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)
|
2.13 |
6.01 |
-15.06 |
1 |
5 |
0 |
67 |
287.326 |
2 |
↓
|
|
Ref
Reference (pH 7)
|
2.13 |
6 |
-12.44 |
1 |
5 |
0 |
67 |
287.326 |
2 |
↓
|
|
Lo
Low (pH 4.5-6)
|
2.13 |
6.3 |
-43.04 |
2 |
5 |
1 |
69 |
288.334 |
2 |
↓
|
|
Lo
Low (pH 4.5-6)
|
2.13 |
6.51 |
-81.43 |
3 |
5 |
2 |
70 |
289.342 |
2 |
↓
|
|
Lo
Low (pH 4.5-6)
|
2.13 |
6.73 |
-33.45 |
2 |
5 |
1 |
69 |
288.334 |
2 |
↓
|
|
Lo
Low (pH 4.5-6)
|
2.13 |
6.72 |
-31.68 |
2 |
5 |
1 |
69 |
288.334 |
2 |
↓
|
Vendor Notes
Clustered Target Annotations
| Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
TGFR1-1-E |
TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4 |
0.53 |
Binding ≤ 10μM
|
|
TGFR1-1-E |
TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
10 |
0.51 |
Functional ≤ 10μM
|
Reactome Annotations from Targets (via Uniprot)
| Description |
Species |
|
Downregulation of TGF-beta receptor signaling |
|
|
SMAD2/3 MH2 Domain Mutants in Cancer |
|
|
SMAD2/3 Phosphorylation Motif Mutants in Cancer |
|
|
TGF-beta receptor signaling activates SMADs |
|
|
TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition) |
|
|
TGFBR1 KD Mutants in Cancer |
|
|
TGFBR1 LBD Mutants in Cancer |
|
|
TGFBR2 Kinase Domain Mutants in Cancer |
|
No pre-computed analogs available. Try a structural similarity search.
