Substance Information
| In ZINC since |
Heavy atoms |
Benign functionality |
| June 22nd, 2008 |
25 |
No
|
Popular Name:
(4aR,8aS)-1,4-dioxido-2-(4-phenoxyphenyl)-4a,5,6,7,8,8a-hexahydroquinoxaline-1,4-diium
(4aR,8aS)-1,4-dioxido-2-(4-pheno…
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SMILES
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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)
|
1.58 |
9.95 |
-14.28 |
0 |
5 |
0 |
67 |
336.391 |
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 |
6800 |
0.29 |
Binding ≤ 10μM
|
ChEMBL Target Annotations
| Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
MMP13_HUMAN |
P45452
|
Matrix Metalloproteinase 13, Human |
6800 |
0.29 |
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.
