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)
|
1.97 |
6.63 |
-66.27 |
4 |
6 |
1 |
82 |
457.267 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.97 |
6.32 |
-13.44 |
3 |
6 |
0 |
80 |
456.259 |
4 |
↓
|
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
MP2K1-1-E |
Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
7 |
0.46 |
Binding ≤ 10μM |
Z103203-1-O |
A375 (cluster #1 Of 3), Other |
Other |
39 |
0.41 |
Functional ≤ 10μM |
Z80099-1-O |
COLO 205 (Colon Adenocarcinoma Cells) (cluster #1 Of 3), Other |
Other |
37 |
0.42 |
Functional ≤ 10μM |
Reactome Annotations from Targets (via Uniprot)
Description |
Species |
ERK1 activation |
|
Interleukin-1 signaling |
|
MEK activation |
|
RAF phosphorylates MEK |
|
Signal transduction by L1 |
|
Signaling by FGFR |
|
Uptake and function of anthrax toxins |
|
No pre-computed analogs available. Try a structural similarity search.