|
|
|
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
-
7360
-
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)
|
6.04 |
15.12 |
-38.61 |
1 |
2 |
1 |
14 |
386.506 |
7 |
↓
|
|
|
Analogs
-
3936683
-
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
|
ACM1-3-E |
Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic |
Eukaryotes |
1 |
0.47 |
Binding ≤ 10μM
|
ACM2-4-E |
Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
9 |
0.42 |
Binding ≤ 10μM
|
ACM2-4-E |
Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
28 |
0.39 |
Binding ≤ 10μM
|
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
1 |
0.47 |
Binding ≤ 10μM
|
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
5 |
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)
|
4.01 |
0.5 |
-37.73 |
1 |
4 |
1 |
34 |
363.481 |
3 |
↓
|
|
|
Analogs
-
12959181
-
-
16969857
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 29 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)
|
4.27 |
12.85 |
-32.6 |
1 |
2 |
1 |
14 |
308.445 |
4 |
↓
|
|
|
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
-
13739802
-
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 |
900 |
0.53 |
Binding ≤ 10μM
|
Z104303-3-O |
Muscarinic Acetylcholine Receptor (cluster #3 Of 7), Other |
Other |
450 |
0.56 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.07 |
6.31 |
-38.16 |
1 |
5 |
1 |
48 |
222.316 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
Pyridine, 1,2,3,6-tetrahydro-1-methyl-5-(2-propyl-2H-1,2,3-triazol-4-yl)- (9CI)
Pyridine, 1,2,3,6-tetrahydro-1-m…
Find On:
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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 |
15 |
0.73 |
Binding ≤ 10μM
|
Z104303-3-O |
Muscarinic Acetylcholine Receptor (cluster #3 Of 7), Other |
Other |
47 |
0.68 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.36 |
6.05 |
-40.87 |
1 |
4 |
1 |
35 |
207.301 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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)
|
3.83 |
8.25 |
-37.65 |
1 |
3 |
1 |
30 |
284.474 |
6 |
↓
|
|
|
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 |
36 |
0.74 |
Binding ≤ 10μM
|
ACM2-3-E |
Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
3200 |
0.55 |
Functional ≤ 10μM
|
ACM3-3-E |
Muscarinic Acetylcholine Receptor M3 (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
3200 |
0.55 |
Functional ≤ 10μM
|
Z104303-3-O |
Muscarinic Acetylcholine Receptor (cluster #3 Of 7), Other |
Other |
9 |
0.80 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.19 |
1.76 |
-38.47 |
1 |
5 |
1 |
48 |
194.262 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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 |
270 |
0.57 |
Binding ≤ 10μM
|
Z104303-3-O |
Muscarinic Acetylcholine Receptor (cluster #3 Of 7), Other |
Other |
300 |
0.57 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.87 |
6.07 |
-35.55 |
1 |
5 |
1 |
48 |
222.316 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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 |
1380 |
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)
|
3.59 |
9.16 |
-21.23 |
1 |
7 |
0 |
94 |
506.353 |
6 |
↓
|
|
|
Analogs
-
601316
-
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 |
0 |
0.00 |
Binding ≤ 10μM
|
ACM3-3-E |
Muscarinic Acetylcholine Receptor M3 (cluster #3 Of 5), Eukaryotic |
Eukaryotes |
1 |
0.48 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
-1.16 |
12.18 |
-33.65 |
1 |
4 |
1 |
47 |
352.454 |
5 |
↓
|
|
|
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
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 |
1850 |
0.50 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.56 |
0.35 |
-36.76 |
1 |
2 |
1 |
17 |
235.738 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
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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 |
9710 |
0.23 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.32 |
8.77 |
-21.51 |
1 |
7 |
0 |
94 |
443.912 |
6 |
↓
|
|
|
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 |
330 |
0.65 |
Binding ≤ 10μM
|
ACM2-3-E |
Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
330 |
0.65 |
Binding ≤ 10μM
|
ACM3-2-E |
Muscarinic Acetylcholine Receptor M3 (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
330 |
0.65 |
Binding ≤ 10μM
|
ACM5-1-E |
Muscarinic Acetylcholine Receptor M5 (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
330 |
0.65 |
Binding ≤ 10μM
|
ACM1-3-E |
Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
16 |
0.78 |
Functional ≤ 10μM
|
ACM2-2-E |
Muscarinic Acetylcholine Receptor M2 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
16 |
0.78 |
Functional ≤ 10μM
|
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
16 |
0.78 |
Functional ≤ 10μM
|
ACM4-1-E |
Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
16 |
0.78 |
Functional ≤ 10μM
|
ACM5-2-E |
Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
16 |
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)
|
-3.42 |
2.59 |
-36.97 |
0 |
3 |
1 |
20 |
193.27 |
2 |
↓
|
|
|
Analogs
-
9585
-
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 |
370 |
0.38 |
Binding ≤ 10μM |
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.02 |
5.61 |
-10.41 |
1 |
5 |
0 |
50 |
324.428 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.02 |
8.05 |
-101.94 |
3 |
5 |
2 |
53 |
326.444 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 5 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 |
179 |
0.30 |
Binding ≤ 10μM |
ACM2-4-E |
Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
73 |
0.32 |
Binding ≤ 10μM
|
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
6000 |
0.24 |
Binding ≤ 10μM
|
Z104303-1-O |
Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other |
Other |
9800 |
0.23 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.13 |
11.36 |
-42.06 |
2 |
7 |
1 |
75 |
422.553 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.13 |
8 |
-14.41 |
1 |
7 |
0 |
74 |
421.545 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
3.13 |
9.44 |
-87.43 |
3 |
7 |
2 |
77 |
423.561 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 5 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 |
179 |
0.30 |
Binding ≤ 10μM |
ACM2-4-E |
Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
73 |
0.32 |
Binding ≤ 10μM
|
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
6000 |
0.24 |
Binding ≤ 10μM
|
Z104303-1-O |
Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other |
Other |
9800 |
0.23 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.13 |
9.44 |
-46.61 |
2 |
7 |
1 |
75 |
422.553 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.13 |
9.32 |
-14.39 |
1 |
7 |
0 |
74 |
421.545 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
3.13 |
9.54 |
-95.84 |
3 |
7 |
2 |
77 |
423.561 |
6 |
↓
|
|
|
Analogs
-
6582254
-
-
11616187
-
-
11616188
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 16 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 |
0.47 |
Binding ≤ 10μM
|
ACM1-3-E |
Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic |
Eukaryotes |
64 |
0.37 |
Binding ≤ 10μM
|
ACM2-4-E |
Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
28 |
0.39 |
Binding ≤ 10μM
|
ACM2-4-E |
Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
120 |
0.36 |
Binding ≤ 10μM
|
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
5 |
0.43 |
Binding ≤ 10μM
|
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
131 |
0.36 |
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)
|
4.01 |
12.7 |
-38.95 |
1 |
4 |
1 |
34 |
363.481 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
-0.51 |
8 |
-24.7 |
2 |
4 |
1 |
49 |
377.489 |
4 |
↓
|
|
|
Analogs
-
25384019
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 1 More
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 |
30 |
0.53 |
Binding ≤ 10μM |
ACM2-3-E |
Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
100 |
0.49 |
Binding ≤ 10μM |
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.90 |
8.88 |
-37.64 |
1 |
4 |
1 |
44 |
271.34 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.90 |
6.54 |
-10.24 |
0 |
4 |
0 |
42 |
270.332 |
4 |
↓
|
|
|
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
-
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
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 |
36 |
0.37 |
Binding ≤ 10μM
|
ACM2-4-E |
Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
480 |
0.32 |
Binding ≤ 10μM
|
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
440 |
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)
|
3.02 |
9.48 |
-39.22 |
2 |
5 |
1 |
54 |
379.48 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 25 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 |
510 |
0.73 |
Binding ≤ 10μM
|
ACM2-3-E |
Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
510 |
0.73 |
Binding ≤ 10μM
|
ACM3-2-E |
Muscarinic Acetylcholine Receptor M3 (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
510 |
0.73 |
Binding ≤ 10μM
|
ACM4-2-E |
Muscarinic Acetylcholine Receptor M4 (cluster #2 Of 6), Eukaryotic |
Eukaryotes |
510 |
0.73 |
Binding ≤ 10μM
|
ACM1-1-E |
Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
4466 |
0.62 |
Functional ≤ 10μM
|
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
10000 |
0.58 |
Functional ≤ 10μM
|
Z104303-2-O |
Muscarinic Acetylcholine Receptor (cluster #2 Of 7), Other |
Other |
8260 |
0.59 |
Binding ≤ 10μM
|
Z50597-11-O |
Rattus Norvegicus (cluster #11 Of 12), Other |
Other |
280 |
0.76 |
Functional ≤ 10μM |
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.04 |
5.73 |
-35.78 |
1 |
3 |
1 |
31 |
170.232 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 26 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 |
510 |
0.73 |
Binding ≤ 10μM
|
ACM2-3-E |
Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
510 |
0.73 |
Binding ≤ 10μM
|
ACM3-2-E |
Muscarinic Acetylcholine Receptor M3 (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
510 |
0.73 |
Binding ≤ 10μM
|
ACM4-2-E |
Muscarinic Acetylcholine Receptor M4 (cluster #2 Of 6), Eukaryotic |
Eukaryotes |
510 |
0.73 |
Binding ≤ 10μM
|
ACM1-1-E |
Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
4466 |
0.62 |
Functional ≤ 10μM
|
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
10000 |
0.58 |
Functional ≤ 10μM
|
Z104303-2-O |
Muscarinic Acetylcholine Receptor (cluster #2 Of 7), Other |
Other |
8260 |
0.59 |
Binding ≤ 10μM
|
Z50597-11-O |
Rattus Norvegicus (cluster #11 Of 12), Other |
Other |
280 |
0.76 |
Functional ≤ 10μM |
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.04 |
5.73 |
-35.74 |
1 |
3 |
1 |
31 |
170.232 |
2 |
↓
|
|
|
Analogs
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
-
3642651
-
-
1530795
-
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 |
700 |
0.62 |
Binding ≤ 10μM
|
ACM2-3-E |
Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
910 |
0.60 |
Binding ≤ 10μM
|
ACM3-2-E |
Muscarinic Acetylcholine Receptor M3 (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
1800 |
0.57 |
Binding ≤ 10μM
|
ACM5-1-E |
Muscarinic Acetylcholine Receptor M5 (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
2300 |
0.56 |
Binding ≤ 10μM
|
Z104303-2-O |
Muscarinic Acetylcholine Receptor (cluster #2 Of 7), Other |
Other |
13 |
0.79 |
Binding ≤ 10μM
|
Z50512-2-O |
Cavia Porcellus (cluster #2 Of 7), Other |
Other |
4300 |
0.54 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
-3.28 |
8 |
-35.62 |
0 |
3 |
1 |
20 |
195.286 |
2 |
↓
|
|
|
Analogs
-
34528627
-
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 |
460 |
0.59 |
Binding ≤ 10μM
|
ACM2-3-E |
Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
970 |
0.56 |
Binding ≤ 10μM
|
ACM2-2-E |
Muscarinic Acetylcholine Receptor M2 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
430 |
0.59 |
Functional ≤ 10μM
|
ACM3-2-E |
Muscarinic Acetylcholine Receptor M3 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
430 |
0.59 |
Functional ≤ 10μM
|
Z104303-2-O |
Muscarinic Acetylcholine Receptor (cluster #2 Of 7), Other |
Other |
690 |
0.58 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.00 |
1.43 |
-43.2 |
1 |
4 |
1 |
41 |
211.285 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
Isoxazolo[4,5-c]pyridine, 4,5,6,7-tetrahydro-3-methoxy-5-methyl- (9CI)
Isoxazolo[4,5-c]pyridine, 4,5,6,…
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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 |
6400 |
0.61 |
Binding ≤ 10μM
|
ACM3-3-E |
Muscarinic Acetylcholine Receptor M3 (cluster #3 Of 5), Eukaryotic |
Eukaryotes |
800 |
0.71 |
Binding ≤ 10μM
|
Z104303-1-O |
Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other |
Other |
28 |
0.88 |
Binding ≤ 10μM
|
Z50512-1-O |
Cavia Porcellus (cluster #1 Of 7), Other |
Other |
830 |
0.71 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.61 |
2.55 |
-42.75 |
1 |
4 |
1 |
40 |
169.204 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
0.61 |
0.13 |
-6.08 |
0 |
4 |
0 |
39 |
168.196 |
1 |
↓
|
|
|
Analogs
-
40164019
-
-
40164021
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 17 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 |
744 |
0.48 |
Binding ≤ 10μM
|
ACM2-1-E |
Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
2960 |
0.43 |
Binding ≤ 10μM
|
EBP-1-E |
3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
7660 |
0.40 |
Binding ≤ 10μM
|
NMD3A-6-E |
Glutamate [NMDA] Receptor Subunit 3A (cluster #6 Of 6), Eukaryotic |
Eukaryotes |
7800 |
0.40 |
Binding ≤ 10μM
|
NMD3B-6-E |
Glutamate [NMDA] Receptor Subunit 3B (cluster #6 Of 6), Eukaryotic |
Eukaryotes |
7800 |
0.40 |
Binding ≤ 10μM
|
NMDE1-5-E |
Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #5 Of 5), Eukaryotic |
Eukaryotes |
7800 |
0.40 |
Binding ≤ 10μM
|
NMDE2-5-E |
Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #5 Of 5), Eukaryotic |
Eukaryotes |
7800 |
0.40 |
Binding ≤ 10μM
|
NMDE3-1-E |
Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
7800 |
0.40 |
Binding ≤ 10μM
|
NMDE4-6-E |
Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #6 Of 6), Eukaryotic |
Eukaryotes |
7800 |
0.40 |
Binding ≤ 10μM
|
NMDZ1-6-E |
Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #6 Of 6), Eukaryotic |
Eukaryotes |
7800 |
0.40 |
Binding ≤ 10μM
|
OPRD-3-E |
Delta Opioid Receptor (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
3950 |
0.42 |
Binding ≤ 10μM
|
OPRK-2-E |
Kappa Opioid Receptor (cluster #2 Of 6), Eukaryotic |
Eukaryotes |
3950 |
0.42 |
Binding ≤ 10μM
|
OPRM-1-E |
Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
3950 |
0.42 |
Binding ≤ 10μM
|
SGMR1-4-E |
Sigma Opioid Receptor (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
89 |
0.55 |
Binding ≤ 10μM
|
SCN2A-1-E |
Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
9210 |
0.39 |
Functional ≤ 10μM
|
ERG2-2-F |
C-8 Sterol Isomerase (cluster #2 Of 2), Fungal |
Fungi |
2000 |
0.44 |
Binding ≤ 10μM
|
Z100491-1-O |
Sigma 2 Receptor (cluster #1 Of 2), Other |
Other |
70 |
0.56 |
Binding ≤ 10μM
|
Z104302-7-O |
Glutamate NMDA Receptor (cluster #7 Of 7), Other |
Other |
9120 |
0.39 |
Binding ≤ 10μM
|
Z50512-3-O |
Cavia Porcellus (cluster #3 Of 7), Other |
Other |
6900 |
0.40 |
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)
|
3.75 |
8.4 |
-25.53 |
4 |
3 |
1 |
50 |
240.33 |
4 |
↓
|
|
|
Analogs
-
6125
-
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 |
8 |
0.47 |
Binding ≤ 10μM
|
ACM2-1-E |
Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
87 |
0.41 |
Binding ≤ 10μM
|
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
5380 |
0.31 |
Binding ≤ 10μM
|
DRD4-3-E |
Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
1000 |
0.35 |
Binding ≤ 10μM
|
Q9WTR4-1-E |
Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1470 |
0.34 |
Binding ≤ 10μM
|
SC6A3-1-E |
Dopamine Transporter (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
30 |
0.44 |
Binding ≤ 10μM
|
SC6A4-3-E |
Serotonin Transporter (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
5120 |
0.31 |
Binding ≤ 10μM
|
SC6A3-1-E |
Dopamine Transporter (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3519 |
0.32 |
Functional ≤ 10μM
|
DRD2-18-E |
Dopamine D2 Receptor (cluster #18 Of 24), Eukaryotic |
Eukaryotes |
1740 |
0.34 |
Binding ≤ 10μM
|
Z50425-1-O |
Plasmodium Falciparum (cluster #1 Of 22), Other |
Other |
794 |
0.36 |
Functional ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 12), Other |
Other |
115 |
0.40 |
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)
|
4.95 |
12.53 |
-34.33 |
1 |
2 |
1 |
14 |
342.89 |
4 |
↓
|
|
|
Analogs
-
13776229
-
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)
|
4.60 |
12.3 |
-38.72 |
1 |
2 |
1 |
14 |
344.425 |
4 |
↓
|
|
|
Analogs
-
4216478
-
-
16970114
-
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 |
316 |
0.36 |
Binding ≤ 10μM
|
ACM2-3-E |
Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
200 |
0.38 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.68 |
2.78 |
-44.26 |
1 |
3 |
1 |
30 |
346.535 |
2 |
↓
|
|
|
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)
|
3.71 |
10.09 |
-33.85 |
3 |
3 |
1 |
40 |
323.46 |
4 |
↓
|
|
|
Analogs
-
13739803
-
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 |
140 |
0.64 |
Binding ≤ 10μM
|
Z104303-3-O |
Muscarinic Acetylcholine Receptor (cluster #3 Of 7), Other |
Other |
78 |
0.66 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.57 |
5.57 |
-37.63 |
1 |
5 |
1 |
48 |
208.289 |
3 |
↓
|
|
|
Analogs
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 |
2140 |
0.50 |
Binding ≤ 10μM
|
ACM2-4-E |
Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
4180 |
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)
|
2.49 |
0.48 |
-38.72 |
1 |
2 |
1 |
17 |
235.738 |
1 |
↓
|
|
|
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 |
5100 |
0.49 |
Binding ≤ 10μM
|
ADA2A-2-E |
Alpha-2a Adrenergic Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
950 |
0.56 |
Binding ≤ 10μM
|
ADA2B-2-E |
Alpha-2b Adrenergic Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
950 |
0.56 |
Binding ≤ 10μM
|
ADA2C-2-E |
Alpha-2c Adrenergic Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
950 |
0.56 |
Binding ≤ 10μM
|
Z104303-4-O |
Muscarinic Acetylcholine Receptor (cluster #4 Of 7), Other |
Other |
8800 |
0.47 |
Binding ≤ 10μM
|
Z104304-3-O |
Adrenergic Receptor Alpha-1 (cluster #3 Of 3), Other |
Other |
5900 |
0.49 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.24 |
7.73 |
-5.88 |
0 |
3 |
0 |
21 |
199.257 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.24 |
8.01 |
-33.75 |
1 |
3 |
1 |
22 |
200.265 |
3 |
↓
|
|
|
Analogs
-
1547932
-
-
1530795
-
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 |
6800 |
0.56 |
Binding ≤ 10μM
|
ACM2-3-E |
Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
926 |
0.65 |
Binding ≤ 10μM
|
Z104303-2-O |
Muscarinic Acetylcholine Receptor (cluster #2 Of 7), Other |
Other |
2600 |
0.60 |
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)
|
0.69 |
1.82 |
-39.64 |
1 |
3 |
1 |
24 |
181.259 |
2 |
↓
|
|
|
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
And 3 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 |
34 |
0.31 |
Binding ≤ 10μM
|
ACM2-4-E |
Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
4 |
0.35 |
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)
|
4.23 |
14.09 |
-85.07 |
3 |
7 |
2 |
77 |
465.642 |
9 |
↓
|
|
|
Analogs
-
75126
-
-
44699629
-
-
44699631
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 69 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
5HT1B-1-E |
Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3700 |
0.35 |
Binding ≤ 10μM
|
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
7800 |
0.33 |
Binding ≤ 10μM
|
5HT2B-1-E |
Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
7800 |
0.33 |
Binding ≤ 10μM
|
5HT2C-1-E |
Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
7800 |
0.33 |
Binding ≤ 10μM
|
5HT3A-1-E |
Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
8 |
0.52 |
Binding ≤ 10μM
|
5HT3B-1-E |
Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
8 |
0.52 |
Binding ≤ 10μM
|
5HT3C-1-E |
Serotonin 3c (5-HT3c) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
8 |
0.52 |
Binding ≤ 10μM
|
5HT3D-1-E |
Serotonin 3d (5-HT3d) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
8 |
0.52 |
Binding ≤ 10μM
|
5HT3E-1-E |
Serotonin 3e (5-HT3e) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
8 |
0.52 |
Binding ≤ 10μM
|
5HT4R-1-E |
Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
960 |
0.38 |
Binding ≤ 10μM
|
ACM1-3-E |
Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic |
Eukaryotes |
910 |
0.38 |
Binding ≤ 10μM
|
CAC1C-1-E |
Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
5400 |
0.34 |
Binding ≤ 10μM
|
CAC1D-1-E |
Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
5400 |
0.34 |
Binding ≤ 10μM
|
GASR-1-E |
Cholecystokinin B Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
680 |
0.39 |
Binding ≤ 10μM
|
HRH1-1-E |
Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
6500 |
0.33 |
Binding ≤ 10μM
|
KCNH2-1-E |
HERG (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
810 |
0.39 |
Binding ≤ 10μM
|
KCNH2-1-E |
HERG (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
813 |
0.39 |
Binding ≤ 10μM
|
OPRM-1-E |
Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
8500 |
0.32 |
Binding ≤ 10μM
|
SGMR1-1-E |
Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
680 |
0.39 |
Binding ≤ 10μM
|
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 2), Other |
Other |
10000 |
0.32 |
Functional ≤ 10μM
|
Z50512-1-O |
Cavia Porcellus (cluster #1 Of 7), Other |
Other |
240 |
0.42 |
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)
|
2.37 |
11.15 |
-37.04 |
1 |
4 |
1 |
41 |
294.378 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.37 |
10.68 |
-21.62 |
0 |
4 |
0 |
40 |
293.37 |
2 |
↓
|
|
|
Analogs
-
44699629
-
-
44699631
-
-
4448
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 73 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
5HT1B-1-E |
Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3700 |
0.35 |
Binding ≤ 10μM
|
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
7800 |
0.33 |
Binding ≤ 10μM
|
5HT2B-1-E |
Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
7800 |
0.33 |
Binding ≤ 10μM
|
5HT2C-1-E |
Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
7800 |
0.33 |
Binding ≤ 10μM
|
5HT3A-1-E |
Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
8 |
0.52 |
Binding ≤ 10μM
|
5HT3B-1-E |
Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
8 |
0.52 |
Binding ≤ 10μM
|
5HT3C-1-E |
Serotonin 3c (5-HT3c) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
8 |
0.52 |
Binding ≤ 10μM
|
5HT3D-1-E |
Serotonin 3d (5-HT3d) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
8 |
0.52 |
Binding ≤ 10μM
|
5HT3E-1-E |
Serotonin 3e (5-HT3e) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
8 |
0.52 |
Binding ≤ 10μM
|
5HT4R-1-E |
Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
960 |
0.38 |
Binding ≤ 10μM
|
ACM1-3-E |
Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic |
Eukaryotes |
910 |
0.38 |
Binding ≤ 10μM
|
CAC1C-1-E |
Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
5400 |
0.34 |
Binding ≤ 10μM
|
CAC1D-1-E |
Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
5400 |
0.34 |
Binding ≤ 10μM
|
GASR-1-E |
Cholecystokinin B Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
680 |
0.39 |
Binding ≤ 10μM
|
HRH1-1-E |
Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
6500 |
0.33 |
Binding ≤ 10μM
|
KCNH2-1-E |
HERG (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
813 |
0.39 |
Binding ≤ 10μM
|
OPRM-1-E |
Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
8500 |
0.32 |
Binding ≤ 10μM
|
SGMR1-1-E |
Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
680 |
0.39 |
Binding ≤ 10μM
|
Z104301-1-O |
GABA-A Receptor; Anion Channel (cluster #1 Of 2), Other |
Other |
10000 |
0.32 |
Functional ≤ 10μM
|
Z50512-1-O |
Cavia Porcellus (cluster #1 Of 7), Other |
Other |
240 |
0.42 |
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)
|
2.37 |
11.1 |
-36.38 |
1 |
4 |
1 |
41 |
294.378 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.37 |
10.62 |
-21.13 |
0 |
4 |
0 |
40 |
293.37 |
2 |
↓
|
|
|
|
|
|
|
|