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)
|
4.49 |
7.85 |
-9.32 |
2 |
4 |
0 |
62 |
347.805 |
3 |
↓
|
|
Ref
Reference (pH 7)
|
4.49 |
7.84 |
-9.51 |
2 |
4 |
0 |
62 |
347.805 |
3 |
↓
|
|
Hi
High (pH 8-9.5)
|
4.49 |
8.49 |
-42.73 |
1 |
4 |
-1 |
65 |
346.797 |
3 |
↓
|
|
Hi
High (pH 8-9.5)
|
4.49 |
8.51 |
-52.92 |
1 |
4 |
-1 |
65 |
346.797 |
3 |
↓
|
|
Lo
Low (pH 4.5-6)
|
4.49 |
8.15 |
-41.39 |
3 |
4 |
1 |
63 |
348.813 |
3 |
↓
|
|
Lo
Low (pH 4.5-6)
|
4.49 |
8.28 |
-34.27 |
3 |
4 |
1 |
63 |
348.813 |
3 |
↓
|
Vendor Notes
| Note Type |
Comments |
Provided By |
| PUBCHEM_PATENT_ID |
WO2000064422A2 |
IBM Patent Data |
Clustered Target Annotations
| Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
BRAF-1-E |
Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2 |
0.49 |
Binding ≤ 10μM
|
|
RAF1-1-E |
Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1 |
0.50 |
Binding ≤ 10μM
|
Reactome Annotations from Targets (via Uniprot)
| Description |
Species |
|
ARMS-mediated activation |
|
|
CREB phosphorylation through the activation of Ras |
|
|
Frs2-mediated activation |
|
|
GP1b-IX-V activation signalling |
|
|
MEK activation |
|
|
RAF activation |
|
|
RAF phosphorylates MEK |
|
|
Rap1 signalling |
|
|
Signalling to p38 via RIT and RIN |
|
|
Spry regulation of FGF signaling |
|
|
Stimuli-sensing channels |
|
No pre-computed analogs available. Try a structural similarity search.
