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)
|
0.22 |
-2.8 |
-21.57 |
4 |
10 |
0 |
172 |
451.269 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.22 |
-2.34 |
-55.55 |
3 |
10 |
-1 |
170 |
450.261 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
0.22 |
-2.31 |
-51.93 |
3 |
10 |
-1 |
170 |
450.261 |
3 |
↓
|
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CAH1-1-E |
Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic |
Eukaryotes |
500 |
0.33 |
Binding ≤ 10μM
|
CAH2-1-E |
Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic |
Eukaryotes |
12 |
0.41 |
Binding ≤ 10μM
|
CAH4-1-E |
Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic |
Eukaryotes |
69 |
0.37 |
Binding ≤ 10μM
|
Reactome Annotations from Targets (via Uniprot)
Description |
Species |
Erythrocytes take up carbon dioxide and release oxygen |
|
Erythrocytes take up oxygen and release carbon dioxide |
|
Reversible hydration of carbon dioxide |
|
No pre-computed analogs available. Try a structural similarity search.