| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 27th, 2009 | 33 | No |
| 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) | 3.61 | 5.41 | -19.39 | 3 | 8 | 0 | 116 | 480.558 | 9 | ↓ |
| Hi High (pH 8-9.5) | 3.61 | 6.62 | -68.49 | 2 | 8 | -1 | 119 | 479.55 | 9 | ↓ |
| Hi High (pH 8-9.5) | 3.80 | 5.06 | -65.22 | 2 | 8 | -1 | 122 | 479.55 | 9 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ADA17-2-E | ADAM17 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 23 | 0.32 | Binding ≤ 10μM |
| ATS4-1-E | ADAMTS4 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 2000 | 0.24 | Binding ≤ 10μM |
| ATS5-1-E | ADAMTS5 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 2000 | 0.24 | Binding ≤ 10μM |
| MMP1-1-E | Matrix Metalloproteinase-1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 2900 | 0.23 | Binding ≤ 10μM |
| MMP13-3-E | Matrix Metalloproteinase 13 (cluster #3 Of 4), Eukaryotic | Eukaryotes | 5 | 0.35 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ADA17_RAT | Q9Z1K9 | ADAM17, Rat | 23 | 0.32 | Binding ≤ 1μM |
| MMP13_HUMAN | P45452 | Matrix Metalloproteinase 13, Human | 4.9 | 0.35 | Binding ≤ 1μM |
| MMP13_BOVIN | O77656 | Matrix Metalloproteinase 13, Bovin | 4.9 | 0.35 | Binding ≤ 1μM |
| ADA17_RAT | Q9Z1K9 | ADAM17, Rat | 23 | 0.32 | Binding ≤ 10μM |
| ATS4_HUMAN | O75173 | ADAMTS4, Human | 2000 | 0.24 | Binding ≤ 10μM |
| ATS5_BOVIN | Q9TT92 | ADAMTS5, Bovin | 2000 | 0.24 | Binding ≤ 10μM |
| MMP13_HUMAN | P45452 | Matrix Metalloproteinase 13, Human | 4.9 | 0.35 | Binding ≤ 10μM |
| MMP13_BOVIN | O77656 | Matrix Metalloproteinase 13, Bovin | 4.9 | 0.35 | Binding ≤ 10μM |
| MMP1_HUMAN | P03956 | Matrix Metalloproteinase-1, Human | 2900 | 0.23 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Activation of Matrix Metalloproteinases | |
| Assembly of collagen fibrils and other multimeric structures | |
| Basigin interactions | |
| Collagen degradation | |
| Degradation of the extracellular matrix | |
| O-glycosylation of TSR domain-containing proteins | |
| Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-l |
