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)
|
2.44 |
4.71 |
-25.08 |
3 |
2 |
1 |
40 |
151.233 |
2 |
↓
|
|
Hi
High (pH 8-9.5)
|
2.44 |
4.34 |
-4.4 |
2 |
2 |
0 |
39 |
150.225 |
2 |
↓
|
Clustered Target Annotations
| Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
NOS1-5-E |
Nitric-oxide Synthase, Brain (cluster #5 Of 7), Eukaryotic |
Eukaryotes |
90 |
0.90 |
Binding ≤ 10μM
|
|
NOS2-4-E |
Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic |
Eukaryotes |
15 |
1.00 |
Binding ≤ 10μM
|
|
NOS3-6-E |
Nitric Oxide Synthase, Endothelial (cluster #6 Of 7), Eukaryotic |
Eukaryotes |
50 |
0.93 |
Binding ≤ 10μM
|
ChEMBL Target Annotations
| Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
NOS2_HUMAN |
P35228
|
Nitric Oxide Synthase, Inducible, Human |
10 |
1.02 |
Binding ≤ 1μM
|
|
NOS1_HUMAN |
P29475
|
Nitric-oxide Synthase, Brain, Human |
10 |
1.02 |
Binding ≤ 1μM
|
|
NOS3_HUMAN |
P29474
|
Nitric-oxide Synthase, Endothelial, Human |
1000 |
0.76 |
Binding ≤ 1μM
|
|
NOS2_HUMAN |
P35228
|
Nitric Oxide Synthase, Inducible, Human |
10 |
1.02 |
Binding ≤ 10μM
|
|
NOS1_HUMAN |
P29475
|
Nitric-oxide Synthase, Brain, Human |
10 |
1.02 |
Binding ≤ 10μM
|
|
NOS3_HUMAN |
P29474
|
Nitric-oxide Synthase, Endothelial, Human |
1000 |
0.76 |
Binding ≤ 10μM
|
Reactome Annotations from Targets (via Uniprot)
| Description |
Species |
|
eNOS activation |
|
|
Nitric oxide stimulates guanylate cyclase |
|
|
NOSIP mediated eNOS trafficking |
|
|
NOSTRIN mediated eNOS trafficking |
|
|
Phagosomal maturation (early endosomal stage) |
|
|
Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation |
|
|
VEGFR2 mediated vascular permeability |
|
No pre-computed analogs available. Try a structural similarity search.
