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)
|
3.63 |
8.45 |
-85.05 |
4 |
9 |
0 |
140 |
613.765 |
12 |
↓
|
Hi
High (pH 8-9.5)
|
3.63 |
7.08 |
-60.8 |
3 |
9 |
-1 |
135 |
612.757 |
12 |
↓
|
Mid
Mid (pH 6-8)
|
3.63 |
8.44 |
-64.94 |
5 |
9 |
1 |
138 |
614.773 |
12 |
↓
|
Lo
Low (pH 4.5-6)
|
3.63 |
8.91 |
-118.72 |
6 |
9 |
2 |
139 |
615.781 |
12 |
↓
|
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADRB1-1-E |
Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
960 |
0.20 |
Binding ≤ 10μM
|
ADRB2-1-E |
Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2100 |
0.18 |
Binding ≤ 10μM
|
ADRB3-1-E |
Beta-3 Adrenergic Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
45 |
0.24 |
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.