|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ACM2-4-E |
Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
26 |
0.46 |
Binding ≤ 10μM
|
ACM1-2-E |
Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
3 |
0.52 |
Functional ≤ 10μM
|
ACM2-1-E |
Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
904 |
0.37 |
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)
|
4.09 |
9.1 |
-44.19 |
1 |
3 |
1 |
30 |
344.46 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ACM2-4-E |
Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
20 |
0.47 |
Binding ≤ 10μM
|
ACM1-2-E |
Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
5 |
0.51 |
Functional ≤ 10μM
|
ACM2-1-E |
Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
83 |
0.43 |
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)
|
4.12 |
9.1 |
-42.87 |
1 |
3 |
1 |
30 |
344.46 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ACM2-4-E |
Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
49 |
0.44 |
Binding ≤ 10μM
|
ACM1-2-E |
Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
9 |
0.49 |
Functional ≤ 10μM
|
ACM2-1-E |
Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
673 |
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)
|
4.61 |
9.54 |
-43.32 |
1 |
3 |
1 |
30 |
360.915 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ACM2-4-E |
Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
242 |
0.40 |
Binding ≤ 10μM
|
ACM1-2-E |
Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
107 |
0.42 |
Functional ≤ 10μM
|
ACM2-1-E |
Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
80 |
0.43 |
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)
|
4.63 |
9.55 |
-42.28 |
1 |
3 |
1 |
30 |
360.915 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ACM2-4-E |
Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
28 |
0.44 |
Binding ≤ 10μM
|
ACM1-2-E |
Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
8 |
0.47 |
Functional ≤ 10μM
|
ACM2-1-E |
Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
1655 |
0.34 |
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)
|
4.21 |
9.17 |
-42.13 |
1 |
3 |
1 |
30 |
362.45 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ACM2-4-E |
Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
142 |
0.40 |
Binding ≤ 10μM
|
ACM1-2-E |
Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
46 |
0.43 |
Functional ≤ 10μM
|
ACM2-1-E |
Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
763 |
0.36 |
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)
|
4.72 |
9.61 |
-41.69 |
1 |
3 |
1 |
30 |
378.905 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ACM2-4-E |
Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
788 |
0.36 |
Binding ≤ 10μM
|
ACM1-2-E |
Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
1810 |
0.33 |
Functional ≤ 10μM
|
ACM2-1-E |
Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
528 |
0.37 |
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)
|
5.24 |
10.04 |
-41.48 |
1 |
3 |
1 |
30 |
395.36 |
3 |
↓
|
|