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)
|
1.25 |
3.77 |
-49.25 |
2 |
6 |
1 |
57 |
347.435 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.25 |
2.4 |
-10.91 |
1 |
6 |
0 |
52 |
346.427 |
5 |
↓
|
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
5HT1B-1-E |
Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
60 |
0.40 |
Binding ≤ 10μM
|
5HT1B-1-E |
Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
275 |
0.37 |
Binding ≤ 10μM
|
ADRB1-2-E |
Beta-1 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
10000 |
0.28 |
Binding ≤ 10μM
|
ADRB2-1-E |
Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
10000 |
0.28 |
Binding ≤ 10μM
|
ADRB3-2-E |
Beta-3 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
10000 |
0.28 |
Binding ≤ 10μM
|
Reactome Annotations from Targets (via Uniprot)
Description |
Species |
Adrenoceptors |
|
G alpha (i) signalling events |
|
G alpha (s) signalling events |
|
Serotonin receptors |
|
No pre-computed analogs available. Try a structural similarity search.