10μM
ACHB2-1-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 12 0.92 Binding ≤ 10μM
ACHB3-1-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #1 Of 4), Eukaryotic Eukaryotes 12 0.92 Binding ≤ 10μM
ACHB4-1-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #1 Of 7), Eukaryotic Eukaryotes 12 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) 1.60 4.36 -40.25 2 3 1 43 167.232 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Arecoline hydrobromide Arecoline hydrobromide

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And 41 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACH10-3-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 224 0.85 Binding ≤ 10μM
ACHA3-3-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 224 0.85 Binding ≤ 10μM
ACHA4-5-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #5 Of 5), Eukaryotic Eukaryotes 224 0.85 Binding ≤ 10μM
ACM1-4-E Muscarinic Acetylcholine Receptor M1 (cluster #4 Of 5), Eukaryotic Eukaryotes 5 1.06 Binding ≤ 10μM
ACM2-6-E Muscarinic Acetylcholine Receptor M2 (cluster #6 Of 6), Eukaryotic Eukaryotes 9150 0.64 Binding ≤ 10μM
ACM3-4-E Muscarinic Acetylcholine Receptor M3 (cluster #4 Of 5), Eukaryotic Eukaryotes 5700 0.67 Binding ≤ 10μM
ACM4-6-E Muscarinic Acetylcholine Receptor M4 (cluster #6 Of 6), Eukaryotic Eukaryotes 7 1.04 Binding ≤ 10μM
ACM5-3-E Muscarinic Acetylcholine Receptor M5 (cluster #3 Of 4), Eukaryotic Eukaryotes 600 0.79 Binding ≤ 10μM
ACM1-1-E Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 3), Eukaryotic Eukaryotes 73 0.91 Functional ≤ 10μM
ACM2-3-E Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 3), Eukaryotic Eukaryotes 73 0.91 Functional ≤ 10μM
ACM3-3-E Muscarinic Acetylcholine Receptor M3 (cluster #3 Of 3), Eukaryotic Eukaryotes 73 0.91 Functional ≤ 10μM
ACM4-3-E Muscarinic Acetylcholine Receptor M4 (cluster #3 Of 3), Eukaryotic Eukaryotes 73 0.91 Functional ≤ 10μM
ACM5-3-E Muscarinic Acetylcholine Receptor M5 (cluster #3 Of 3), Eukaryotic Eukaryotes 73 0.91 Functional ≤ 10μM
Z104290-3-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #3 Of 4), Other Other 270 0.84 Binding ≤ 10μM
Z104303-5-O Muscarinic Acetylcholine Receptor (cluster #5 Of 7), Other Other 77 0.91 Binding ≤ 10μM
Z50512-4-O Cavia Porcellus (cluster #4 Of 7), Other Other 600 0.79 Functional ≤ 10μM
Z50592-8-O Oryctolagus Cuniculus (cluster #8 Of 8), Other Other 545 0.80 Functional ≤ 10μM
Z80024-2-O A9 (Fibroblast Cells) (cluster #2 Of 3), Other Other 1200 0.75 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

Analogs

8090
8090

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-5-pyrrolidin-2-ylisoxazole 3-methyl-5-pyrrolidin-2-ylisoxazole

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And 21 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACH10-3-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 7 1.04 Binding ≤ 10μM
ACHA-1-E Acetylcholine Receptor Protein Alpha Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 7 1.04 Binding ≤ 10μM
ACHA2-1-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 7 1.04 Binding ≤ 10μM
ACHA3-1-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 7 1.04 Binding ≤ 10μM
ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 7 1.04 Binding ≤ 10μM
ACHA5-1-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 7 1.04 Binding ≤ 10μM
ACHA6-1-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #1 Of 4), Eukaryotic Eukaryotes 7 1.04 Binding ≤ 10μM
ACHA7-2-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 7 1.04 Binding ≤ 10μM
ACHA9-1-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 7 1.04 Binding ≤ 10μM
ACHB-1-E Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 7 1.04 Binding ≤ 10μM
ACHB2-1-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 7 1.04 Binding ≤ 10μM
ACHB3-1-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #1 Of 4), Eukaryotic Eukaryotes 7 1.04 Binding ≤ 10μM
ACHB4-1-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #1 Of 7), Eukaryotic Eukaryotes 7 1.04 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) 1.03 3.6 -40.56 2 3 1 43 153.205 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Isoxazole, 3-ethyl-5-(2-pyrrolidinyl)-, (R)- (9CI) Isoxazole, 3-ethyl-5-(2-pyrrolid…

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And 3 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACH10-3-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 552 0.73 Binding ≤ 10μM
ACHA-1-E Acetylcholine Receptor Protein Alpha Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 552 0.73 Binding ≤ 10μM
ACHA2-1-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 552 0.73 Binding ≤ 10μM
ACHA3-1-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 552 0.73 Binding ≤ 10μM
ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 552 0.73 Binding ≤ 10μM
ACHA5-1-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 552 0.73 Binding ≤ 10μM
ACHA6-1-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #1 Of 4), Eukaryotic Eukaryotes 552 0.73 Binding ≤ 10μM
ACHA7-2-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 552 0.73 Binding ≤ 10μM
ACHA9-1-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 552 0.73 Binding ≤ 10μM
ACHB-1-E Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 552 0.73 Binding ≤ 10μM
ACHB2-1-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 552 0.73 Binding ≤ 10μM
ACHB3-1-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #1 Of 4), Eukaryotic Eukaryotes 552 0.73 Binding ≤ 10μM
ACHB4-1-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #1 Of 7), Eukaryotic Eukaryotes 552 0.73 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) 1.60 4.33 -39.72 2 3 1 43 167.232 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Pyridine, 3-[(1E)-2-(1-ethyl-4,5-dihydro-1H-imidazol-2-yl)ethenyl]- (9CI) Pyridine, 3-[(1E)-2-(1-ethyl-4,5…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACH10-3-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #3 Of 4), Eukaryotic Eukaryotes 5010 0.49 Binding ≤ 10μM
ACHA-4-E Acetylcholine Receptor Protein Alpha Chain (cluster #4 Of 4), Eukaryotic Eukaryotes 5010 0.49 Binding ≤ 10μM
ACHA2-4-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #4 Of 6), Eukaryotic Eukaryotes 5010 0.49 Binding ≤ 10μM
ACHA3-4-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #4 Of 5), Eukaryotic Eukaryotes 5010 0.49 Binding ≤ 10μM
ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 5010 0.49 Binding ≤ 10μM
ACHA5-4-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 5010 0.49 Binding ≤ 10μM
ACHA6-4-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #4 Of 4), Eukaryotic Eukaryotes 5010 0.49 Binding ≤ 10μM
ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 5010 0.49 Binding ≤ 10μM
ACHA9-4-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 5010 0.49 Binding ≤ 10μM
ACHB-1-E Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 5010 0.49 Binding ≤ 10μM
ACHB2-4-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #4 Of 7), Eukaryotic Eukaryotes 5010 0.49 Binding ≤ 10μM
ACHB3-4-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #4 Of 4), Eukaryotic Eukaryotes 5010 0.49 Binding ≤ 10μM
ACHB4-5-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #5 Of 7), Eukaryotic Eukaryotes 5010 0.49 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) 1.44 6.06 -31.2 1 3 1 30 202.281 3 ↓
Lo Low (pH 4.5-6) 1.44 6.34 -83.27 2 3 2 31 203.289 3 ↓

Parameters Provided:

target.name = ACH10-3-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 'ACH10-3-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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