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)
|
1.91 |
5.37 |
-47.13 |
2 |
3 |
1 |
39 |
229.303 |
2 |
↓
|
|
Hi
High (pH 8-9.5)
|
1.91 |
4 |
-5.66 |
1 |
3 |
0 |
34 |
228.295 |
2 |
↓
|
|
Mid
Mid (pH 6-8)
|
1.91 |
5.83 |
-84.97 |
3 |
3 |
2 |
40 |
230.311 |
2 |
↓
|
Clustered Target Annotations
| Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
ROCK1-1-E |
Rho-associated Protein Kinase 1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1778 |
0.47 |
Binding ≤ 10μM
|
ChEMBL Target Annotations
| Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
ROCK1_HUMAN |
Q13464
|
Rho-associated Protein Kinase 1, Human |
1778.27941 |
0.47 |
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.
