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)
|
3.29 |
10.47 |
-4.87 |
0 |
2 |
0 |
34 |
396.078 |
5 |
↓
|
Vendor Notes
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
EST1-6-E |
Carboxylesterase (cluster #6 Of 7), Eukaryotic |
Eukaryotes |
107 |
0.49 |
Binding ≤ 10μM |
EST2-3-E |
Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic |
Eukaryotes |
334 |
0.45 |
Binding ≤ 10μM |
ChEMBL Target Annotations
Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
EST1_HUMAN |
P23141
|
Acyl Coenzyme A:cholesterol Acyltransferase, Human |
107 |
0.49 |
Binding ≤ 1μM |
EST1_RABIT |
P12337
|
Acyl Coenzyme A:cholesterol Acyltransferase, Rabit |
20.5 |
0.54 |
Binding ≤ 1μM |
EST2_HUMAN |
O00748
|
Carboxylesterase 2, Human |
334 |
0.45 |
Binding ≤ 1μM |
EST1_HUMAN |
P23141
|
Acyl Coenzyme A:cholesterol Acyltransferase, Human |
107 |
0.49 |
Binding ≤ 10μM |
EST1_RABIT |
P12337
|
Acyl Coenzyme A:cholesterol Acyltransferase, Rabit |
20.5 |
0.54 |
Binding ≤ 10μM |
EST2_HUMAN |
O00748
|
Carboxylesterase 2, Human |
334 |
0.45 |
Binding ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.