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)
|
3.16 |
10.35 |
-7.87 |
1 |
4 |
0 |
41 |
268.364 |
5 |
↓
|
|
Mid
Mid (pH 6-8)
|
3.16 |
10.76 |
-28.23 |
2 |
4 |
1 |
42 |
269.372 |
5 |
↓
|
Clustered Target Annotations
| Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
ACES-5-E |
Acetylcholinesterase (cluster #5 Of 12), Eukaryotic |
Eukaryotes |
9800 |
0.35 |
Binding ≤ 10μM
|
ChEMBL Target Annotations
| Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
ACES_HUMAN |
P22303
|
Acetylcholinesterase, Human |
9800 |
0.35 |
Binding ≤ 10μM
|
Reactome Annotations from Targets (via Uniprot)
| Description |
Species |
|
Neurotransmitter Clearance In The Synaptic Cleft |
|
|
Synthesis of PC |
|
|
Synthesis, secretion, and deacylation of Ghrelin |
|
No pre-computed analogs available. Try a structural similarity search.
