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)
|
4.74 |
9.67 |
-7.41 |
0 |
3 |
0 |
47 |
305.377 |
2 |
↓
|
|
Mid
Mid (pH 6-8)
|
5.20 |
9.86 |
-49.03 |
0 |
3 |
-1 |
52 |
304.369 |
2 |
↓
|
Clustered Target Annotations
| Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
MPIP1-2-E |
Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
7060 |
0.31 |
Binding ≤ 10μM
|
|
MPIP2-1-E |
Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
4530 |
0.33 |
Binding ≤ 10μM
|
|
Z80682-1-O |
A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other |
Other |
8200 |
0.31 |
Functional ≤ 10μM
|
|
Z80928-3-O |
HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other |
Other |
6160 |
0.32 |
Functional ≤ 10μM
|
Reactome Annotations from Targets (via Uniprot)
| Description |
Species |
|
Activation of ATR in response to replication stress |
|
|
Cyclin A/B1 associated events during G2/M transition |
|
|
Cyclin A:Cdk2-associated events at S phase entry |
|
|
Cyclin B2 mediated events |
|
|
Cyclin E associated events during G1/S transition |
|
|
E2F mediated regulation of DNA replication |
|
|
E2F-enabled inhibition of pre-replication complex formation |
|
|
G0 and Early G1 |
|
|
G1/S-Specific Transcription |
|
|
p53-Independent DNA Damage Response |
|
|
Polo-like kinase mediated events |
|
|
Ubiquitin Mediated Degradation of Phosphorylated Cdc25A |
|
No pre-computed analogs available. Try a structural similarity search.
