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)
|
3.28 |
9.62 |
-58.15 |
4 |
10 |
1 |
107 |
574.731 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
3.28 |
7.28 |
-15.98 |
3 |
10 |
0 |
106 |
573.723 |
8 |
↓
|
Lo
Low (pH 4.5-6)
|
3.28 |
12.06 |
-105.52 |
5 |
10 |
2 |
108 |
575.739 |
8 |
↓
|
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AURKA-1-E |
Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
18 |
0.26 |
Binding ≤ 10μM
|
Z80928-3-O |
HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other |
Other |
37 |
0.25 |
Functional ≤ 10μM
|
Reactome Annotations from Targets (via Uniprot)
Description |
Species |
APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins |
|
Regulation of PLK1 Activity at G2/M Transition |
|
No pre-computed analogs available. Try a structural similarity search.