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)
|
3.10 |
13.09 |
-55.66 |
3 |
7 |
1 |
81 |
433.58 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.10 |
10.86 |
-15.51 |
2 |
7 |
0 |
80 |
432.572 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
3.10 |
13.4 |
-108.42 |
4 |
7 |
2 |
83 |
434.588 |
6 |
↓
|
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
5HT1A-4-E |
Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
22 |
0.34 |
Binding ≤ 10μM
|
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
100 |
0.31 |
Binding ≤ 10μM
|
5HT3A-2-E |
Serotonin 3a (5-HT3a) Receptor (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
9 |
0.35 |
Binding ≤ 10μM
|
5HT7R-1-E |
Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
1000 |
0.26 |
Binding ≤ 10μM
|
HRH1-1-E |
Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1000 |
0.26 |
Binding ≤ 10μM
|
ChEMBL Target Annotations
Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
HRH1_HUMAN |
P35367
|
Histamine H1 Receptor, Human |
1000 |
0.26 |
Binding ≤ 1μM
|
5HT1A_HUMAN |
P08908
|
Serotonin 1a (5-HT1a) Receptor, Human |
1.4 |
0.39 |
Binding ≤ 1μM
|
5HT2A_RAT |
P14842
|
Serotonin 2a (5-HT2a) Receptor, Rat |
100 |
0.31 |
Binding ≤ 1μM
|
5HT3A_HUMAN |
P46098
|
Serotonin 3a (5-HT3a) Receptor, Human |
4.72 |
0.36 |
Binding ≤ 1μM
|
5HT7R_HUMAN |
P34969
|
Serotonin 7 (5-HT7) Receptor, Human |
1000 |
0.26 |
Binding ≤ 1μM
|
HRH1_HUMAN |
P35367
|
Histamine H1 Receptor, Human |
1000 |
0.26 |
Binding ≤ 10μM
|
5HT1A_HUMAN |
P08908
|
Serotonin 1a (5-HT1a) Receptor, Human |
1.4 |
0.39 |
Binding ≤ 10μM
|
5HT2A_RAT |
P14842
|
Serotonin 2a (5-HT2a) Receptor, Rat |
100 |
0.31 |
Binding ≤ 10μM
|
5HT3A_HUMAN |
P46098
|
Serotonin 3a (5-HT3a) Receptor, Human |
4.72 |
0.36 |
Binding ≤ 10μM
|
5HT7R_HUMAN |
P34969
|
Serotonin 7 (5-HT7) Receptor, Human |
1000 |
0.26 |
Binding ≤ 10μM
|
Reactome Annotations from Targets (via Uniprot)
Description |
Species |
G alpha (i) signalling events |
|
G alpha (q) signalling events |
|
G alpha (s) signalling events |
|
Histamine receptors |
|
Ligand-gated ion channel transport |
|
Serotonin receptors |
|
No pre-computed analogs available. Try a structural similarity search.