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)
|
2.38 |
8.83 |
-34.92 |
7 |
6 |
1 |
117 |
316.772 |
6 |
↓
|
|
Mid
Mid (pH 6-8)
|
2.13 |
7 |
-16.64 |
6 |
6 |
0 |
120 |
315.764 |
4 |
↓
|
Clustered Target Annotations
| Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
S100B-1-E |
S-100 Protein Beta Chain (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
4500 |
0.34 |
Binding ≤ 10μM
|
ChEMBL Target Annotations
| Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
S100B_HUMAN |
P04271
|
S-100 Protein Beta Chain, Human |
4500 |
0.34 |
Binding ≤ 10μM
|
Reactome Annotations from Targets (via Uniprot)
| Description |
Species |
|
Advanced glycosylation endproduct receptor signaling |
|
|
DEx/H-box helicases activate type I IFN and inflammatory cytokines production |
|
|
Nuclear signaling by ERBB4 |
|
|
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.
