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)
|
2.47 |
3.44 |
-13.56 |
2 |
7 |
0 |
102 |
411.863 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.47 |
4.65 |
-53.06 |
1 |
7 |
-1 |
105 |
410.855 |
5 |
↓
|
Vendor Notes
Note Type |
Comments |
Provided By |
PUBCHEM_PATENT_ID |
WO2000037107A2; WO2000038718A2; WO2000038719A1 |
IBM Patent Data |
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
MMP1-1-E |
Matrix Metalloproteinase-1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
435 |
0.33 |
Binding ≤ 10μM |
MMP13-1-E |
Matrix Metalloproteinase 13 (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM |
MMP14-2-E |
Matrix Metalloproteinase 14 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
6 |
0.43 |
Binding ≤ 10μM |
MMP2-1-E |
72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM |
MMP3-1-E |
Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
18 |
0.40 |
Binding ≤ 10μM |
MMP8-4-E |
Matrix Metalloproteinase 8 (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
1 |
0.47 |
Binding ≤ 10μM |
MMP9-1-E |
Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM |
ChEMBL Target Annotations
Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
MMP13_HUMAN |
P45452
|
Matrix Metalloproteinase 13, Human |
0.15 |
0.51 |
Binding ≤ 1μM |
MMP14_HUMAN |
P50281
|
Matrix Metalloproteinase 14, Human |
5.6 |
0.43 |
Binding ≤ 1μM |
MMP3_HUMAN |
P08254
|
Matrix Metalloproteinase 3, Human |
18.1 |
0.40 |
Binding ≤ 1μM |
MMP8_HUMAN |
P22894
|
Matrix Metalloproteinase 8, Human |
1.2 |
0.46 |
Binding ≤ 1μM |
MMP9_HUMAN |
P14780
|
Matrix Metalloproteinase 9, Human |
0.3 |
0.49 |
Binding ≤ 1μM |
MMP1_HUMAN |
P03956
|
Matrix Metalloproteinase-1, Human |
435 |
0.33 |
Binding ≤ 1μM |
MMP2_HUMAN |
P08253
|
Matrix Metalloproteinase-2, Human |
0.1 |
0.52 |
Binding ≤ 1μM |
MMP13_HUMAN |
P45452
|
Matrix Metalloproteinase 13, Human |
0.15 |
0.51 |
Binding ≤ 10μM |
MMP14_HUMAN |
P50281
|
Matrix Metalloproteinase 14, Human |
5.6 |
0.43 |
Binding ≤ 10μM |
MMP3_HUMAN |
P08254
|
Matrix Metalloproteinase 3, Human |
18.1 |
0.40 |
Binding ≤ 10μM |
MMP8_HUMAN |
P22894
|
Matrix Metalloproteinase 8, Human |
1.2 |
0.46 |
Binding ≤ 10μM |
MMP9_HUMAN |
P14780
|
Matrix Metalloproteinase 9, Human |
0.3 |
0.49 |
Binding ≤ 10μM |
MMP1_HUMAN |
P03956
|
Matrix Metalloproteinase-1, Human |
435 |
0.33 |
Binding ≤ 10μM |
MMP2_HUMAN |
P08253
|
Matrix Metalloproteinase-2, Human |
0.1 |
0.52 |
Binding ≤ 10μM |
Reactome Annotations from Targets (via Uniprot)
Description |
Species |
Activation of Matrix Metalloproteinases |
|
Assembly of collagen fibrils and other multimeric structures |
|
Basigin interactions |
|
Collagen degradation |
|
Degradation of the extracellular matrix |
|
EGFR Transactivation by Gastrin |
|
EPH-ephrin mediated repulsion of cells |
|
Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-l |
|
Signaling by SCF-KIT |
|
No pre-computed analogs available. Try a structural similarity search.