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 |
0.31 |
-31.79 |
2 |
2 |
1 |
24 |
282.835 |
4 |
↓
|
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADA1A-2-E |
Alpha-1a Adrenergic Receptor (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
523 |
0.46 |
Binding ≤ 10μM
|
Q63380-1-E |
Transporter (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
640 |
0.46 |
Binding ≤ 10μM
|
SC6A2-1-E |
Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
205 |
0.49 |
Binding ≤ 10μM
|
SC6A4-3-E |
Serotonin Transporter (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
13 |
0.58 |
Binding ≤ 10μM
|
ChEMBL Target Annotations
Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADA1A_RAT |
P43140
|
Alpha-1a Adrenergic Receptor, Rat |
523 |
0.46 |
Binding ≤ 1μM
|
SC6A2_HUMAN |
P23975
|
Norepinephrine Transporter, Human |
125 |
0.51 |
Binding ≤ 1μM
|
SC6A4_RAT |
P31652
|
Serotonin Transporter, Rat |
13 |
0.58 |
Binding ≤ 1μM
|
SC6A4_HUMAN |
P31645
|
Serotonin Transporter, Human |
177 |
0.50 |
Binding ≤ 1μM
|
Q63380_RAT |
Q63380
|
Transporter, Rat |
640 |
0.46 |
Binding ≤ 1μM
|
ADA1A_RAT |
P43140
|
Alpha-1a Adrenergic Receptor, Rat |
523 |
0.46 |
Binding ≤ 10μM
|
SC6A2_HUMAN |
P23975
|
Norepinephrine Transporter, Human |
125 |
0.51 |
Binding ≤ 10μM
|
SC6A4_RAT |
P31652
|
Serotonin Transporter, Rat |
13 |
0.58 |
Binding ≤ 10μM
|
SC6A4_HUMAN |
P31645
|
Serotonin Transporter, Human |
177 |
0.50 |
Binding ≤ 10μM
|
Q63380_RAT |
Q63380
|
Transporter, Rat |
640 |
0.46 |
Binding ≤ 10μM
|
Reactome Annotations from Targets (via Uniprot)
Description |
Species |
Adrenoceptors |
|
G alpha (12/13) signalling events |
|
G alpha (q) signalling events |
|
Na+/Cl- dependent neurotransmitter transporters |
|
No pre-computed analogs available. Try a structural similarity search.