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)
|
4.59 |
6.79 |
-8.08 |
1 |
2 |
0 |
33 |
285.393 |
3 |
↓
|
|
Lo
Low (pH 4.5-6)
|
4.59 |
6.69 |
-37.18 |
2 |
2 |
1 |
34 |
286.401 |
3 |
↓
|
|
Lo
Low (pH 4.5-6)
|
4.59 |
7.24 |
-32.98 |
2 |
2 |
1 |
34 |
286.401 |
3 |
↓
|
Clustered Target Annotations
| Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
MMP13-1-E |
Matrix Metalloproteinase 13 (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
1700 |
0.43 |
Binding ≤ 10μM
|
ChEMBL Target Annotations
| Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
MMP13_HUMAN |
P45452
|
Matrix Metalloproteinase 13, Human |
1700 |
0.43 |
Binding ≤ 10μM
|
Reactome Annotations from Targets (via Uniprot)
| Description |
Species |
|
Activation of Matrix Metalloproteinases |
|
|
Assembly of collagen fibrils and other multimeric structures |
|
|
Collagen degradation |
|
|
Degradation of the extracellular matrix |
|
No pre-computed analogs available. Try a structural similarity search.
