|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 4 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ACM2-2-E |
Muscarinic Acetylcholine Receptor M2 (cluster #2 Of 6), Eukaryotic |
Eukaryotes |
130 |
0.27 |
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)
|
-5.35 |
19.65 |
-140.15 |
0 |
6 |
3 |
28 |
510.828 |
21 |
↓
|
|
|
Analogs
-
1530752
-
-
5852922
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 38 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ACM1-4-E |
Muscarinic Acetylcholine Receptor M1 (cluster #4 Of 5), Eukaryotic |
Eukaryotes |
1 |
0.48 |
Binding ≤ 10μM
|
ACM2-2-E |
Muscarinic Acetylcholine Receptor M2 (cluster #2 Of 6), Eukaryotic |
Eukaryotes |
7 |
0.44 |
Binding ≤ 10μM
|
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
1 |
0.48 |
Binding ≤ 10μM
|
Z50425-1-O |
Plasmodium Falciparum (cluster #1 Of 22), Other |
Other |
5012 |
0.29 |
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)
|
4.86 |
11.71 |
-36.8 |
2 |
4 |
1 |
51 |
358.502 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
4.86 |
9.56 |
-6.29 |
1 |
4 |
0 |
50 |
357.494 |
8 |
↓
|
|
|
Analogs
-
5852922
-
-
1530751
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 33 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ACM1-4-E |
Muscarinic Acetylcholine Receptor M1 (cluster #4 Of 5), Eukaryotic |
Eukaryotes |
1 |
0.48 |
Binding ≤ 10μM
|
ACM2-2-E |
Muscarinic Acetylcholine Receptor M2 (cluster #2 Of 6), Eukaryotic |
Eukaryotes |
7 |
0.44 |
Binding ≤ 10μM
|
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
1 |
0.48 |
Binding ≤ 10μM
|
Z50425-1-O |
Plasmodium Falciparum (cluster #1 Of 22), Other |
Other |
5012 |
0.29 |
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)
|
4.86 |
11.72 |
-36.87 |
2 |
4 |
1 |
51 |
358.502 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
4.86 |
9.56 |
-6.05 |
1 |
4 |
0 |
50 |
357.494 |
8 |
↓
|
|
|
Analogs
-
597532
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 29 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ACM1-3-E |
Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic |
Eukaryotes |
6 |
0.36 |
Binding ≤ 10μM
|
ACM2-2-E |
Muscarinic Acetylcholine Receptor M2 (cluster #2 Of 6), Eukaryotic |
Eukaryotes |
63 |
0.32 |
Binding ≤ 10μM
|
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
1 |
0.39 |
Binding ≤ 10μM
|
ACM4-1-E |
Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
9 |
0.35 |
Binding ≤ 10μM
|
ACM5-3-E |
Muscarinic Acetylcholine Receptor M5 (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
2 |
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)
|
4.67 |
11.71 |
-52.82 |
3 |
4 |
1 |
57 |
427.568 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
4.67 |
10.48 |
-13.04 |
2 |
4 |
0 |
56 |
426.56 |
7 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 49 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ACM1-5-E |
Muscarinic Acetylcholine Receptor M1 (cluster #5 Of 5), Eukaryotic |
Eukaryotes |
1 |
0.53 |
Binding ≤ 10μM
|
ACM2-2-E |
Muscarinic Acetylcholine Receptor M2 (cluster #2 Of 6), Eukaryotic |
Eukaryotes |
7 |
0.48 |
Binding ≤ 10μM
|
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
4 |
0.49 |
Binding ≤ 10μM |
ACM4-1-E |
Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
3 |
0.50 |
Binding ≤ 10μM
|
ACM5-2-E |
Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
2 |
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)
|
5.51 |
10.82 |
-31.89 |
2 |
2 |
1 |
25 |
326.504 |
7 |
↓
|
|
|
Analogs
-
6382231
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 31 More
Clustered Target Annotations
Code |
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
-
1717372
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 6 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ACM1-4-E |
Muscarinic Acetylcholine Receptor M1 (cluster #4 Of 5), Eukaryotic |
Eukaryotes |
51 |
0.43 |
Binding ≤ 10μM
|
ACM2-2-E |
Muscarinic Acetylcholine Receptor M2 (cluster #2 Of 6), Eukaryotic |
Eukaryotes |
2 |
0.51 |
Binding ≤ 10μM
|
ACM3-3-E |
Muscarinic Acetylcholine Receptor M3 (cluster #3 Of 5), Eukaryotic |
Eukaryotes |
8 |
0.47 |
Binding ≤ 10μM
|
ACM4-1-E |
Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
7 |
0.48 |
Binding ≤ 10μM
|
ACM5-2-E |
Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
51 |
0.43 |
Binding ≤ 10μM
|
AMYP-1-E |
Pancreatic Alpha-amylase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
46 |
0.43 |
Binding ≤ 10μM
|
Q8WMX0-1-E |
Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
51 |
0.43 |
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)
|
4.59 |
13.14 |
-34.1 |
1 |
3 |
1 |
31 |
326.46 |
9 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
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)
|
7.23 |
18.16 |
-206.41 |
8 |
6 |
4 |
85 |
586.95 |
29 |
↓
|
Hi
High (pH 8-9.5)
|
7.23 |
16.77 |
-145.93 |
7 |
6 |
3 |
80 |
585.942 |
29 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ACM1-3-E |
Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
ACM2-2-E |
Muscarinic Acetylcholine Receptor M2 (cluster #2 Of 6), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
10000 |
0.22 |
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)
|
0.54 |
14.32 |
-36.04 |
1 |
3 |
1 |
29 |
428.596 |
8 |
↓
|
|
|
Analogs
-
534282
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 6 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ACM1-1-E |
Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
ACM2-2-E |
Muscarinic Acetylcholine Receptor M2 (cluster #2 Of 6), Eukaryotic |
Eukaryotes |
7 |
0.46 |
Binding ≤ 10μM
|
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
1 |
0.50 |
Binding ≤ 10μM
|
Q8WMX0-1-E |
Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 12), Other |
Other |
1 |
0.50 |
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)
|
3.91 |
11.88 |
-39.65 |
1 |
4 |
1 |
40 |
336.411 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 22 More
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)
|
3.83 |
12.03 |
-34.53 |
1 |
4 |
1 |
40 |
334.48 |
11 |
↓
|
|
|
Analogs
-
39348609
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 11 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ACM1-5-E |
Muscarinic Acetylcholine Receptor M1 (cluster #5 Of 5), Eukaryotic |
Eukaryotes |
7943 |
0.65 |
Binding ≤ 10μM
|
ACM2-2-E |
Muscarinic Acetylcholine Receptor M2 (cluster #2 Of 6), Eukaryotic |
Eukaryotes |
955 |
0.77 |
Binding ≤ 10μM
|
ACM3-5-E |
Muscarinic Acetylcholine Receptor M3 (cluster #5 Of 5), Eukaryotic |
Eukaryotes |
6166 |
0.66 |
Binding ≤ 10μM
|
ACM4-4-E |
Muscarinic Acetylcholine Receptor M4 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
6310 |
0.66 |
Binding ≤ 10μM
|
ACM5-4-E |
Muscarinic Acetylcholine Receptor M5 (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
6918 |
0.66 |
Binding ≤ 10μM
|
Z104303-7-O |
Muscarinic Acetylcholine Receptor (cluster #7 Of 7), Other |
Other |
6 |
1.05 |
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)
|
-2.56 |
7.34 |
-31.18 |
0 |
2 |
1 |
13 |
154.233 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 25 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ACM2-2-E |
Muscarinic Acetylcholine Receptor M2 (cluster #2 Of 6), Eukaryotic |
Eukaryotes |
59 |
0.92 |
Binding ≤ 10μM
|
ACM4-2-E |
Muscarinic Acetylcholine Receptor M4 (cluster #2 Of 6), Eukaryotic |
Eukaryotes |
1600 |
0.74 |
Binding ≤ 10μM
|
ACM1-1-E |
Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
400 |
0.81 |
Functional ≤ 10μM
|
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
120 |
0.88 |
Functional ≤ 10μM
|
ACM4-1-E |
Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
700 |
0.78 |
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)
|
-3.20 |
7.02 |
-33.28 |
0 |
3 |
1 |
26 |
160.237 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 25 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ACM2-2-E |
Muscarinic Acetylcholine Receptor M2 (cluster #2 Of 6), Eukaryotic |
Eukaryotes |
59 |
0.92 |
Binding ≤ 10μM
|
ACM4-2-E |
Muscarinic Acetylcholine Receptor M4 (cluster #2 Of 6), Eukaryotic |
Eukaryotes |
1600 |
0.74 |
Binding ≤ 10μM
|
ACM1-1-E |
Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
400 |
0.81 |
Functional ≤ 10μM
|
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
120 |
0.88 |
Functional ≤ 10μM
|
ACM4-1-E |
Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
700 |
0.78 |
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)
|
-3.20 |
7.01 |
-33.25 |
0 |
3 |
1 |
26 |
160.237 |
4 |
↓
|
|
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 9 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ACM1-3-E |
Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic |
Eukaryotes |
6 |
0.48 |
Binding ≤ 10μM
|
ACM2-2-E |
Muscarinic Acetylcholine Receptor M2 (cluster #2 Of 6), Eukaryotic |
Eukaryotes |
390 |
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)
|
3.99 |
12.49 |
-41.41 |
1 |
6 |
1 |
77 |
335.424 |
9 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 7 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ACM1-4-E |
Muscarinic Acetylcholine Receptor M1 (cluster #4 Of 5), Eukaryotic |
Eukaryotes |
1 |
0.60 |
Binding ≤ 10μM
|
ACM2-2-E |
Muscarinic Acetylcholine Receptor M2 (cluster #2 Of 6), Eukaryotic |
Eukaryotes |
32 |
0.50 |
Binding ≤ 10μM
|
PCP-1-E |
Lysosomal Pro-X Carboxypeptidase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
26 |
0.51 |
Binding ≤ 10μM
|
SC6A3-1-E |
Dopamine Transporter (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
5180 |
0.35 |
Binding ≤ 10μM
|
SGMR1-1-E |
Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
26 |
0.51 |
Binding ≤ 10μM
|
Z100491-1-O |
Sigma 2 Receptor (cluster #1 Of 2), Other |
Other |
658 |
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)
|
4.03 |
11.8 |
-34.34 |
1 |
3 |
1 |
31 |
290.427 |
8 |
↓
|
|