UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC011500 DNC011500

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM1-3-E Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic Eukaryotes 3 0.44 Binding ≤ 10μM
ACM1-3-E Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic Eukaryotes 8900 0.26 Binding ≤ 10μM
ACM2-3-E Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic Eukaryotes 3 0.44 Binding ≤ 10μM
ACM2-3-E Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic Eukaryotes 8900 0.26 Binding ≤ 10μM
ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic Eukaryotes 3 0.44 Binding ≤ 10μM
ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic Eukaryotes 8900 0.26 Binding ≤ 10μM
ACM4-1-E Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic Eukaryotes 3 0.44 Binding ≤ 10μM
ACM4-1-E Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic Eukaryotes 8900 0.26 Binding ≤ 10μM
ACM5-2-E Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic Eukaryotes 3 0.44 Binding ≤ 10μM
ACM5-2-E Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic Eukaryotes 8900 0.26 Binding ≤ 10μM
Z104303-1-O Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other Other 15 0.41 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) 3.01 9.8 -53.2 2 4 1 51 363.481 4 ↓

Analogs

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Popular Name: Benzetimide Benzetimide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM1-3-E Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic Eukaryotes 8900 0.26 Binding ≤ 10μM
ACM2-3-E Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic Eukaryotes 8900 0.26 Binding ≤ 10μM
ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic Eukaryotes 8900 0.26 Binding ≤ 10μM
ACM4-1-E Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic Eukaryotes 8900 0.26 Binding ≤ 10μM
ACM5-2-E Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic Eukaryotes 8900 0.26 Binding ≤ 10μM
Z104303-1-O Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other Other 15 0.41 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) 3.01 9.76 -54.93 2 4 1 51 363.481 4 ↓

Analogs

1530611
1530611

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Popular Name: Imipramine hydrochloride Imipramine hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 44 0.49 Binding ≤ 10μM
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 44 0.49 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 44 0.49 Binding ≤ 10μM
5HT1F-1-E Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 44 0.49 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 94 0.47 Binding ≤ 10μM
5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 44 0.49 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 160 0.45 Binding ≤ 10μM
5HT4R-1-E Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 44 0.49 Binding ≤ 10μM
5HT5A-1-E Serotonin 5a (5-HT5a) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 44 0.49 Binding ≤ 10μM
5HT5B-1-E Serotonin 5b (5-HT5b) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 44 0.49 Binding ≤ 10μM
5HT6R-1-E Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 44 0.49 Binding ≤ 10μM
5HT7R-1-E Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 44 0.49 Binding ≤ 10μM
AA3R-3-E Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic Eukaryotes 4 0.56 Binding ≤ 10μM
ACM5-2-E Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic Eukaryotes 300 0.43 Binding ≤ 10μM
ADA1A-2-E Alpha-1a Adrenergic Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 46 0.49 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 46 0.49 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 46 0.49 Binding ≤ 10μM
ADA2A-3-E Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 4900 0.35 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4900 0.35 Binding ≤ 10μM
ADA2C-3-E Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 4900 0.35 Binding ≤ 10μM
ADCY1-1-E Brain Adenylate Cyclase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 160 0.45 Binding ≤ 10μM
ADCY2-2-E Adenylate Cyclase Type II (cluster #2 Of 2), Eukaryotic Eukaryotes 160 0.45 Binding ≤ 10μM
ADCY8-1-E Adenylate Cyclase Type VIII (cluster #1 Of 2), Eukaryotic Eukaryotes 160 0.45 Binding ≤ 10μM
ADRB1-1-E Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 46 0.49 Binding ≤ 10μM
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 46 0.49 Binding ≤ 10μM
ADRB3-1-E Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 46 0.49 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 645 0.41 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 645 0.41 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 645 0.41 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 645 0.41 Binding ≤ 10μM
HRH1-2-E Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 30 0.50 Binding ≤ 10μM
HRH2-2-E Histamine H2 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 30 0.50 Binding ≤ 10μM
HRH3-1-E Histamine H3 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 30 0.50 Binding ≤ 10μM
HRH4-1-E Histamine H4 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 30 0.50 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 5470 0.35 Binding ≤ 10μM
PRIO-1-E Prion Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.33 Binding ≤ 10μM
Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.57 Binding ≤ 10μM
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 74 0.48 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 42 0.49 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 5 0.55 Binding ≤ 10μM
SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3600 0.36 Binding ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3600 0.36 Binding ≤ 10μM
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3600 0.36 Binding ≤ 10μM
SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3600 0.36 Binding ≤ 10μM
HRH2-1-E Histamine H2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1900 0.38 Functional ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 2), Eukaryotic Eukaryotes 3400 0.36 Functional ≤ 10μM
Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 60 0.48 Functional ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 810 0.41 Functional ≤ 10μM
DRD2-14-E Dopamine D2 Receptor (cluster #14 Of 24), Eukaryotic Eukaryotes 645 0.41 Binding ≤ 10μM
Z104303-1-O Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other Other 65 0.48 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 46 0.49 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 5), Other Other 12 0.53 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 1259 0.39 Functional ≤ 10μM
Z50594-6-O Mus Musculus (cluster #6 Of 9), Other Other 300 0.43 Functional ≤ 10μM
Z50597-12-O Rattus Norvegicus (cluster #12 Of 12), Other Other 85 0.47 Functional ≤ 10μM
Z81138-1-O ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other Other 5000 0.35 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.16 12.58 -35.72 1 2 1 8 281.423 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: SIB-1508Y SIB-1508Y

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHA2-4-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #4 Of 6), Eukaryotic Eukaryotes 3200 0.55 Binding ≤ 10μM
ACHA3-4-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #4 Of 5), Eukaryotic Eukaryotes 3200 0.55 Binding ≤ 10μM
ACHB2-4-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #4 Of 7), Eukaryotic Eukaryotes 3200 0.55 Binding ≤ 10μM
ACHB4-5-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #5 Of 7), Eukaryotic Eukaryotes 3200 0.55 Binding ≤ 10μM
ACHD-1-E Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.85 Binding ≤ 10μM
ACHD-1-E Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 5 0.83 Binding ≤ 10μM
ACHD-1-E Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 2600 0.56 Functional ≤ 10μM
ACHD-1-E Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.50 Functional ≤ 10μM
Z104283-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 320 0.65 Binding ≤ 10μM
Z104283-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 2600 0.56 Binding ≤ 10μM
Z104285-1-O Neuronal Acetylcholine Receptor; Alpha4/beta4 (cluster #1 Of 1), Other Other 2000 0.57 Binding ≤ 10μM
Z104288-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 2), Other Other 10000 0.50 Binding ≤ 10μM
Z104303-1-O Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other Other 8900 0.51 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 2.59 -36.75 1 2 1 17 187.266 1 ↓
Lo Low (pH 4.5-6) 0.83 2.1 -95.72 2 2 2 18 188.274 1 ↓

Analogs

13719821
13719821

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Popular Name: SM 21 SM 21

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104303-2-O Muscarinic Acetylcholine Receptor (cluster #2 Of 7), Other Other 174 0.41 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) 4.20 11.24 -41.09 1 4 1 40 338.855 6 ↓

Analogs

2567713
2567713

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Popular Name: SM 21 SM 21

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104303-2-O Muscarinic Acetylcholine Receptor (cluster #2 Of 7), Other Other 174 0.41 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) 4.20 11.1 -40.88 1 4 1 40 338.855 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Acetylcholine chloride Acetylcholine chloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHA2-3-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #3 Of 6), Eukaryotic Eukaryotes 180 0.94 Binding ≤ 10μM
ACHA7-2-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 3509 0.76 Binding ≤ 10μM
ACHB2-3-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #3 Of 7), Eukaryotic Eukaryotes 180 0.94 Binding ≤ 10μM
ACHB4-4-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #4 Of 7), Eukaryotic Eukaryotes 180 0.94 Binding ≤ 10μM
ACHD-2-E Acetylcholine Receptor Protein Delta Chain (cluster #2 Of 3), Eukaryotic Eukaryotes 5000 0.74 Binding ≤ 10μM
ACHP-1-E Acetylcholine-binding Protein (cluster #1 Of 3), Eukaryotic Eukaryotes 3162 0.77 Binding ≤ 10μM
ACM1-4-E Muscarinic Acetylcholine Receptor M1 (cluster #4 Of 5), Eukaryotic Eukaryotes 770 0.86 Binding ≤ 10μM
ACM3-4-E Muscarinic Acetylcholine Receptor M3 (cluster #4 Of 5), Eukaryotic Eukaryotes 220 0.93 Binding ≤ 10μM
ACM5-1-E Muscarinic Acetylcholine Receptor M5 (cluster #1 Of 4), Eukaryotic Eukaryotes 790 0.85 Binding ≤ 10μM
ACHA3-1-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 8900 0.71 Functional ≤ 10μM
ACHA7-2-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 4000 0.76 Functional ≤ 10μM
ACM1-1-E Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 3), Eukaryotic Eukaryotes 1 1.26 Functional ≤ 10μM
ACM2-2-E Muscarinic Acetylcholine Receptor M2 (cluster #2 Of 3), Eukaryotic Eukaryotes 220 0.93 Functional ≤ 10μM
ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 3), Eukaryotic Eukaryotes 3 1.19 Functional ≤ 10μM
ACM4-1-E Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 3), Eukaryotic Eukaryotes 10 1.12 Functional ≤ 10μM
ACM5-2-E Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 3), Eukaryotic Eukaryotes 630 0.87 Functional ≤ 10μM
Z104281-1-O Neuronal Acetylcholine Receptor; Alpha3/beta2 (cluster #1 Of 2), Other Other 41 1.03 Binding ≤ 10μM
Z104286-1-O Neuronal Acetylcholine Receptor; Alpha2/beta2 (cluster #1 Of 2), Other Other 11 1.11 Binding ≤ 10μM
Z104287-2-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #2 Of 3), Other Other 881 0.85 Binding ≤ 10μM
Z104289-1-O Neuronal Acetylcholine Receptor; Alpha4/beta4 (cluster #1 Of 2), Other Other 83 0.99 Binding ≤ 10μM
Z104290-3-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #3 Of 4), Other Other 8 1.13 Binding ≤ 10μM
Z104303-2-O Muscarinic Acetylcholine Receptor (cluster #2 Of 7), Other Other 12 1.11 Binding ≤ 10μM
Z102306-2-O Aorta (cluster #2 Of 6), Other Other 1000 0.84 Functional ≤ 10μM
Z104287-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 2), Other Other 8700 0.71 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) -3.56 6.42 -34.1 0 3 1 26 146.21 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (+)-butaclamol (+)-butaclamol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-3-E Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic Eukaryotes 9 0.42 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 50 0.38 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.42 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 2 0.45 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.45 Binding ≤ 10μM
DRD2-1-E Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
Z104303-1-O Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other Other 5200 0.27 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 5 0.43 Functional ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 4 0.44 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) 4.96 0.22 -41.6 2 2 1 24 362.537 1 ↓

Analogs

8584727
8584727
8602480
8602480
8602481
8602481
8602482
8602482

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Popular Name: DNC000970 DNC000970

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM1-2-E Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 5), Eukaryotic Eukaryotes 56 0.85 Binding ≤ 10μM
ACM2-3-E Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic Eukaryotes 490 0.74 Binding ≤ 10μM
ACM3-2-E Muscarinic Acetylcholine Receptor M3 (cluster #2 Of 5), Eukaryotic Eukaryotes 1000 0.70 Binding ≤ 10μM
ACM4-2-E Muscarinic Acetylcholine Receptor M4 (cluster #2 Of 6), Eukaryotic Eukaryotes 1400 0.68 Binding ≤ 10μM
ACM5-1-E Muscarinic Acetylcholine Receptor M5 (cluster #1 Of 4), Eukaryotic Eukaryotes 1300 0.69 Binding ≤ 10μM
ACM1-1-E Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 3), Eukaryotic Eukaryotes 5680 0.61 Functional ≤ 10μM
ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 3), Eukaryotic Eukaryotes 130 0.80 Functional ≤ 10μM
ACM4-1-E Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 3), Eukaryotic Eukaryotes 470 0.74 Functional ≤ 10μM
Z104303-2-O Muscarinic Acetylcholine Receptor (cluster #2 Of 7), Other Other 8 0.94 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) -3.81 3.41 -30.31 1 3 1 29 174.264 2 ↓

Analogs

13739802
13739802

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Popular Name: Pyridine, 3-(2-ethyl-2H-tetrazol-5-yl)-1,2,5,6-tetrahydro-1-propyl- (9CI) Pyridine, 3-(2-ethyl-2H-tetrazol…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM1-1-E Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 5), Eukaryotic Eukaryotes 900 0.53 Binding ≤ 10μM
Z104303-3-O Muscarinic Acetylcholine Receptor (cluster #3 Of 7), Other Other 450 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) 1.07 6.31 -38.16 1 5 1 48 222.316 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Pyridine, 1,2,3,6-tetrahydro-1-methyl-5-(2-propyl-2H-1,2,3-triazol-4-yl)- (9CI) Pyridine, 1,2,3,6-tetrahydro-1-m…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM1-1-E Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 5), Eukaryotic Eukaryotes 15 0.73 Binding ≤ 10μM
Z104303-3-O Muscarinic Acetylcholine Receptor (cluster #3 Of 7), Other Other 47 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) 1.36 6.05 -40.87 1 4 1 35 207.301 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ALVAMELINE ALVAMELINE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM1-1-E Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 5), Eukaryotic Eukaryotes 36 0.74 Binding ≤ 10μM
ACM2-3-E Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 3), Eukaryotic Eukaryotes 3200 0.55 Functional ≤ 10μM
ACM3-3-E Muscarinic Acetylcholine Receptor M3 (cluster #3 Of 3), Eukaryotic Eukaryotes 3200 0.55 Functional ≤ 10μM
Z104303-3-O Muscarinic Acetylcholine Receptor (cluster #3 Of 7), Other Other 9 0.80 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 1.76 -38.47 1 5 1 48 194.262 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Pyridine, 3-(2-ethyl-2H-tetrazol-5-yl)-1,2,5,6-tetrahydro-1-(1-methylethyl)- (9CI) Pyridine, 3-(2-ethyl-2H-tetrazol…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM1-1-E Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 5), Eukaryotic Eukaryotes 270 0.57 Binding ≤ 10μM
Z104303-3-O Muscarinic Acetylcholine Receptor (cluster #3 Of 7), Other Other 300 0.57 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) 0.87 6.07 -35.55 1 5 1 48 222.316 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BRL-55473 BRL-55473

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104303-2-O Muscarinic Acetylcholine Receptor (cluster #2 Of 7), Other Other 140 0.69 Binding ≤ 10μM
Z104303-2-O Muscarinic Acetylcholine Receptor (cluster #2 Of 7), Other Other 470 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) 1.03 2.57 -4.91 0 4 0 49 193.25 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BRL-55473 BRL-55473

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM1-2-E Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 5), Eukaryotic Eukaryotes 170 0.68 Binding ≤ 10μM
ACM2-3-E Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic Eukaryotes 180 0.67 Binding ≤ 10μM
ACM3-2-E Muscarinic Acetylcholine Receptor M3 (cluster #2 Of 5), Eukaryotic Eukaryotes 60 0.72 Binding ≤ 10μM
ACM4-1-E Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic Eukaryotes 90 0.70 Binding ≤ 10μM
Z104303-2-O Muscarinic Acetylcholine Receptor (cluster #2 Of 7), Other Other 310 0.65 Binding ≤ 10μM
Z104303-2-O Muscarinic Acetylcholine Receptor (cluster #2 Of 7), Other Other 470 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) 1.03 2.57 -4.94 0 4 0 49 193.25 2 ↓

Analogs

449
449

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Popular Name: 1-Methyl-3-piperidyl benzilate; BRN 0299160; Benzeneacetic acid, alpha-hydroxy-alpha-phenyl-, 1-methyl-3-piperidinyl ester; Benzilic acid, 1-methyl-3-piperidyl ester; DEA No. 7484; EINECS 222-033-1; JB 336; LS-32506; N-Methyl-3-piperidyl benzilate; alpha- 1-Methyl-3-piperidyl benzilate; …

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104303-1-O Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other Other 1 0.53 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) 2.59 0.97 -36.34 2 4 1 50 326.416 5 ↓

Analogs

449
449

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Popular Name: 1-Methyl-3-piperidyl benzilate; BRN 0299160; Benzeneacetic acid, alpha-hydroxy-alpha-phenyl-, 1-methyl-3-piperidinyl ester; Benzilic acid, 1-methyl-3-piperidyl ester; DEA No. 7484; EINECS 222-033-1; JB 336; LS-32506; N-Methyl-3-piperidyl benzilate; alpha- 1-Methyl-3-piperidyl benzilate; …

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104303-1-O Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other Other 1 0.53 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) 2.59 10.03 -38.35 2 4 1 51 326.416 5 ↓

Analogs

6382231
6382231

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Popular Name: Carbachol Carbachol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-8-E Acetylcholinesterase (cluster #8 Of 12), Eukaryotic Eukaryotes 8 1.13 Binding ≤ 10μM
ACHA2-3-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #3 Of 6), Eukaryotic Eukaryotes 640 0.87 Binding ≤ 10μM
ACHB2-3-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #3 Of 7), Eukaryotic Eukaryotes 640 0.87 Binding ≤ 10μM
ACHB4-4-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #4 Of 7), Eukaryotic Eukaryotes 640 0.87 Binding ≤ 10μM
ACHD-2-E Acetylcholine Receptor Protein Delta Chain (cluster #2 Of 3), Eukaryotic Eukaryotes 450 0.89 Binding ≤ 10μM
ACM1-2-E Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 5), Eukaryotic Eukaryotes 739 0.86 Binding ≤ 10μM
ACM2-2-E Muscarinic Acetylcholine Receptor M2 (cluster #2 Of 6), Eukaryotic Eukaryotes 8 1.13 Binding ≤ 10μM
ACM3-2-E Muscarinic Acetylcholine Receptor M3 (cluster #2 Of 5), Eukaryotic Eukaryotes 9100 0.71 Binding ≤ 10μM
ACM4-2-E Muscarinic Acetylcholine Receptor M4 (cluster #2 Of 6), Eukaryotic Eukaryotes 5500 0.74 Binding ≤ 10μM
ACM5-1-E Muscarinic Acetylcholine Receptor M5 (cluster #1 Of 4), Eukaryotic Eukaryotes 4300 0.75 Binding ≤ 10μM
ACM1-1-E Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 3), Eukaryotic Eukaryotes 620 0.87 Functional ≤ 10μM
ACM2-2-E Muscarinic Acetylcholine Receptor M2 (cluster #2 Of 3), Eukaryotic Eukaryotes 700 0.86 Functional ≤ 10μM
ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 3), Eukaryotic Eukaryotes 9900 0.70 Functional ≤ 10μM
ACM4-1-E Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 3), Eukaryotic Eukaryotes 230 0.93 Functional ≤ 10μM
ACM5-2-E Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 3), Eukaryotic Eukaryotes 8900 0.71 Functional ≤ 10μM
Z104281-1-O Neuronal Acetylcholine Receptor; Alpha3/beta2 (cluster #1 Of 2), Other Other 1100 0.83 Binding ≤ 10μM
Z104286-1-O Neuronal Acetylcholine Receptor; Alpha2/beta2 (cluster #1 Of 2), Other Other 210 0.93 Binding ≤ 10μM
Z104287-2-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #2 Of 3), Other Other 4800 0.74 Binding ≤ 10μM
Z104289-1-O Neuronal Acetylcholine Receptor; Alpha4/beta4 (cluster #1 Of 2), Other Other 1300 0.82 Binding ≤ 10μM
Z104290-3-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #3 Of 4), Other Other 590 0.87 Binding ≤ 10μM
Z104303-2-O Muscarinic Acetylcholine Receptor (cluster #2 Of 7), Other Other 9000 0.71 Binding ≤ 10μM
Z102306-2-O Aorta (cluster #2 Of 6), Other Other 790 0.85 Functional ≤ 10μM
Z50512-2-O Cavia Porcellus (cluster #2 Of 7), Other Other 500 0.88 Functional ≤ 10μM
Z50592-4-O Oryctolagus Cuniculus (cluster #4 Of 8), Other Other 460 0.89 Functional ≤ 10μM
Z80024-2-O A9 (Fibroblast Cells) (cluster #2 Of 3), Other Other 100 0.98 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -4.14 1.5 -35.46 2 4 1 52 147.198 4 ↓

Analogs

1887
1887

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Popular Name: 1-Methylpiperidin-4-yl 2-hydroxy-2,2-diphenylacetate 1-Methylpiperidin-4-yl 2-hydroxy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104303-1-O Muscarinic Acetylcholine Receptor (cluster #1 Of 7), 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) 1.85 0.97 -39.55 2 4 1 50 326.416 5 ↓

Analogs

6469490
6469490
34432755
34432755
39941189
39941189
39941190
39941190
39941191
39941191

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Popular Name: 3-Quinuclidinecarboxylic acid methyl ester hydrochloride 3-Quinuclidinecarboxylic acid me…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104303-2-O Muscarinic Acetylcholine Receptor (cluster #2 Of 7), Other Other 520 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) 1.21 5.26 -38.71 1 3 1 31 170.232 2 ↓

Analogs

6469490
6469490
34432755
34432755
39941189
39941189
39941190
39941190
39941191
39941191

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Quinuclidinecarboxylic acid methyl ester hydrochloride 3-Quinuclidinecarboxylic acid me…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104303-2-O Muscarinic Acetylcholine Receptor (cluster #2 Of 7), Other Other 520 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) 1.21 5.26 -38.75 1 3 1 31 170.232 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Isoxazole, 3-methyl-5-[(Z)-3-pyrrolidinylidenemethyl]- (9CI) Isoxazole, 3-methyl-5-[(Z)-3-pyr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104303-3-O Muscarinic Acetylcholine Receptor (cluster #3 Of 7), Other Other 3290 0.64 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) 1.28 4.09 -41.45 2 3 1 43 165.216 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: CI-979 CI-979

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104303-3-O Muscarinic Acetylcholine Receptor (cluster #3 Of 7), Other Other 110 0.89 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) 0.76 2.29 -4.28 0 3 0 25 154.213 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ethanone, 1-(1,2,5,6-tetrahydro-1-methyl-3-pyridinyl)- (9CI) Ethanone, 1-(1,2,5,6-tetrahydro-…

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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 33 1.05 Binding ≤ 10μM
ACHA3-3-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 33 1.05 Binding ≤ 10μM
ACHA4-5-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #5 Of 5), Eukaryotic Eukaryotes 33 1.05 Binding ≤ 10μM
Z104303-3-O Muscarinic Acetylcholine Receptor (cluster #3 Of 7), Other Other 4380 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) 0.48 1.65 -41.72 1 2 1 21 140.206 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Otenzepad Otenzepad

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM1-3-E Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic Eukaryotes 179 0.30 Binding ≤ 10μM
ACM2-4-E Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic Eukaryotes 73 0.32 Binding ≤ 10μM
ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic Eukaryotes 6000 0.24 Binding ≤ 10μM
Z104303-1-O Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other Other 9800 0.23 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) 3.13 11.36 -42.06 2 7 1 75 422.553 6 ↓
Hi High (pH 8-9.5) 3.13 8 -14.41 1 7 0 74 421.545 6 ↓
Lo Low (pH 4.5-6) 3.13 9.44 -87.43 3 7 2 77 423.561 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Otenzepad Otenzepad

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM1-3-E Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic Eukaryotes 179 0.30 Binding ≤ 10μM
ACM2-4-E Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic Eukaryotes 73 0.32 Binding ≤ 10μM
ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic Eukaryotes 6000 0.24 Binding ≤ 10μM
Z104303-1-O Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other Other 9800 0.23 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) 3.13 9.44 -46.61 2 7 1 75 422.553 6 ↓
Hi High (pH 8-9.5) 3.13 9.32 -14.39 1 7 0 74 421.545 6 ↓
Lo Low (pH 4.5-6) 3.13 9.54 -95.84 3 7 2 77 423.561 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC001325 DNC001325

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHD-1-E Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 5 0.83 Binding ≤ 10μM
ACHD-1-E Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 75 0.71 Binding ≤ 10μM
ACHD-1-E Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 2600 0.56 Functional ≤ 10μM
ACHD-1-E Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.50 Functional ≤ 10μM
Z104283-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 2600 0.56 Binding ≤ 10μM
Z104303-1-O Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other Other 4500 0.53 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 2.53 -36.68 1 2 1 17 187.266 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Aceclidine Aceclidine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM1-4-E Muscarinic Acetylcholine Receptor M1 (cluster #4 Of 5), Eukaryotic Eukaryotes 510 0.73 Binding ≤ 10μM
ACM2-3-E Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic Eukaryotes 510 0.73 Binding ≤ 10μM
ACM3-2-E Muscarinic Acetylcholine Receptor M3 (cluster #2 Of 5), Eukaryotic Eukaryotes 510 0.73 Binding ≤ 10μM
ACM4-2-E Muscarinic Acetylcholine Receptor M4 (cluster #2 Of 6), Eukaryotic Eukaryotes 510 0.73 Binding ≤ 10μM
ACM1-1-E Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 3), Eukaryotic Eukaryotes 4466 0.62 Functional ≤ 10μM
ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.58 Functional ≤ 10μM
Z104303-2-O Muscarinic Acetylcholine Receptor (cluster #2 Of 7), Other Other 8260 0.59 Binding ≤ 10μM
Z50597-11-O Rattus Norvegicus (cluster #11 Of 12), Other Other 280 0.76 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) 1.04 5.73 -35.78 1 3 1 31 170.232 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Aceclidine Aceclidine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM1-4-E Muscarinic Acetylcholine Receptor M1 (cluster #4 Of 5), Eukaryotic Eukaryotes 510 0.73 Binding ≤ 10μM
ACM2-3-E Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic Eukaryotes 510 0.73 Binding ≤ 10μM
ACM3-2-E Muscarinic Acetylcholine Receptor M3 (cluster #2 Of 5), Eukaryotic Eukaryotes 510 0.73 Binding ≤ 10μM
ACM4-2-E Muscarinic Acetylcholine Receptor M4 (cluster #2 Of 6), Eukaryotic Eukaryotes 510 0.73 Binding ≤ 10μM
ACM1-1-E Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 3), Eukaryotic Eukaryotes 4466 0.62 Functional ≤ 10μM
ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.58 Functional ≤ 10μM
Z104303-2-O Muscarinic Acetylcholine Receptor (cluster #2 Of 7), Other Other 8260 0.59 Binding ≤ 10μM
Z50597-11-O Rattus Norvegicus (cluster #11 Of 12), Other Other 280 0.76 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) 1.04 5.73 -35.74 1 3 1 31 170.232 2 ↓

Analogs

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Popular Name: 3-(Hexyloxy)-4-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)-1,2,5-thiadiazole 3-(Hexyloxy)-4-(1-methyl-1,2,5,6…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM1-1-E Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 5), Eukaryotic Eukaryotes 5700 0.39 Binding ≤ 10μM
ACM2-4-E Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic Eukaryotes 16 0.57 Binding ≤ 10μM
ACM3-4-E Muscarinic Acetylcholine Receptor M3 (cluster #4 Of 5), Eukaryotic Eukaryotes 13 0.58 Binding ≤ 10μM
ACM4-3-E Muscarinic Acetylcholine Receptor M4 (cluster #3 Of 6), Eukaryotic Eukaryotes 72 0.53 Binding ≤ 10μM
ACM5-3-E Muscarinic Acetylcholine Receptor M5 (cluster #3 Of 4), Eukaryotic Eukaryotes 80 0.52 Binding ≤ 10μM
ACM1-2-E Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 3), Eukaryotic Eukaryotes 57 0.53 Functional ≤ 10μM
ACM3-3-E Muscarinic Acetylcholine Receptor M3 (cluster #3 Of 3), Eukaryotic Eukaryotes 120 0.51 Functional ≤ 10μM
ACM4-3-E Muscarinic Acetylcholine Receptor M4 (cluster #3 Of 3), Eukaryotic Eukaryotes 6 0.61 Functional ≤ 10μM
ACM5-3-E Muscarinic Acetylcholine Receptor M5 (cluster #3 Of 3), Eukaryotic Eukaryotes 140 0.51 Functional ≤ 10μM
Z104303-1-O Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other Other 10 0.59 Binding ≤ 10μM
Z50592-8-O Oryctolagus Cuniculus (cluster #8 Of 8), Other Other 0 0.00 Functional ≤ 10μM
Z80024-1-O A9 (Fibroblast Cells) (cluster #1 Of 3), Other Other 7000 0.38 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) 3.79 -1.9 -37.94 1 4 1 39 282.433 7 ↓

Analogs

3642651
3642651
1530795
1530795

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Popular Name: LS-47470 LS-47470

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM1-2-E Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 5), Eukaryotic Eukaryotes 700 0.62 Binding ≤ 10μM
ACM2-3-E Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic Eukaryotes 910 0.60 Binding ≤ 10μM
ACM3-2-E Muscarinic Acetylcholine Receptor M3 (cluster #2 Of 5), Eukaryotic Eukaryotes 1800 0.57 Binding ≤ 10μM
ACM5-1-E Muscarinic Acetylcholine Receptor M5 (cluster #1 Of 4), Eukaryotic Eukaryotes 2300 0.56 Binding ≤ 10μM
Z104303-2-O Muscarinic Acetylcholine Receptor (cluster #2 Of 7), Other Other 13 0.79 Binding ≤ 10μM
Z50512-2-O Cavia Porcellus (cluster #2 Of 7), 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) -3.28 8 -35.62 0 3 1 20 195.286 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ethanone, 1-(1,2,3,6-tetrahydro-1-methyl-4-pyridinyl)- (9CI) Ethanone, 1-(1,2,3,6-tetrahydro-…

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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 48 1.02 Binding ≤ 10μM
ACHA3-3-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 48 1.02 Binding ≤ 10μM
ACHA4-5-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #5 Of 5), Eukaryotic Eukaryotes 48 1.02 Binding ≤ 10μM
Z104303-3-O Muscarinic Acetylcholine Receptor (cluster #3 Of 7), Other Other 5425 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) 0.48 1.7 -41.47 1 2 1 21 140.206 1 ↓

Analogs

34528627
34528627

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Popular Name: RS 86 RS 86

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM1-2-E Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 5), Eukaryotic Eukaryotes 460 0.59 Binding ≤ 10μM
ACM2-3-E Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic Eukaryotes 970 0.56 Binding ≤ 10μM
ACM2-2-E Muscarinic Acetylcholine Receptor M2 (cluster #2 Of 3), Eukaryotic Eukaryotes 430 0.59 Functional ≤ 10μM
ACM3-2-E Muscarinic Acetylcholine Receptor M3 (cluster #2 Of 3), Eukaryotic Eukaryotes 430 0.59 Functional ≤ 10μM
Z104303-2-O Muscarinic Acetylcholine Receptor (cluster #2 Of 7), Other Other 690 0.58 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) 0.00 1.43 -43.2 1 4 1 41 211.285 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Isoxazolo[4,5-c]pyridine, 4,5,6,7-tetrahydro-3-methoxy-5-methyl- (9CI) Isoxazolo[4,5-c]pyridine, 4,5,6,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM1-1-E Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 5), Eukaryotic Eukaryotes 6400 0.61 Binding ≤ 10μM
ACM3-3-E Muscarinic Acetylcholine Receptor M3 (cluster #3 Of 5), Eukaryotic Eukaryotes 800 0.71 Binding ≤ 10μM
Z104303-1-O Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other Other 28 0.88 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 830 0.71 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) 0.61 2.55 -42.75 1 4 1 40 169.204 1 ↓
Hi High (pH 8-9.5) 0.61 0.13 -6.08 0 4 0 39 168.196 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: mAChR-IN-1 mAChR-IN-1

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104303-1-O Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other Other 17 0.39 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.09 10.79 -60.42 2 4 1 51 489.377 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: mAChR-IN-1 mAChR-IN-1

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104303-1-O Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other Other 17 0.39 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.09 10.8 -61.05 2 4 1 51 489.377 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Milamelinehydrochloride Milamelinehydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104303-3-O Muscarinic Acetylcholine Receptor (cluster #3 Of 7), Other Other 110 0.89 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) 0.76 2.18 -5.81 0 3 0 25 154.213 2 ↓

Analogs

19899438
19899438
1158510
1158510
7450718
7450718

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Popular Name: 5-(2-(4-Methyl-1-piperazinyl)acetyl)-10,11-dihydro-5H-dibenz(b,f)azepine dihydrochloride; 5H-Dibenz(b,f)azepine, 10,11-dihydro-5-(2-(4-methyl-1-piperazinyl)acetyl)-, dihydrochloride; LS-60423 5-(2-(4-Methyl-1-piperazinyl)ace…

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And 6 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104303-1-O Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other Other 200 0.38 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) 3.10 10.58 -38.09 1 4 1 28 336.459 2 ↓
Hi High (pH 8-9.5) 3.10 8.2 -9.72 0 4 0 27 335.451 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4H-Isoxazolo[4,5-c]azepine, 5,6,7,8-tetrahydro-3-methoxy- (9CI) 4H-Isoxazolo[4,5-c]azepine, 5,6,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM1-1-E Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 5), Eukaryotic Eukaryotes 460 0.74 Binding ≤ 10μM
ACM2-5-E Muscarinic Acetylcholine Receptor M2 (cluster #5 Of 6), Eukaryotic Eukaryotes 43 0.86 Binding ≤ 10μM
ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic Eukaryotes 620 0.72 Binding ≤ 10μM
ACM4-4-E Muscarinic Acetylcholine Receptor M4 (cluster #4 Of 6), Eukaryotic Eukaryotes 240 0.77 Binding ≤ 10μM
ACM5-4-E Muscarinic Acetylcholine Receptor M5 (cluster #4 Of 4), Eukaryotic Eukaryotes 4700 0.62 Binding ≤ 10μM
Z104303-1-O Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other Other 6400 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) 0.64 0.79 -43.61 2 4 1 52 169.204 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: CLOTHIAPINE CLOTHIAPINE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.55 Binding ≤ 10μM
5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.55 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.55 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 14 0.48 Binding ≤ 10μM
Z104303-1-O Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other Other 136 0.42 Binding ≤ 10μM
DRD2-15-E Dopamine D2 Receptor (cluster #15 Of 24), Eukaryotic Eukaryotes 4 0.51 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) 4.89 9.12 -6.81 0 3 0 19 343.883 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104303-2-O Muscarinic Acetylcholine Receptor (cluster #2 Of 7), Other Other 6400 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) 0.81 5.12 -37.66 1 3 1 31 170.232 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1-benzylpyrrolidin-3-yl) (1-benzylpyrrolidin-3-yl)

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104303-1-O Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other Other 5 0.40 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) 3.71 1.06 -40.94 2 4 1 50 388.487 7 ↓

Analogs

13739803
13739803

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Popular Name: Pyridine, 1-ethyl-3-(2-ethyl-2H-tetrazol-5-yl)-1,2,5,6-tetrahydro- (9CI) Pyridine, 1-ethyl-3-(2-ethyl-2H-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM1-1-E Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 5), Eukaryotic Eukaryotes 140 0.64 Binding ≤ 10μM
Z104303-3-O Muscarinic Acetylcholine Receptor (cluster #3 Of 7), Other Other 78 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) 0.57 5.57 -37.63 1 5 1 48 208.289 3 ↓

Analogs

601314
601314
5688400
5688400
5688402
5688402
449
449

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Popular Name: 1-Ethyl-3-piperidyl benzilate; 3-Piperidinol, 1-ethyl-, benzilate (ester); BRN 0309916; Benzeneacetic acid, alpha-hydroxy-alpha-phenyl-, 1-ethyl-3-piperidinyl ester; Benzilic acid, 1-ethyl-3-piperidyl ester; DEA No. 7482; Ditran JB 318; EPB; EPB (VAN); LS 1-Ethyl-3-piperidyl benzilate; 3…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104303-1-O Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other Other 1 0.50 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.96 0.94 -37.03 2 4 1 50 340.443 6 ↓

Analogs

601314
601314
5688400
5688400
5688402
5688402
449
449

Draw Identity 99% 90% 80% 70%

Popular Name: 1-Ethyl-3-piperidyl benzilate; 3-Piperidinol, 1-ethyl-, benzilate (ester); BRN 0309916; Benzeneacetic acid, alpha-hydroxy-alpha-phenyl-, 1-ethyl-3-piperidinyl ester; Benzilic acid, 1-ethyl-3-piperidyl ester; DEA No. 7482; Ditran JB 318; EPB; EPB (VAN); LS 1-Ethyl-3-piperidyl benzilate; 3…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104303-1-O Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other Other 1 0.50 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.96 0.94 -37.79 2 4 1 50 340.443 6 ↓

Analogs

3635100
3635100
607729
607729
2015882
2015882

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Popular Name: AHR 324; Benzilic acid, 1-ethyl-3-pyrrolidinyl ester, hydrochloride; LS-32492 AHR 324; Benzilic acid, 1-ethyl-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104303-1-O Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other Other 1 0.53 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) 2.69 0.99 -37.71 2 4 1 50 326.416 6 ↓

Analogs

607729
607729
2015882
2015882
3635095
3635095

Draw Identity 99% 90% 80% 70%

Popular Name: AHR 324; Benzilic acid, 1-ethyl-3-pyrrolidinyl ester, hydrochloride; LS-32492 AHR 324; Benzilic acid, 1-ethyl-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104303-1-O Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other Other 1 0.53 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) 2.69 0.67 -37.98 2 4 1 50 326.416 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-Pyridinamine, N-2-propenyl-N-1H-pyrrol-1-yl- (9CI) 4-Pyridinamine, N-2-propenyl-N-1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104303-4-O Muscarinic Acetylcholine Receptor (cluster #4 Of 7), Other Other 6900 0.48 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) 1.98 7.15 -4.66 0 3 0 21 199.257 4 ↓
Lo Low (pH 4.5-6) 1.98 7.44 -37.5 1 3 1 22 200.265 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-Pyridinamine, N-(2-ethenyl-1H-pyrrol-1-yl)-N-methyl- (9CI) 4-Pyridinamine, N-(2-ethenyl-1H-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM1-3-E Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic Eukaryotes 5100 0.49 Binding ≤ 10μM
ADA2A-2-E Alpha-2a Adrenergic Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 950 0.56 Binding ≤ 10μM
ADA2B-2-E Alpha-2b Adrenergic Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 950 0.56 Binding ≤ 10μM
ADA2C-2-E Alpha-2c Adrenergic Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 950 0.56 Binding ≤ 10μM
Z104303-4-O Muscarinic Acetylcholine Receptor (cluster #4 Of 7), Other Other 8800 0.47 Binding ≤ 10μM
Z104304-3-O Adrenergic Receptor Alpha-1 (cluster #3 Of 3), Other Other 5900 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) 2.24 7.73 -5.88 0 3 0 21 199.257 3 ↓
Lo Low (pH 4.5-6) 2.24 8.01 -33.75 1 3 1 22 200.265 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ISOCLOZAPINE ISOCLOZAPINE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.50 Binding ≤ 10μM
5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.53 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
5HT3A-1-E Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 22 0.47 Binding ≤ 10μM
5HT3B-2-E Serotonin 3b (5-HT3b) Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 22 0.47 Binding ≤ 10μM
ACM1-3-E Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic Eukaryotes 6 0.50 Binding ≤ 10μM
DRD1-2-E Dopamine D1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 758 0.37 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 120 0.42 Binding ≤ 10μM
DRD4-1-E Dopamine D4 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 758 0.37 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 758 0.37 Binding ≤ 10μM
DRD2-15-E Dopamine D2 Receptor (cluster #15 Of 24), Eukaryotic Eukaryotes 758 0.37 Binding ≤ 10μM
Z104303-1-O Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other Other 55 0.44 Binding ≤ 10μM
Z104304-2-O Adrenergic Receptor Alpha-1 (cluster #2 Of 3), Other Other 64 0.44 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) 4.14 7.56 -6.67 1 4 0 35 326.831 1 ↓

Parameters Provided:

annotation.name = Z104303
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'Z104303' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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