|
Analogs
-
32117815
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 4 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ACM4-1-E |
Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
6000 |
0.41 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.34 |
-3.13 |
-9.49 |
3 |
4 |
0 |
68 |
263.366 |
2 |
↓
|
|
|
Analogs
-
39327876
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 12 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ACM4-1-E |
Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
1300 |
0.37 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.06 |
-3.54 |
-9.55 |
3 |
4 |
0 |
68 |
311.41 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
3.06 |
-3.5 |
-32.88 |
4 |
4 |
1 |
69 |
312.418 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 11 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ACM4-1-E |
Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
400 |
0.39 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.74 |
-3.69 |
-9.37 |
3 |
4 |
0 |
68 |
345.855 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
3.74 |
-3.65 |
-33.43 |
4 |
4 |
1 |
69 |
346.863 |
3 |
↓
|
|
|
|
|
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 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
-
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
-
13738330
-
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 |
359 |
0.90 |
Binding ≤ 10μM
|
ACM2-5-E |
Muscarinic Acetylcholine Receptor M2 (cluster #5 Of 6), Eukaryotic |
Eukaryotes |
9200 |
0.71 |
Binding ≤ 10μM
|
ACM3-4-E |
Muscarinic Acetylcholine Receptor M3 (cluster #4 Of 5), Eukaryotic |
Eukaryotes |
9200 |
0.71 |
Binding ≤ 10μM
|
ACM4-6-E |
Muscarinic Acetylcholine Receptor M4 (cluster #6 Of 6), Eukaryotic |
Eukaryotes |
9200 |
0.71 |
Binding ≤ 10μM
|
Z104303-2-O |
Muscarinic Acetylcholine Receptor (cluster #2 Of 7), Other |
Other |
9200 |
0.71 |
Binding ≤ 10μM |
Z50597-3-O |
Rattus Norvegicus (cluster #3 Of 12), Other |
Other |
750 |
0.86 |
Functional ≤ 10μM |
Z80024-3-O |
A9 (Fibroblast Cells) (cluster #3 Of 3), Other |
Other |
1600 |
0.81 |
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)
|
0.04 |
-1.17 |
-37.03 |
2 |
4 |
1 |
52 |
143.166 |
2 |
↓
|
|
|
Analogs
-
3786156
-
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 |
359 |
0.90 |
Binding ≤ 10μM
|
ACM2-5-E |
Muscarinic Acetylcholine Receptor M2 (cluster #5 Of 6), Eukaryotic |
Eukaryotes |
9200 |
0.71 |
Binding ≤ 10μM
|
ACM3-4-E |
Muscarinic Acetylcholine Receptor M3 (cluster #4 Of 5), Eukaryotic |
Eukaryotes |
9200 |
0.71 |
Binding ≤ 10μM
|
ACM4-6-E |
Muscarinic Acetylcholine Receptor M4 (cluster #6 Of 6), Eukaryotic |
Eukaryotes |
9200 |
0.71 |
Binding ≤ 10μM
|
Z104303-2-O |
Muscarinic Acetylcholine Receptor (cluster #2 Of 7), Other |
Other |
9200 |
0.71 |
Binding ≤ 10μM |
Z50597-3-O |
Rattus Norvegicus (cluster #3 Of 12), Other |
Other |
750 |
0.86 |
Functional ≤ 10μM |
Z80024-3-O |
A9 (Fibroblast Cells) (cluster #3 Of 3), Other |
Other |
1600 |
0.81 |
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)
|
0.05 |
2.16 |
-37.02 |
2 |
4 |
1 |
52 |
143.166 |
2 |
↓
|
|
|
Analogs
-
13738331
-
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 |
2200 |
0.72 |
Binding ≤ 10μM
|
ACM2-5-E |
Muscarinic Acetylcholine Receptor M2 (cluster #5 Of 6), Eukaryotic |
Eukaryotes |
2200 |
0.72 |
Binding ≤ 10μM
|
ACM3-4-E |
Muscarinic Acetylcholine Receptor M3 (cluster #4 Of 5), Eukaryotic |
Eukaryotes |
2200 |
0.72 |
Binding ≤ 10μM
|
ACM4-6-E |
Muscarinic Acetylcholine Receptor M4 (cluster #6 Of 6), Eukaryotic |
Eukaryotes |
2200 |
0.72 |
Binding ≤ 10μM
|
Z104303-2-O |
Muscarinic Acetylcholine Receptor (cluster #2 Of 7), Other |
Other |
2200 |
0.72 |
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)
|
0.42 |
-1.2 |
-36.71 |
2 |
4 |
1 |
52 |
157.193 |
3 |
↓
|
|
|
Analogs
-
3786169
-
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 |
2200 |
0.72 |
Binding ≤ 10μM
|
ACM2-5-E |
Muscarinic Acetylcholine Receptor M2 (cluster #5 Of 6), Eukaryotic |
Eukaryotes |
2200 |
0.72 |
Binding ≤ 10μM
|
ACM3-4-E |
Muscarinic Acetylcholine Receptor M3 (cluster #4 Of 5), Eukaryotic |
Eukaryotes |
2200 |
0.72 |
Binding ≤ 10μM
|
ACM4-6-E |
Muscarinic Acetylcholine Receptor M4 (cluster #6 Of 6), Eukaryotic |
Eukaryotes |
2200 |
0.72 |
Binding ≤ 10μM
|
Z104303-2-O |
Muscarinic Acetylcholine Receptor (cluster #2 Of 7), Other |
Other |
2200 |
0.72 |
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)
|
0.42 |
3.09 |
-36.72 |
2 |
4 |
1 |
52 |
157.193 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 10 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 |
340 |
0.82 |
Binding ≤ 10μM
|
ACM2-3-E |
Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
340 |
0.82 |
Binding ≤ 10μM
|
ACM3-4-E |
Muscarinic Acetylcholine Receptor M3 (cluster #4 Of 5), Eukaryotic |
Eukaryotes |
340 |
0.82 |
Binding ≤ 10μM
|
ACM4-5-E |
Muscarinic Acetylcholine Receptor M4 (cluster #5 Of 6), Eukaryotic |
Eukaryotes |
340 |
0.82 |
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)
|
-0.51 |
1.67 |
-43.76 |
2 |
3 |
1 |
43 |
156.205 |
0 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 43 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 |
6900 |
0.48 |
Binding ≤ 10μM
|
ACM2-4-E |
Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
9800 |
0.47 |
Binding ≤ 10μM |
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
7600 |
0.48 |
Binding ≤ 10μM
|
ACM4-6-E |
Muscarinic Acetylcholine Receptor M4 (cluster #6 Of 6), Eukaryotic |
Eukaryotes |
7600 |
0.48 |
Binding ≤ 10μM
|
ACM1-2-E |
Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
8792 |
0.47 |
Functional ≤ 10μM
|
Z104303-1-O |
Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other |
Other |
83 |
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)
|
-0.24 |
7.74 |
-43.71 |
1 |
4 |
1 |
45 |
209.269 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
-0.24 |
7.23 |
-12.41 |
0 |
4 |
0 |
44 |
208.261 |
3 |
↓
|
|
|
Analogs
-
3790076
-
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 |
460 |
0.68 |
Binding ≤ 10μM
|
ACM2-3-E |
Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
460 |
0.68 |
Binding ≤ 10μM
|
ACM3-4-E |
Muscarinic Acetylcholine Receptor M3 (cluster #4 Of 5), Eukaryotic |
Eukaryotes |
460 |
0.68 |
Binding ≤ 10μM
|
ACM4-6-E |
Muscarinic Acetylcholine Receptor M4 (cluster #6 Of 6), Eukaryotic |
Eukaryotes |
460 |
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)
|
1.86 |
1.1 |
-32.99 |
1 |
2 |
1 |
13 |
182.287 |
0 |
↓
|
|
|
Analogs
-
4140
-
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 |
460 |
0.68 |
Binding ≤ 10μM
|
ACM2-3-E |
Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
460 |
0.68 |
Binding ≤ 10μM
|
ACM3-4-E |
Muscarinic Acetylcholine Receptor M3 (cluster #4 Of 5), Eukaryotic |
Eukaryotes |
460 |
0.68 |
Binding ≤ 10μM
|
ACM4-6-E |
Muscarinic Acetylcholine Receptor M4 (cluster #6 Of 6), Eukaryotic |
Eukaryotes |
460 |
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)
|
1.86 |
1.09 |
-32.95 |
1 |
2 |
1 |
13 |
182.287 |
0 |
↓
|
|
|
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
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
-
9064387
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 3 More
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 |
490 |
0.38 |
Functional ≤ 10μM
|
ACM4-2-E |
Muscarinic Acetylcholine Receptor M4 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
5100 |
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)
|
4.54 |
10.6 |
-41.57 |
2 |
4 |
1 |
37 |
338.903 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
4.54 |
8.39 |
-9.28 |
1 |
4 |
0 |
36 |
337.895 |
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 3), Eukaryotic |
Eukaryotes |
580 |
0.30 |
Functional ≤ 10μM
|
ACM4-2-E |
Muscarinic Acetylcholine Receptor M4 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
7900 |
0.25 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
5.27 |
-0.81 |
-46.39 |
2 |
5 |
1 |
46 |
416.973 |
8 |
↓
|
|