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)
|
3.02 |
4.66 |
-55.59 |
0 |
4 |
-1 |
61 |
295.343 |
0 |
↓
|
|
Mid
Mid (pH 6-8)
|
3.02 |
5.16 |
-37.68 |
1 |
4 |
0 |
62 |
296.351 |
0 |
↓
|
Clustered Target Annotations
| Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
IKBA-1-E |
NF-kappaB Inhibitor Alpha (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
7000 |
0.34 |
Binding ≤ 10μM
|
ChEMBL Target Annotations
| Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
IKBA_HUMAN |
P25963
|
NF-kappaB Inhibitor Alpha, Human |
10000 |
0.33 |
Binding ≤ 10μM
|
Reactome Annotations from Targets (via Uniprot)
| Description |
Species |
|
Activation of NF-kappaB in B cells |
|
|
Downstream TCR signaling |
|
|
FCERI mediated NF-kB activation |
|
|
NF-kB is activated and signals survival |
|
|
RIP-mediated NFkB activation via ZBP1 |
|
|
TAK1 activates NFkB by phosphorylation and activation of IKKs complex |
|
|
TRAF6 mediated NF-kB activation |
|
No pre-computed analogs available. Try a structural similarity search.
