|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
18 |
0.47 |
Binding ≤ 10μM |
5HT2B-1-E |
Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
18 |
0.47 |
Binding ≤ 10μM |
5HT2C-1-E |
Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
18 |
0.47 |
Binding ≤ 10μM |
ACM1-1-E |
Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
501 |
0.38 |
Binding ≤ 10μM |
ACM2-4-E |
Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
501 |
0.38 |
Binding ≤ 10μM |
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
501 |
0.38 |
Binding ≤ 10μM |
ACM4-3-E |
Muscarinic Acetylcholine Receptor M4 (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
501 |
0.38 |
Binding ≤ 10μM |
ACM5-2-E |
Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
501 |
0.38 |
Binding ≤ 10μM |
ADA1A-1-E |
Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
12 |
0.48 |
Binding ≤ 10μM |
ADA1B-1-E |
Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
12 |
0.48 |
Binding ≤ 10μM |
ADA1D-1-E |
Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
12 |
0.48 |
Binding ≤ 10μM |
ADA2A-1-E |
Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
783 |
0.37 |
Binding ≤ 10μM |
ADA2B-1-E |
Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
783 |
0.37 |
Binding ≤ 10μM |
ADA2C-1-E |
Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
783 |
0.37 |
Binding ≤ 10μM |
DRD1-1-E |
Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
66 |
0.44 |
Binding ≤ 10μM |
HRH1-1-E |
Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
6 |
0.50 |
Binding ≤ 10μM |
DRD2-4-E |
Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic |
Eukaryotes |
22 |
0.47 |
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)
|
2.83 |
3.58 |
-10.23 |
2 |
5 |
0 |
55 |
328.441 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.83 |
5.92 |
-44.36 |
3 |
5 |
1 |
57 |
329.449 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
-1.22 |
6.39 |
-95.62 |
4 |
5 |
2 |
59 |
330.457 |
1 |
↓
|
|
|
|
|
Analogs
-
39048783
-
-
39048785
-
-
5160057
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ACM1-2-E |
Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
80 |
0.58 |
Binding ≤ 10μM
|
ACM1-2-E |
Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
97 |
0.58 |
Binding ≤ 10μM
|
ACM2-3-E |
Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
16 |
0.64 |
Binding ≤ 10μM
|
ACM2-3-E |
Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
44 |
0.61 |
Binding ≤ 10μM
|
ACM3-2-E |
Muscarinic Acetylcholine Receptor M3 (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
80 |
0.58 |
Binding ≤ 10μM
|
ACM3-2-E |
Muscarinic Acetylcholine Receptor M3 (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
97 |
0.58 |
Binding ≤ 10μM
|
ACM4-1-E |
Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
80 |
0.58 |
Binding ≤ 10μM
|
ACM4-1-E |
Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
97 |
0.58 |
Binding ≤ 10μM
|
ACM5-1-E |
Muscarinic Acetylcholine Receptor M5 (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
80 |
0.58 |
Binding ≤ 10μM
|
ACM5-1-E |
Muscarinic Acetylcholine Receptor M5 (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
97 |
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)
|
1.63 |
1.06 |
-28.79 |
1 |
3 |
1 |
24 |
235.351 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 37 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 |
1 |
0.57 |
Binding ≤ 10μM
|
ACM2-1-E |
Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
19 |
0.49 |
Binding ≤ 10μM
|
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
26 |
0.48 |
Binding ≤ 10μM
|
ACM4-1-E |
Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
7 |
0.52 |
Binding ≤ 10μM
|
ACM5-2-E |
Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
10 |
0.51 |
Binding ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
2512 |
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)
|
4.83 |
10.28 |
-36.84 |
2 |
2 |
1 |
25 |
302.482 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 34 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 |
1 |
0.57 |
Binding ≤ 10μM
|
ACM2-1-E |
Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
19 |
0.49 |
Binding ≤ 10μM
|
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
26 |
0.48 |
Binding ≤ 10μM
|
ACM4-1-E |
Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
7 |
0.52 |
Binding ≤ 10μM
|
ACM5-2-E |
Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
10 |
0.51 |
Binding ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
2512 |
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)
|
4.83 |
9.8 |
-38.56 |
2 |
2 |
1 |
25 |
302.482 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
23 |
0.51 |
Binding ≤ 10μM |
5HT2B-1-E |
Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
23 |
0.51 |
Binding ≤ 10μM |
5HT2C-1-E |
Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
23 |
0.51 |
Binding ≤ 10μM |
ACM1-3-E |
Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic |
Eukaryotes |
333 |
0.43 |
Binding ≤ 10μM |
ACM2-4-E |
Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
333 |
0.43 |
Binding ≤ 10μM |
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
333 |
0.43 |
Binding ≤ 10μM |
ACM4-3-E |
Muscarinic Acetylcholine Receptor M4 (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
333 |
0.43 |
Binding ≤ 10μM |
ACM5-2-E |
Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
333 |
0.43 |
Binding ≤ 10μM |
ADA1A-1-E |
Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
80 |
0.47 |
Binding ≤ 10μM |
ADA1B-1-E |
Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
80 |
0.47 |
Binding ≤ 10μM |
ADA1D-1-E |
Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
80 |
0.47 |
Binding ≤ 10μM |
ADA2A-1-E |
Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
1000 |
0.40 |
Binding ≤ 10μM |
ADA2B-1-E |
Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
1000 |
0.40 |
Binding ≤ 10μM |
ADA2C-1-E |
Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
1000 |
0.40 |
Binding ≤ 10μM |
DRD1-1-E |
Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
203 |
0.45 |
Binding ≤ 10μM |
HRH1-1-E |
Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
22 |
0.51 |
Binding ≤ 10μM |
DRD2-1-E |
Dopamine D2 Receptor (cluster #1 Of 24), Eukaryotic |
Eukaryotes |
9 |
0.54 |
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)
|
2.88 |
7.03 |
-49.22 |
3 |
4 |
1 |
49 |
299.423 |
1 |
↓
|
Ref
Reference (pH 7)
|
2.88 |
8.06 |
-61.76 |
3 |
4 |
1 |
49 |
299.423 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
2.88 |
6.75 |
-10 |
2 |
4 |
0 |
44 |
298.415 |
1 |
↓
|
|
|
|
|
Analogs
-
5065158
-
-
346
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 18 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 |
0 |
0.00 |
Binding ≤ 10μM
|
ACM2-1-E |
Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
1 |
0.55 |
Binding ≤ 10μM
|
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
ACM4-1-E |
Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
ACM5-2-E |
Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
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)
|
-0.85 |
11.13 |
-35.57 |
1 |
4 |
1 |
47 |
318.437 |
5 |
↓
|
|
|
Analogs
-
5065158
-
-
346
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 14 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 |
0 |
0.00 |
Binding ≤ 10μM
|
ACM2-1-E |
Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
1 |
0.55 |
Binding ≤ 10μM
|
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
ACM4-1-E |
Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
ACM5-2-E |
Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
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)
|
-0.85 |
10.75 |
-34.86 |
1 |
4 |
1 |
47 |
318.437 |
5 |
↓
|
|
|
Analogs
-
5065158
-
-
346
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 17 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 |
0 |
0.00 |
Binding ≤ 10μM
|
ACM2-1-E |
Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
1 |
0.55 |
Binding ≤ 10μM
|
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
ACM4-1-E |
Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
ACM5-2-E |
Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
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)
|
-0.85 |
11.14 |
-35.8 |
1 |
4 |
1 |
47 |
318.437 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
5HT1A-1-E |
Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
280 |
0.42 |
Binding ≤ 10μM
|
5HT1B-1-E |
Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
5HT2B-2-E |
Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
5HT2C-2-E |
Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
5HT3A-1-E |
Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
5HT4R-1-E |
Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
5HT7R-1-E |
Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
AA1R-3-E |
Adenosine A1 Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
AA2AR-2-E |
Adenosine A2a Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
AA3R-3-E |
Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
ACES-10-E |
Acetylcholinesterase (cluster #10 Of 12), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
ACM1-2-E |
Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
ACM2-3-E |
Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
980 |
0.38 |
Binding ≤ 10μM
|
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
2800 |
0.35 |
Binding ≤ 10μM
|
ACM4-1-E |
Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
1400 |
0.37 |
Binding ≤ 10μM
|
ACM5-2-E |
Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
4500 |
0.34 |
Binding ≤ 10μM
|
ADA1A-3-E |
Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
18 |
0.49 |
Binding ≤ 10μM
|
ADA1B-1-E |
Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
65 |
0.46 |
Binding ≤ 10μM
|
ADA1D-1-E |
Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
40 |
0.47 |
Binding ≤ 10μM
|
ADA2A-3-E |
Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
530 |
0.40 |
Binding ≤ 10μM
|
ADA2B-1-E |
Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
840 |
0.39 |
Binding ≤ 10μM
|
ADRB1-1-E |
Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
ADRB2-1-E |
Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
AOFA-1-E |
Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
DRD1-1-E |
Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
EDNRA-1-E |
Endothelin Receptor ET-A (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
GASR-1-E |
Cholecystokinin B Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
GCR-1-E |
Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
HRH1-2-E |
Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
610 |
0.40 |
Binding ≤ 10μM
|
HRH2-3-E |
Histamine H2 Receptor (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
HRH3-3-E |
Histamine H3 Receptor (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
LYN-1-E |
Tyrosine-protein Kinase Lyn (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
MC4R-1-E |
Melanocortin Receptor 4 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
MK14-2-E |
MAP Kinase P38 Alpha (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
MT3-1-E |
Metallothionein-3 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
MTR1A-1-E |
Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
NISCH-2-E |
Nischarin (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
NK1R-1-E |
Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
NK2R-1-E |
Neurokinin 2 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
NPY1R-2-E |
Neuropeptide Y Receptor Type 1 (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
NTR1-1-E |
Neurotensin Receptor 1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
OPRK-4-E |
Kappa Opioid Receptor (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
OPRM-1-E |
Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
SC5A7-2-E |
High Affinity Choline Transporter 1 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
SC6A2-1-E |
Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
SC6A3-1-E |
Dopamine Transporter (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
SC6A4-3-E |
Serotonin Transporter (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
1000 |
0.38 |
Binding ≤ 10μM
|
ACM1-3-E |
Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
150 |
0.43 |
Functional ≤ 10μM
|
DRD2-2-E |
Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic |
Eukaryotes |
77 |
0.45 |
Binding ≤ 10μM
|
Z104283-2-O |
Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #2 Of 4), Other |
Other |
1000 |
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)
|
5.33 |
2.67 |
-39.39 |
1 |
2 |
1 |
21 |
302.482 |
8 |
↓
|
|
|
|
|
Analogs
-
601316
-
Draw
Identity
99%
90%
80%
70%
Vendors
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 |
0 |
0.00 |
Binding ≤ 10μM
|
ACM2-1-E |
Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
ACM3-3-E |
Muscarinic Acetylcholine Receptor M3 (cluster #3 Of 5), Eukaryotic |
Eukaryotes |
5 |
0.46 |
Binding ≤ 10μM
|
ACM4-1-E |
Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
ACM5-3-E |
Muscarinic Acetylcholine Receptor M5 (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
Q8WMX0-1-E |
Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
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)
|
2.82 |
0.14 |
-39.1 |
2 |
4 |
1 |
50 |
338.427 |
5 |
↓
|
|
|
Analogs
-
601316
-
Draw
Identity
99%
90%
80%
70%
Vendors
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 |
0 |
0.00 |
Binding ≤ 10μM
|
ACM1-4-E |
Muscarinic Acetylcholine Receptor M1 (cluster #4 Of 5), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
ACM2-1-E |
Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
ACM2-1-E |
Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
2 |
0.49 |
Binding ≤ 10μM
|
ACM3-3-E |
Muscarinic Acetylcholine Receptor M3 (cluster #3 Of 5), Eukaryotic |
Eukaryotes |
1 |
0.50 |
Binding ≤ 10μM
|
ACM3-3-E |
Muscarinic Acetylcholine Receptor M3 (cluster #3 Of 5), Eukaryotic |
Eukaryotes |
5 |
0.46 |
Binding ≤ 10μM
|
ACM4-1-E |
Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
ACM5-3-E |
Muscarinic Acetylcholine Receptor M5 (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
Q8WMX0-1-E |
Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
0 |
0.00 |
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 |
8 |
0.45 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.82 |
0.16 |
-38.7 |
2 |
4 |
1 |
50 |
338.427 |
5 |
↓
|
|
|
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
Clustered Target Annotations
Code |
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
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
Draw
Identity
99%
90%
80%
70%
Vendors
And 12 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 |
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
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 |
44 |
0.31 |
Binding ≤ 10μM
|
ACM2-1-E |
Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
55 |
0.31 |
Binding ≤ 10μM
|
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
30 |
0.32 |
Binding ≤ 10μM
|
ACM4-1-E |
Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
103 |
0.30 |
Binding ≤ 10μM
|
ACM5-2-E |
Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
83 |
0.30 |
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)
|
-1.53 |
6.4 |
-90.09 |
0 |
3 |
2 |
7 |
451.743 |
16 |
↓
|
|
|
Analogs
-
5764620
-
-
31320062
-
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 |
34 |
0.36 |
Binding ≤ 10μM
|
ACM2-1-E |
Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
38 |
0.36 |
Binding ≤ 10μM
|
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
24 |
0.37 |
Binding ≤ 10μM
|
ACM4-1-E |
Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
121 |
0.33 |
Binding ≤ 10μM
|
ACM5-2-E |
Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
228 |
0.32 |
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)
|
-3.66 |
6.02 |
-90.39 |
0 |
3 |
2 |
7 |
395.635 |
12 |
↓
|
|
|
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 |
5HT1A-1-E |
Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
330 |
0.41 |
Binding ≤ 10μM
|
5HT2A-3-E |
Serotonin 2a (5-HT2a) Receptor (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
3 |
0.54 |
Binding ≤ 10μM
|
5HT2C-1-E |
Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
3 |
0.54 |
Binding ≤ 10μM
|
ACM4-3-E |
Muscarinic Acetylcholine Receptor M4 (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
550 |
0.40 |
Binding ≤ 10μM
|
ADA1A-3-E |
Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
3 |
0.54 |
Binding ≤ 10μM
|
ADA1B-1-E |
Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
3 |
0.54 |
Binding ≤ 10μM
|
ADA1D-1-E |
Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
3 |
0.54 |
Binding ≤ 10μM
|
ADA2A-1-E |
Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
960 |
0.38 |
Binding ≤ 10μM
|
ADA2B-1-E |
Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
960 |
0.38 |
Binding ≤ 10μM
|
ADA2C-1-E |
Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
960 |
0.38 |
Binding ≤ 10μM
|
DRD1-1-E |
Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
84 |
0.45 |
Binding ≤ 10μM
|
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
6 |
0.52 |
Binding ≤ 10μM
|
DRD4-3-E |
Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
39 |
0.47 |
Binding ≤ 10μM
|
HRH1-1-E |
Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3 |
0.54 |
Binding ≤ 10μM
|
5HT2A-2-E |
Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
1 |
0.57 |
Functional ≤ 10μM
|
DRD2-14-E |
Dopamine D2 Receptor (cluster #14 Of 24), Eukaryotic |
Eukaryotes |
13 |
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)
|
5.52 |
11.62 |
-37 |
1 |
2 |
1 |
14 |
332.876 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
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 |
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
-
525860
-
-
1088597
-
-
2034193
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 5 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 |
2 |
0.53 |
Binding ≤ 10μM
|
ACM2-3-E |
Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
4 |
0.51 |
Binding ≤ 10μM
|
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
1 |
0.55 |
Binding ≤ 10μM
|
ACM4-1-E |
Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
2 |
0.53 |
Binding ≤ 10μM
|
ACM5-2-E |
Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
2 |
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)
|
-2.93 |
7.41 |
-35.57 |
1 |
5 |
1 |
59 |
318.393 |
5 |
↓
|
|
|
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 |
7240 |
0.38 |
Binding ≤ 10μM |
ACM2-1-E |
Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
5304 |
0.39 |
Binding ≤ 10μM |
ACM3-2-E |
Muscarinic Acetylcholine Receptor M3 (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
2399 |
0.41 |
Binding ≤ 10μM
|
ACM4-4-E |
Muscarinic Acetylcholine Receptor M4 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
9120 |
0.37 |
Binding ≤ 10μM
|
ACM5-4-E |
Muscarinic Acetylcholine Receptor M5 (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
3802 |
0.40 |
Binding ≤ 10μM
|
ACM1-2-E |
Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
4000 |
0.40 |
Functional ≤ 10μM |
ACM3-2-E |
Muscarinic Acetylcholine Receptor M3 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
6500 |
0.38 |
Functional ≤ 10μM
|
Z104303-2-O |
Muscarinic Acetylcholine Receptor (cluster #2 Of 7), Other |
Other |
64 |
0.53 |
Binding ≤ 10μM |
Z50592-4-O |
Oryctolagus Cuniculus (cluster #4 Of 8), Other |
Other |
659 |
0.46 |
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)
|
-0.83 |
8.93 |
-38.89 |
1 |
4 |
1 |
38 |
281.763 |
4 |
↓
|
|
|
Analogs
-
32131087
-
-
32131089
-
-
3995781
-
-
4292831
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 35 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
5HT1A-4-E |
Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
2000 |
0.35 |
Binding ≤ 10μM
|
5HT1B-1-E |
Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
8700 |
0.31 |
Binding ≤ 10μM
|
5HT1D-2-E |
Serotonin 1d (5-HT1d) Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
8700 |
0.31 |
Binding ≤ 10μM
|
5HT1F-1-E |
Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
8700 |
0.31 |
Binding ≤ 10μM
|
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
3 |
0.52 |
Binding ≤ 10μM
|
5HT2B-1-E |
Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
28 |
0.46 |
Binding ≤ 10μM
|
5HT2C-1-E |
Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
28 |
0.46 |
Binding ≤ 10μM
|
5HT3A-1-E |
Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
53 |
0.44 |
Binding ≤ 10μM
|
5HT3B-2-E |
Serotonin 3b (5-HT3b) Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
53 |
0.44 |
Binding ≤ 10μM
|
5HT5A-1-E |
Serotonin 5a (5-HT5a) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1000 |
0.37 |
Binding ≤ 10μM
|
5HT6R-1-E |
Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
10 |
0.49 |
Binding ≤ 10μM
|
5HT7R-1-E |
Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
9 |
0.49 |
Binding ≤ 10μM
|
AA3R-1-E |
Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
156 |
0.41 |
Binding ≤ 10μM
|
ACM1-3-E |
Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic |
Eukaryotes |
9 |
0.49 |
Binding ≤ 10μM
|
ACM2-4-E |
Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
91 |
0.43 |
Binding ≤ 10μM
|
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
34 |
0.45 |
Binding ≤ 10μM
|
ACM4-1-E |
Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
91 |
0.43 |
Binding ≤ 10μM
|
ACM5-2-E |
Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
34 |
0.45 |
Binding ≤ 10μM
|
ADA1A-1-E |
Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
4 |
0.51 |
Binding ≤ 10μM
|
ADA1B-1-E |
Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
4 |
0.51 |
Binding ≤ 10μM
|
ADA1D-1-E |
Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
4 |
0.51 |
Binding ≤ 10μM
|
ADA2A-1-E |
Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
58 |
0.44 |
Binding ≤ 10μM
|
ADA2B-1-E |
Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
58 |
0.44 |
Binding ≤ 10μM
|
ADA2C-1-E |
Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
58 |
0.44 |
Binding ≤ 10μM
|
DRD1-2-E |
Dopamine D1 Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
8000 |
0.31 |
Binding ≤ 10μM
|
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
960 |
0.37 |
Binding ≤ 10μM
|
DRD4-4-E |
Dopamine D4 Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
9 |
0.49 |
Binding ≤ 10μM
|
DRD5-1-E |
Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
890 |
0.37 |
Binding ≤ 10μM
|
HRH1-1-E |
Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2 |
0.53 |
Binding ≤ 10μM
|
HRH2-1-E |
Histamine H2 Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
18 |
0.47 |
Binding ≤ 10μM
|
HRH3-1-E |
Histamine H3 Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
18 |
0.47 |
Binding ≤ 10μM
|
HRH4-1-E |
Histamine H4 Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
70 |
0.44 |
Binding ≤ 10μM
|
KCNH2-1-E |
HERG (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
6490 |
0.32 |
Binding ≤ 10μM
|
Q63380-1-E |
Transporter (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
390 |
0.39 |
Binding ≤ 10μM
|
Q9WTR4-1-E |
Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
697 |
0.37 |
Binding ≤ 10μM
|
SC6A4-1-E |
Serotonin Transporter (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
3900 |
0.33 |
Binding ≤ 10μM
|
SGMR1-1-E |
Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
8500 |
0.31 |
Binding ≤ 10μM
|
HRH3-2-E |
Histamine H3 Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
631 |
0.38 |
Functional ≤ 10μM
|
KCNH2-1-E |
HERG (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
191 |
0.41 |
Functional ≤ 10μM
|
DRD2-15-E |
Dopamine D2 Receptor (cluster #15 Of 24), Eukaryotic |
Eukaryotes |
290 |
0.40 |
Binding ≤ 10μM
|
Z104303-1-O |
Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other |
Other |
51 |
0.44 |
Binding ≤ 10μM
|
Z104304-1-O |
Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other |
Other |
9 |
0.49 |
Binding ≤ 10μM
|
Z102275-1-O |
Hypothalamus (cluster #1 Of 1), Other |
Other |
10 |
0.49 |
Functional ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
7943 |
0.31 |
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 |
7.55 |
-7.08 |
1 |
4 |
0 |
35 |
326.831 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
4.14 |
8.88 |
-23.43 |
2 |
4 |
1 |
36 |
327.839 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
4.14 |
11.23 |
-89.99 |
3 |
4 |
2 |
38 |
328.847 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
112 |
0.42 |
Binding ≤ 10μM |
5HT2B-1-E |
Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
112 |
0.42 |
Binding ≤ 10μM |
5HT2C-1-E |
Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
112 |
0.42 |
Binding ≤ 10μM |
ACM1-3-E |
Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic |
Eukaryotes |
662 |
0.38 |
Binding ≤ 10μM |
ACM2-4-E |
Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
662 |
0.38 |
Binding ≤ 10μM |
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
662 |
0.38 |
Binding ≤ 10μM |
ACM4-3-E |
Muscarinic Acetylcholine Receptor M4 (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
662 |
0.38 |
Binding ≤ 10μM |
ACM5-2-E |
Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
662 |
0.38 |
Binding ≤ 10μM |
ADA1A-1-E |
Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
266 |
0.40 |
Binding ≤ 10μM |
ADA1B-1-E |
Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
266 |
0.40 |
Binding ≤ 10μM |
ADA1D-1-E |
Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
266 |
0.40 |
Binding ≤ 10μM |
DRD1-1-E |
Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
395 |
0.39 |
Binding ≤ 10μM |
HRH1-1-E |
Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
87 |
0.43 |
Binding ≤ 10μM |
DRD2-4-E |
Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic |
Eukaryotes |
119 |
0.42 |
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)
|
2.18 |
9.03 |
-17.08 |
1 |
5 |
0 |
49 |
328.441 |
1 |
↓
|
|
|
Analogs
-
33517
-
-
33518
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
5HT7R-1-E |
Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
5000 |
0.29 |
Binding ≤ 10μM
|
ACM4-1-E |
Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
2000 |
0.31 |
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)
|
-0.79 |
2.82 |
-40.47 |
0 |
5 |
1 |
36 |
354.426 |
2 |
↓
|
|
|
Analogs
-
33517
-
-
33518
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
5HT7R-1-E |
Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
5000 |
0.29 |
Binding ≤ 10μM
|
ACM4-1-E |
Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
2000 |
0.31 |
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)
|
-0.79 |
2.87 |
-40.12 |
0 |
5 |
1 |
36 |
354.426 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ACM1-2-E |
Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
93 |
0.62 |
Binding ≤ 10μM
|
ACM2-3-E |
Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
93 |
0.62 |
Binding ≤ 10μM
|
ACM3-2-E |
Muscarinic Acetylcholine Receptor M3 (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
93 |
0.62 |
Binding ≤ 10μM
|
ACM4-1-E |
Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
93 |
0.62 |
Binding ≤ 10μM
|
ACM5-1-E |
Muscarinic Acetylcholine Receptor M5 (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
93 |
0.62 |
Binding ≤ 10μM
|
Z104303-2-O |
Muscarinic Acetylcholine Receptor (cluster #2 Of 7), Other |
Other |
56 |
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)
|
1.43 |
7.78 |
-37.55 |
1 |
3 |
1 |
25 |
221.324 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ACM1-2-E |
Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
93 |
0.62 |
Binding ≤ 10μM
|
ACM2-3-E |
Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
93 |
0.62 |
Binding ≤ 10μM
|
ACM3-2-E |
Muscarinic Acetylcholine Receptor M3 (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
93 |
0.62 |
Binding ≤ 10μM
|
ACM4-1-E |
Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
93 |
0.62 |
Binding ≤ 10μM
|
ACM5-1-E |
Muscarinic Acetylcholine Receptor M5 (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
93 |
0.62 |
Binding ≤ 10μM
|
Z104303-2-O |
Muscarinic Acetylcholine Receptor (cluster #2 Of 7), Other |
Other |
56 |
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)
|
1.43 |
7.98 |
-38.11 |
1 |
3 |
1 |
25 |
221.324 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ACM2-1-E |
Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
320 |
0.30 |
Binding ≤ 10μM
|
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
430 |
0.30 |
Binding ≤ 10μM
|
ACM4-1-E |
Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
130 |
0.32 |
Binding ≤ 10μM
|
ACM5-2-E |
Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
940 |
0.28 |
Binding ≤ 10μM
|
ACM1-2-E |
Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
7 |
0.38 |
Functional ≤ 10μM
|
DRD2-1-E |
Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
5100 |
0.25 |
Functional ≤ 10μM
|
DRD2-7-E |
Dopamine D2 Receptor (cluster #7 Of 24), Eukaryotic |
Eukaryotes |
2650 |
0.26 |
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)
|
3.78 |
11.4 |
-43.6 |
2 |
5 |
1 |
45 |
405.566 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.78 |
11.64 |
-41.54 |
2 |
5 |
1 |
45 |
405.566 |
4 |
↓
|
|
|
Analogs
-
5750285
-
-
36464350
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 27 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
5HT1A-1-E |
Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
7000 |
0.28 |
Binding ≤ 10μM
|
5HT1B-1-E |
Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
400 |
0.34 |
Binding ≤ 10μM
|
5HT1D-1-E |
Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
400 |
0.34 |
Binding ≤ 10μM
|
5HT1E-1-E |
Serotonin 1e (5-HT1e) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
400 |
0.34 |
Binding ≤ 10μM
|
5HT1F-1-E |
Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
400 |
0.34 |
Binding ≤ 10μM
|
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
30 |
0.41 |
Binding ≤ 10μM
|
5HT2B-2-E |
Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
27 |
0.41 |
Binding ≤ 10μM
|
5HT2C-2-E |
Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
27 |
0.41 |
Binding ≤ 10μM
|
5HT6R-1-E |
Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
6000 |
0.28 |
Binding ≤ 10μM
|
5HT7R-1-E |
Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
263 |
0.35 |
Binding ≤ 10μM
|
ACM1-3-E |
Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic |
Eukaryotes |
5500 |
0.28 |
Binding ≤ 10μM
|
ACM2-1-E |
Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
6120 |
0.28 |
Binding ≤ 10μM
|
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
4670 |
0.29 |
Binding ≤ 10μM
|
ACM4-1-E |
Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
4670 |
0.29 |
Binding ≤ 10μM
|
ACM5-2-E |
Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
4670 |
0.29 |
Binding ≤ 10μM
|
ADA1A-1-E |
Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
19 |
0.42 |
Binding ≤ 10μM
|
ADA1B-1-E |
Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
6 |
0.44 |
Binding ≤ 10μM
|
ADA1D-1-E |
Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
6 |
0.44 |
Binding ≤ 10μM
|
ADA2A-1-E |
Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
9600 |
0.27 |
Binding ≤ 10μM
|
ADA2B-1-E |
Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
9600 |
0.27 |
Binding ≤ 10μM
|
ADA2C-1-E |
Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
9600 |
0.27 |
Binding ≤ 10μM
|
AP2S1-1-E |
AP-2 Complex Subunit Sigma (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
24 |
0.41 |
Binding ≤ 10μM
|
DRD1-1-E |
Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
500 |
0.34 |
Binding ≤ 10μM
|
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
6 |
0.44 |
Binding ≤ 10μM
|
DRD4-3-E |
Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
13 |
0.42 |
Binding ≤ 10μM
|
DRD5-1-E |
Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
9 |
0.43 |
Binding ≤ 10μM
|
EBP-1-E |
3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
190 |
0.36 |
Binding ≤ 10μM
|
HRH1-1-E |
Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
730 |
0.33 |
Binding ≤ 10μM
|
KCNH2-5-E |
HERG (cluster #5 Of 5), Eukaryotic |
Eukaryotes |
7520 |
0.28 |
Binding ≤ 10μM
|
MDR1-1-E |
P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
5300 |
0.28 |
Binding ≤ 10μM
|
OPRD-1-E |
Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
5687 |
0.28 |
Binding ≤ 10μM
|
OPRK-1-E |
Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
5687 |
0.28 |
Binding ≤ 10μM
|
OPRM-1-E |
Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
5687 |
0.28 |
Binding ≤ 10μM
|
Q63380-1-E |
Transporter (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
5500 |
0.28 |
Binding ≤ 10μM
|
SC6A4-3-E |
Serotonin Transporter (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
1800 |
0.31 |
Binding ≤ 10μM
|
SCN1A-2-E |
Sodium Channel Protein Type I Alpha Subunit (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
1200 |
0.32 |
Binding ≤ 10μM
|
SCN2A-1-E |
Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1200 |
0.32 |
Binding ≤ 10μM
|
SCN3A-2-E |
Sodium Channel Protein Type III Alpha Subunit (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
1200 |
0.32 |
Binding ≤ 10μM
|
SCN8A-2-E |
Sodium Channel Protein Type VIII Alpha Subunit (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
1200 |
0.32 |
Binding ≤ 10μM
|
SGMR1-1-E |
Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
6 |
0.44 |
Binding ≤ 10μM
|
DRD1-1-E |
Dopamine D1 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
550 |
0.34 |
Functional ≤ 10μM
|
KCNH2-1-E |
HERG (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
28 |
0.41 |
Functional ≤ 10μM
|
DRD2-2-E |
Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic |
Eukaryotes |
6 |
0.44 |
Binding ≤ 10μM
|
ERG2-2-F |
C-8 Sterol Isomerase (cluster #2 Of 2), Fungal |
Fungi |
1 |
0.48 |
Binding ≤ 10μM
|
Z100491-1-O |
Sigma 2 Receptor (cluster #1 Of 2), Other |
Other |
70 |
0.39 |
Binding ≤ 10μM
|
Z104303-1-O |
Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other |
Other |
7466 |
0.28 |
Binding ≤ 10μM
|
Z104304-1-O |
Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other |
Other |
9 |
0.43 |
Binding ≤ 10μM
|
Z103204-1-O |
A427 (cluster #1 Of 4), Other |
Other |
10000 |
0.27 |
Functional ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
3162 |
0.30 |
Functional ≤ 10μM
|
Z50466-1-O |
Trypanosoma Cruzi (cluster #1 Of 8), Other |
Other |
7000 |
0.28 |
Functional ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 12), Other |
Other |
10 |
0.43 |
Functional ≤ 10μM
|
Z80091-1-O |
CHO-hD3 (cluster #1 Of 1), Other |
Other |
9 |
0.43 |
Functional ≤ 10μM
|
Q4U254-1-V |
Human Rhinovirus A Protease (cluster #1 Of 3), Viral |
Viruses |
100 |
0.38 |
Binding ≤ 10μM
|
Q72874-1-V |
Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral |
Viruses |
100 |
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)
|
4.30 |
10.74 |
-49.71 |
2 |
3 |
1 |
42 |
376.879 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 1 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
|
ACM2-4-E |
Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
ACM3-3-E |
Muscarinic Acetylcholine Receptor M3 (cluster #3 Of 5), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
ACM4-1-E |
Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
ACM5-3-E |
Muscarinic Acetylcholine Receptor M5 (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
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)
|
0.59 |
14.06 |
-41.76 |
1 |
5 |
1 |
56 |
484.663 |
10 |
↓
|
Hi
High (pH 8-9.5)
|
0.59 |
14.78 |
-62.29 |
0 |
5 |
0 |
59 |
483.655 |
10 |
↓
|
|
|
Analogs
-
26153628
-
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 |
6559 |
0.25 |
Binding ≤ 10μM
|
ACM2-4-E |
Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
3441 |
0.26 |
Binding ≤ 10μM
|
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
950 |
0.29 |
Binding ≤ 10μM
|
ACM4-3-E |
Muscarinic Acetylcholine Receptor M4 (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
91 |
0.34 |
Binding ≤ 10μM
|
ACM5-3-E |
Muscarinic Acetylcholine Receptor M5 (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
7412 |
0.25 |
Binding ≤ 10μM
|
ACM4-2-E |
Muscarinic Acetylcholine Receptor M4 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
54 |
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)
|
3.74 |
7.45 |
-14.06 |
1 |
6 |
0 |
64 |
392.455 |
4 |
↓
|
|
|
Analogs
-
26153621
-
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 |
6559 |
0.25 |
Binding ≤ 10μM
|
ACM2-4-E |
Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
3441 |
0.26 |
Binding ≤ 10μM
|
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
950 |
0.29 |
Binding ≤ 10μM
|
ACM4-3-E |
Muscarinic Acetylcholine Receptor M4 (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
91 |
0.34 |
Binding ≤ 10μM
|
ACM5-3-E |
Muscarinic Acetylcholine Receptor M5 (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
7412 |
0.25 |
Binding ≤ 10μM
|
ACM4-2-E |
Muscarinic Acetylcholine Receptor M4 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
54 |
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)
|
3.74 |
7.47 |
-16.16 |
1 |
6 |
0 |
64 |
392.455 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 37 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
5HT1A-4-E |
Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
610 |
0.40 |
Binding ≤ 10μM
|
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
9 |
0.51 |
Binding ≤ 10μM
|
5HT2B-1-E |
Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
10 |
0.51 |
Binding ≤ 10μM |
5HT2C-1-E |
Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
7 |
0.52 |
Binding ≤ 10μM
|
5HT6R-2-E |
Serotonin 6 (5-HT6) Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
6 |
0.52 |
Binding ≤ 10μM
|
5HT7R-2-E |
Serotonin 7 (5-HT7) Receptor (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
365 |
0.41 |
Binding ≤ 10μM
|
ACM1-3-E |
Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic |
Eukaryotes |
68 |
0.46 |
Binding ≤ 10μM |
ACM2-4-E |
Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
68 |
0.46 |
Binding ≤ 10μM |
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
68 |
0.46 |
Binding ≤ 10μM |
ACM4-3-E |
Muscarinic Acetylcholine Receptor M4 (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
68 |
0.46 |
Binding ≤ 10μM |
ACM5-2-E |
Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
68 |
0.46 |
Binding ≤ 10μM |
ADA1A-1-E |
Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
7 |
0.52 |
Binding ≤ 10μM
|
ADA1B-1-E |
Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
7 |
0.52 |
Binding ≤ 10μM
|
ADA1D-1-E |
Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
7 |
0.52 |
Binding ≤ 10μM
|
ADA2A-1-E |
Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
2870 |
0.35 |
Binding ≤ 10μM
|
ADA2B-1-E |
Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
2870 |
0.35 |
Binding ≤ 10μM
|
ADA2C-1-E |
Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
2870 |
0.35 |
Binding ≤ 10μM
|
DRD1-1-E |
Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
52 |
0.46 |
Binding ≤ 10μM
|
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
54 |
0.46 |
Binding ≤ 10μM
|
DRD4-1-E |
Dopamine D4 Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
50 |
0.46 |
Binding ≤ 10μM
|
HRH1-1-E |
Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
7 |
0.52 |
Binding ≤ 10μM |
KCNH2-1-E |
HERG (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
6740 |
0.33 |
Binding ≤ 10μM
|
Q63380-1-E |
Transporter (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2000 |
0.36 |
Binding ≤ 10μM
|
Q9WTR4-1-E |
Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
958 |
0.38 |
Binding ≤ 10μM
|
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
4 |
0.53 |
Functional ≤ 10μM
|
DRD2-1-E |
Dopamine D2 Receptor (cluster #1 Of 24), Eukaryotic |
Eukaryotes |
69 |
0.46 |
Binding ≤ 10μM
|
Z104304-1-O |
Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other |
Other |
88 |
0.45 |
Binding ≤ 10μM
|
Z50594-1-O |
Mus Musculus (cluster #1 Of 9), Other |
Other |
10 |
0.51 |
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)
|
3.47 |
6.89 |
-8.12 |
1 |
4 |
0 |
35 |
312.442 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 40 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
5HT1A-1-E |
Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
230 |
0.34 |
Binding ≤ 10μM |
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
82 |
0.37 |
Binding ≤ 10μM
|
5HT2B-1-E |
Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
220 |
0.35 |
Binding ≤ 10μM
|
5HT2C-1-E |
Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
3820 |
0.28 |
Binding ≤ 10μM
|
5HT6R-2-E |
Serotonin 6 (5-HT6) Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
1400 |
0.30 |
Binding ≤ 10μM
|
ACM1-1-E |
Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
56 |
0.38 |
Binding ≤ 10μM
|
ACM2-4-E |
Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
1020 |
0.31 |
Binding ≤ 10μM
|
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
1020 |
0.31 |
Binding ≤ 10μM
|
ACM4-1-E |
Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
1020 |
0.31 |
Binding ≤ 10μM
|
ACM5-3-E |
Muscarinic Acetylcholine Receptor M5 (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
1020 |
0.31 |
Binding ≤ 10μM
|
ADA1A-1-E |
Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
58 |
0.38 |
Binding ≤ 10μM
|
ADA1B-1-E |
Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
58 |
0.38 |
Binding ≤ 10μM
|
ADA1D-1-E |
Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
58 |
0.38 |
Binding ≤ 10μM
|
ADA2A-1-E |
Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
87 |
0.37 |
Binding ≤ 10μM
|
ADA2B-1-E |
Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
87 |
0.37 |
Binding ≤ 10μM
|
ADA2C-1-E |
Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
87 |
0.37 |
Binding ≤ 10μM
|
DRD1-1-E |
Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
4240 |
0.28 |
Binding ≤ 10μM
|
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
650 |
0.32 |
Binding ≤ 10μM
|
DRD4-2-E |
Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
2200 |
0.29 |
Binding ≤ 10μM
|
HRH1-1-E |
Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
9 |
0.42 |
Binding ≤ 10μM
|
KCNH2-2-E |
HERG (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
5754 |
0.27 |
Binding ≤ 10μM
|
Q63380-1-E |
Transporter (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
680 |
0.32 |
Binding ≤ 10μM
|
DRD2-4-E |
Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic |
Eukaryotes |
330 |
0.34 |
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)
|
3.49 |
6.32 |
-12.1 |
1 |
5 |
0 |
49 |
383.517 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 41 More
Clustered Target Annotations
Code |
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
-
1547932
-
-
3642651
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ACES-5-E |
Acetylcholinesterase (cluster #5 Of 12), Eukaryotic |
Eukaryotes |
1500 |
0.54 |
Binding ≤ 10μM
|
ACM1-2-E |
Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
270 |
0.61 |
Binding ≤ 10μM
|
ACM2-3-E |
Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
1500 |
0.54 |
Binding ≤ 10μM
|
ACM3-2-E |
Muscarinic Acetylcholine Receptor M3 (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
930 |
0.56 |
Binding ≤ 10μM
|
ACM4-1-E |
Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
5 |
0.77 |
Binding ≤ 10μM
|
ACM5-1-E |
Muscarinic Acetylcholine Receptor M5 (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
930 |
0.56 |
Binding ≤ 10μM
|
ACM2-2-E |
Muscarinic Acetylcholine Receptor M2 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
84 |
0.66 |
Functional ≤ 10μM |
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
50 |
0.68 |
Functional ≤ 10μM
|
Z104303-2-O |
Muscarinic Acetylcholine Receptor (cluster #2 Of 7), Other |
Other |
93 |
0.66 |
Binding ≤ 10μM
|
Z50512-2-O |
Cavia Porcellus (cluster #2 Of 7), Other |
Other |
44 |
0.69 |
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)
|
1.10 |
7.27 |
-38.95 |
1 |
3 |
1 |
25 |
207.297 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.10 |
4.79 |
-10.78 |
0 |
3 |
0 |
24 |
206.289 |
2 |
↓
|
|
|
Analogs
-
532225
-
-
6777
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 4 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AA3R-3-E |
Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
2 |
0.51 |
Binding ≤ 10μM
|
ACM3-4-E |
Muscarinic Acetylcholine Receptor M3 (cluster #4 Of 5), Eukaryotic |
Eukaryotes |
67 |
0.42 |
Binding ≤ 10μM
|
ACM4-1-E |
Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
1 |
0.53 |
Binding ≤ 10μM
|
ACM5-2-E |
Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
1 |
0.53 |
Binding ≤ 10μM
|
Z50425-1-O |
Plasmodium Falciparum (cluster #1 Of 22), Other |
Other |
3981 |
0.32 |
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)
|
-0.19 |
14.24 |
-35.8 |
0 |
3 |
1 |
26 |
324.444 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 7 More
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 |
250 |
0.42 |
Binding ≤ 10μM
|
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
90 |
0.45 |
Binding ≤ 10μM
|
ACM4-1-E |
Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
290 |
0.42 |
Binding ≤ 10μM
|
ACM5-2-E |
Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
51 |
0.46 |
Binding ≤ 10μM
|
KCNH2-1-E |
HERG (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
5350 |
0.34 |
Binding ≤ 10μM
|
ACM1-2-E |
Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
18 |
0.49 |
Functional ≤ 10μM
|
ACM4-2-E |
Muscarinic Acetylcholine Receptor M4 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
400 |
0.41 |
Functional ≤ 10μM
|
ACM5-1-E |
Muscarinic Acetylcholine Receptor M5 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
170 |
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)
|
-0.50 |
8.07 |
-102.75 |
4 |
4 |
2 |
51 |
314.82 |
0 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 38 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
5HT1A-1-E |
Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
430 |
0.30 |
Binding ≤ 10μM
|
5HT1B-1-E |
Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
55 |
0.34 |
Binding ≤ 10μM
|
5HT1D-1-E |
Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
55 |
0.34 |
Binding ≤ 10μM
|
5HT1E-1-E |
Serotonin 1e (5-HT1e) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
55 |
0.34 |
Binding ≤ 10μM
|
5HT1F-1-E |
Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
55 |
0.34 |
Binding ≤ 10μM
|
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
2 |
0.41 |
Binding ≤ 10μM
|
5HT2B-1-E |
Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
2 |
0.41 |
Binding ≤ 10μM
|
5HT2C-1-E |
Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
2 |
0.41 |
Binding ≤ 10μM
|
5HT6R-2-E |
Serotonin 6 (5-HT6) Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
224 |
0.31 |
Binding ≤ 10μM
|
5HT7R-1-E |
Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
4 |
0.39 |
Binding ≤ 10μM
|
ACM1-3-E |
Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic |
Eukaryotes |
6300 |
0.24 |
Binding ≤ 10μM
|
ACM2-4-E |
Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
6300 |
0.24 |
Binding ≤ 10μM
|
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
6300 |
0.24 |
Binding ≤ 10μM
|
ACM4-3-E |
Muscarinic Acetylcholine Receptor M4 (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
6300 |
0.24 |
Binding ≤ 10μM
|
ACM5-3-E |
Muscarinic Acetylcholine Receptor M5 (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
6300 |
0.24 |
Binding ≤ 10μM
|
ADA1A-1-E |
Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
13 |
0.37 |
Binding ≤ 10μM
|
ADA1B-1-E |
Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
2 |
0.41 |
Binding ≤ 10μM
|
ADA1D-1-E |
Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
2 |
0.41 |
Binding ≤ 10μM
|
ADA2A-1-E |
Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
25 |
0.35 |
Binding ≤ 10μM
|
ADA2B-1-E |
Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
8 |
0.38 |
Binding ≤ 10μM
|
ADA2C-1-E |
Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
8 |
0.38 |
Binding ≤ 10μM
|
DRD1-1-E |
Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
620 |
0.29 |
Binding ≤ 10μM
|
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
10 |
0.37 |
Binding ≤ 10μM
|
DRD4-3-E |
Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
9 |
0.38 |
Binding ≤ 10μM
|
HRH1-1-E |
Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
88 |
0.33 |
Binding ≤ 10μM
|
KCNH2-1-E |
HERG (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
920 |
0.28 |
Binding ≤ 10μM
|
SC6A4-1-E |
Serotonin Transporter (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
1400 |
0.27 |
Binding ≤ 10μM
|
SGMR1-1-E |
Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
4300 |
0.25 |
Binding ≤ 10μM
|
KCNH2-1-E |
HERG (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
163 |
0.32 |
Functional ≤ 10μM
|
DRD2-4-E |
Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic |
Eukaryotes |
7 |
0.38 |
Binding ≤ 10μM
|
Z104304-1-O |
Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other |
Other |
3 |
0.40 |
Binding ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
10000 |
0.23 |
Functional ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 12), Other |
Other |
35 |
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)
|
2.96 |
12.27 |
-47.95 |
1 |
6 |
1 |
65 |
411.501 |
4 |
↓
|
|
|
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 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)
|
1.34 |
6.24 |
-43.52 |
2 |
7 |
1 |
75 |
352.418 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.34 |
6.04 |
-38.61 |
2 |
7 |
1 |
75 |
352.418 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.34 |
3.86 |
-15.5 |
1 |
7 |
0 |
74 |
351.41 |
2 |
↓
|
|
|
Analogs
-
4866012
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ACM1-2-E |
Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
2900 |
0.31 |
Functional ≤ 10μM
|
ACM2-1-E |
Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
6900 |
0.29 |
Functional ≤ 10μM
|
ACM4-2-E |
Muscarinic Acetylcholine Receptor M4 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
3700 |
0.30 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.25 |
-0.72 |
-43.84 |
2 |
4 |
1 |
36 |
358.893 |
4 |
↓
|
|