|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
880 |
0.61 |
Binding ≤ 10μM
|
AOFB-4-E |
Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
880 |
0.61 |
Binding ≤ 10μM
|
NISCH-3-E |
Nischarin (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
880 |
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)
|
2.49 |
0.02 |
-9.01 |
1 |
3 |
0 |
41 |
184.198 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 39 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
5HT2A-2-E |
Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
7790 |
0.45 |
Binding ≤ 10μM
|
5HT2C-1-E |
Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
9340 |
0.44 |
Binding ≤ 10μM
|
5HT6R-2-E |
Serotonin 6 (5-HT6) Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
1480 |
0.51 |
Binding ≤ 10μM
|
5HT7R-2-E |
Serotonin 7 (5-HT7) Receptor (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
5500 |
0.46 |
Binding ≤ 10μM
|
ADA2A-4-E |
Alpha-2a Adrenergic Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
2540 |
0.49 |
Binding ≤ 10μM
|
ADA2B-1-E |
Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
1130 |
0.52 |
Binding ≤ 10μM
|
ADA2C-4-E |
Alpha-2c Adrenergic Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
810 |
0.53 |
Binding ≤ 10μM
|
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
5 |
0.73 |
Binding ≤ 10μM
|
AOFB-6-E |
Monoamine Oxidase B (cluster #6 Of 8), Eukaryotic |
Eukaryotes |
49 |
0.64 |
Binding ≤ 10μM
|
DYR1A-1-E |
Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1A (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
80 |
0.62 |
Binding ≤ 10μM
|
DYRK2-1-E |
Dual-specificity Tyrosine-phosphorylation Regulated Kinase 2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
900 |
0.53 |
Binding ≤ 10μM
|
DYRK3-1-E |
Dual-specificity Tyrosine-phosphorylation Regulated Kinase 3 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
800 |
0.53 |
Binding ≤ 10μM
|
KC1D-1-E |
Casein Kinase I Delta (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1500 |
0.51 |
Binding ≤ 10μM
|
NISCH-3-E |
Nischarin (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
49 |
0.64 |
Binding ≤ 10μM
|
PIM3-1-E |
Serine/threonine-protein Kinase PIM3 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4300 |
0.47 |
Binding ≤ 10μM
|
SC6A2-2-E |
Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
3260 |
0.48 |
Binding ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
50 |
0.64 |
Functional ≤ 10μM
|
Z50607-3-O |
Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other |
Other |
520 |
0.55 |
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)
|
2.63 |
5.25 |
-32.65 |
2 |
3 |
1 |
39 |
213.26 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
2.63 |
4.83 |
-7.3 |
1 |
3 |
0 |
38 |
212.252 |
1 |
↓
|
|
|
Analogs
-
25670
-
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)
|
1.37 |
4.13 |
-29.39 |
2 |
3 |
1 |
39 |
187.222 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 9 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)
|
1.89 |
5.5 |
-48.98 |
2 |
2 |
1 |
22 |
173.239 |
0 |
↓
|
|
|
Analogs
-
19855507
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AOFA-2-E |
Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic |
Eukaryotes |
6790 |
0.56 |
Binding ≤ 10μM
|
AOFB-2-E |
Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic |
Eukaryotes |
6790 |
0.56 |
Binding ≤ 10μM
|
NISCH-3-E |
Nischarin (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
6790 |
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)
|
1.02 |
4.42 |
-53.02 |
2 |
3 |
1 |
34 |
174.227 |
0 |
↓
|
|
|
Analogs
-
26511047
-
-
26512907
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 46 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AOFA-1-E |
Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
3440 |
0.70 |
Binding ≤ 10μM
|
AOFB-1-E |
Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
3440 |
0.70 |
Binding ≤ 10μM
|
NISCH-3-E |
Nischarin (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
3440 |
0.70 |
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)
|
1.27 |
2.6 |
-44.32 |
4 |
2 |
1 |
43 |
147.201 |
1 |
↓
|
|