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)
|
5.57 |
14.73 |
-27.78 |
1 |
4 |
1 |
28 |
461.457 |
6 |
↓
|
|
Hi
High (pH 8-9.5)
|
5.57 |
13.88 |
-10.16 |
0 |
4 |
0 |
27 |
460.449 |
6 |
↓
|
Clustered Target Annotations
| Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
UR2R-1-E |
Urotensin II Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
16 |
0.35 |
Binding ≤ 10μM
|
|
OPRK-1-E |
Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3200 |
0.25 |
Functional ≤ 10μM
|
|
CP2D6-3-E |
Cytochrome P450 2D6 (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
750 |
0.28 |
ADME/T ≤ 10μM
|
|
CP3A4-2-E |
Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
1400 |
0.26 |
ADME/T ≤ 10μM
|
Reactome Annotations from Targets (via Uniprot)
| Description |
Species |
|
Aflatoxin activation and detoxification |
|
|
CYP2E1 reactions |
|
|
Fatty acids |
|
|
G alpha (i) signalling events |
|
|
G alpha (q) signalling events |
|
|
Miscellaneous substrates |
|
|
Peptide ligand-binding receptors |
|
|
Xenobiotics |
|
No pre-computed analogs available. Try a structural similarity search.
