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)
|
5.42 |
10.64 |
-46.55 |
3 |
6 |
1 |
72 |
470.593 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
5.42 |
8.42 |
-11.34 |
2 |
6 |
0 |
71 |
469.585 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
5.42 |
10.95 |
-75.6 |
4 |
6 |
2 |
73 |
471.601 |
7 |
↓
|
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ESR1-1-E |
Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
80 |
0.28 |
Functional ≤ 10μM
|
Reactome Annotations from Targets (via Uniprot)
Description |
Species |
Nuclear Receptor transcription pathway |
|
Nuclear signaling by ERBB4 |
|
No pre-computed analogs available. Try a structural similarity search.