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)
|
1.30 |
10.29 |
-58.1 |
2 |
8 |
-1 |
114 |
428.472 |
8 |
↓
|
|
Lo
Low (pH 4.5-6)
|
1.30 |
10.45 |
-54.93 |
3 |
8 |
0 |
115 |
429.48 |
8 |
↓
|
|
Lo
Low (pH 4.5-6)
|
1.30 |
10.51 |
-58.53 |
3 |
8 |
0 |
115 |
429.48 |
8 |
↓
|
Clustered Target Annotations
| Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
IKKB-1-E |
Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
70 |
0.31 |
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 |
|
|
IKK complex recruitment mediated by RIP1 |
|
|
Interleukin-1 signaling |
|
|
IRAK1 recruits IKK complex |
|
|
IRAK1 recruits IKK complex upon TLR7/8 or 9 stimulation |
|
|
NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10 |
|
|
NF-kB is activated and signals survival |
|
|
NOD1/2 Signaling Pathway |
|
|
p75NTR recruits signalling complexes |
|
|
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.
