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 |
11.31 |
-45.44 |
4 |
10 |
1 |
115 |
559.098 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
4.74 |
13.52 |
-112.76 |
5 |
10 |
2 |
117 |
560.106 |
5 |
↓
|
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ERBB2-2-E |
Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
15 |
0.27 |
Binding ≤ 10μM
|
IGF1R-1-E |
Insulin-like Growth Factor 1 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
108 |
0.24 |
Binding ≤ 10μM
|
Reactome Annotations from Targets (via Uniprot)
Description |
Species |
Constitutive PI3K/AKT Signaling in Cancer |
|
Downregulation of ERBB2:ERBB3 signaling |
|
GRB2 events in ERBB2 signaling |
|
GRB7 events in ERBB2 signaling |
|
IRS-related events triggered by IGF1R |
|
PI3K events in ERBB2 signaling |
|
PIP3 activates AKT signaling |
|
PLCG1 events in ERBB2 signaling |
|
Sema4D induced cell migration and growth-cone collapse |
|
SHC-related events triggered by IGF1R |
|
SHC1 events in ERBB2 signaling |
|
Signaling by ERBB2 |
|
Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R) |
|
No pre-computed analogs available. Try a structural similarity search.