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)
|
3.60 |
13.32 |
-55.59 |
2 |
8 |
1 |
100 |
382.444 |
7 |
↓
|
|
Hi
High (pH 8-9.5)
|
3.60 |
10.02 |
-13.98 |
1 |
8 |
0 |
99 |
381.436 |
7 |
↓
|
Clustered Target Annotations
| Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
IRAK4-1-E |
Interleukin-1 Receptor-associated Kinase 4 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3000 |
0.28 |
Binding ≤ 10μM
|
ChEMBL Target Annotations
| Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
IRAK4_HUMAN |
Q9NWZ3
|
Interleukin-1 Receptor-associated Kinase 4, Human |
3000 |
0.28 |
Binding ≤ 10μM
|
Reactome Annotations from Targets (via Uniprot)
| Description |
Species |
|
Interleukin-1 signaling |
|
|
MyD88 cascade initiated on plasma membrane |
|
|
MyD88 dependent cascade initiated on endosome |
|
|
MyD88:Mal cascade initiated on plasma membrane |
|
|
TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation |
|
|
TRAF6 mediated IRF7 activation in TLR7/8 or 9 signaling |
|
No pre-computed analogs available. Try a structural similarity search.
