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)
|
4.51 |
9.38 |
-7.23 |
1 |
3 |
0 |
37 |
289.379 |
3 |
↓
|
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 |
1752 |
0.40 |
Binding ≤ 10μM |
AOFB-2-E |
Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic |
Eukaryotes |
4 |
0.59 |
Binding ≤ 10μM |
Reactome Annotations from Targets (via Uniprot)
Description |
Species |
Enzymatic degradation of dopamine by COMT |
|
Enzymatic degradation of Dopamine by monoamine oxidase |
|
Metabolism of serotonin |
|
Monoamines are oxidized to aldehydes by MAOA and MAOB, producing NH3 and H2O2 |
|
Norepinephrine Neurotransmitter Release Cycle |
|
No pre-computed analogs available. Try a structural similarity search.