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)
|
0.82 |
1.86 |
-51.87 |
5 |
3 |
1 |
67 |
174.227 |
1 |
↓
|
|
Hi
High (pH 8-9.5)
|
0.82 |
1.46 |
-6.23 |
4 |
3 |
0 |
65 |
173.219 |
1 |
↓
|
|
Lo
Low (pH 4.5-6)
|
0.82 |
2.32 |
-89.31 |
6 |
3 |
2 |
68 |
175.235 |
1 |
↓
|
Clustered Target Annotations
| Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
ROCK1-2-E |
Rho-associated Protein Kinase 1 (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
7762 |
0.55 |
Binding ≤ 10μM
|
ChEMBL Target Annotations
| Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
ROCK1_HUMAN |
Q13464
|
Rho-associated Protein Kinase 1, Human |
7762.47117 |
0.55 |
Binding ≤ 10μM
|
Reactome Annotations from Targets (via Uniprot)
| Description |
Species |
|
Apoptotic cleavage of cellular proteins |
|
|
EPHA-mediated growth cone collapse |
|
|
EPHB-mediated forward signaling |
|
|
G alpha (12/13) signalling events |
|
|
Sema4D induced cell migration and growth-cone collapse |
|
|
VEGFA-VEGFR2 Pathway |
|
No pre-computed analogs available. Try a structural similarity search.
