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)
|
2.02 |
3.6 |
-7.6 |
0 |
4 |
0 |
40 |
235.283 |
3 |
↓
|
|
Lo
Low (pH 4.5-6)
|
2.02 |
4.52 |
-34.46 |
1 |
4 |
1 |
42 |
236.291 |
3 |
↓
|
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 |
2000 |
0.47 |
Binding ≤ 10μM
|
ChEMBL Target Annotations
| Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
AOFA_HUMAN |
P21397
|
Monoamine Oxidase A, Human |
2000 |
0.47 |
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.
