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)
|
2.26 |
4.48 |
-56.69 |
4 |
7 |
1 |
95 |
401.512 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
2.26 |
3.24 |
-13.64 |
3 |
7 |
0 |
91 |
400.504 |
7 |
↓
|
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADRB1-2-E |
Beta-1 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
4880 |
0.27 |
Binding ≤ 10μM
|
ADRB2-2-E |
Beta-2 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
589 |
0.31 |
Binding ≤ 10μM
|
ADRB3-1-E |
Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1300 |
0.29 |
Binding ≤ 10μM
|
ADRB3-1-E |
Beta-3 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
24 |
0.38 |
Functional ≤ 10μM
|
Reactome Annotations from Targets (via Uniprot)
Description |
Species |
Adrenoceptors |
|
G alpha (s) signalling events |
|
No pre-computed analogs available. Try a structural similarity search.