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)
|
2.97 |
14.9 |
-86.78 |
5 |
8 |
2 |
97 |
390.495 |
5 |
↓
|
|
Hi
High (pH 8-9.5)
|
2.96 |
13.18 |
-8.44 |
3 |
8 |
0 |
91 |
388.479 |
5 |
↓
|
|
Hi
High (pH 8-9.5)
|
2.97 |
13.64 |
-36.69 |
4 |
8 |
1 |
92 |
389.487 |
5 |
↓
|
|
Hi
High (pH 8-9.5)
|
2.97 |
14.44 |
-49.09 |
4 |
8 |
1 |
95 |
389.487 |
5 |
↓
|
|
Lo
Low (pH 4.5-6)
|
2.97 |
15.18 |
-165.69 |
6 |
8 |
3 |
98 |
391.503 |
5 |
↓
|
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 |
6 |
0.40 |
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.
