| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 25th, 2008 | 30 | 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) | 2.05 | 2.24 | -18.91 | 3 | 8 | 0 | 116 | 438.477 | 6 | ↓ |
| Hi High (pH 8-9.5) | 2.05 | 3.46 | -54.44 | 2 | 8 | -1 | 119 | 437.469 | 6 | ↓ |
| Hi High (pH 8-9.5) | 2.23 | 0.57 | -46.67 | 2 | 8 | -1 | 122 | 437.469 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ADA17-2-E | ADAM17 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 14 | 0.37 | Binding ≤ 10μM |
| ATS4-1-E | ADAMTS4 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 120 | 0.32 | Binding ≤ 10μM |
| ATS5-1-E | ADAMTS5 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 120 | 0.32 | Binding ≤ 10μM |
| MMP1-1-E | Matrix Metalloproteinase-1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 420 | 0.30 | Binding ≤ 10μM |
| MMP13-3-E | Matrix Metalloproteinase 13 (cluster #3 Of 4), Eukaryotic | Eukaryotes | 4 | 0.39 | Binding ≤ 10μM |
| TNFA-1-E | TNF-alpha (cluster #1 Of 1), Eukaryotic | Eukaryotes | 7 | 0.38 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ADA17_RAT | Q9Z1K9 | ADAM17, Rat | 14 | 0.37 | Binding ≤ 1μM |
| ATS4_HUMAN | O75173 | ADAMTS4, Human | 120 | 0.32 | Binding ≤ 1μM |
| ATS5_BOVIN | Q9TT92 | ADAMTS5, Bovin | 120 | 0.32 | Binding ≤ 1μM |
| MMP13_BOVIN | O77656 | Matrix Metalloproteinase 13, Bovin | 3.7 | 0.39 | Binding ≤ 1μM |
| MMP13_HUMAN | P45452 | Matrix Metalloproteinase 13, Human | 3.7 | 0.39 | Binding ≤ 1μM |
| MMP1_HUMAN | P03956 | Matrix Metalloproteinase-1, Human | 420 | 0.30 | Binding ≤ 1μM |
| TNFA_HUMAN | P01375 | TNF-alpha, Human | 7.2 | 0.38 | Binding ≤ 1μM |
| ADA17_RAT | Q9Z1K9 | ADAM17, Rat | 14 | 0.37 | Binding ≤ 10μM |
| ATS4_HUMAN | O75173 | ADAMTS4, Human | 120 | 0.32 | Binding ≤ 10μM |
| ATS5_BOVIN | Q9TT92 | ADAMTS5, Bovin | 120 | 0.32 | Binding ≤ 10μM |
| MMP13_HUMAN | P45452 | Matrix Metalloproteinase 13, Human | 3.7 | 0.39 | Binding ≤ 10μM |
| MMP13_BOVIN | O77656 | Matrix Metalloproteinase 13, Bovin | 3.7 | 0.39 | Binding ≤ 10μM |
| MMP1_HUMAN | P03956 | Matrix Metalloproteinase-1, Human | 420 | 0.30 | Binding ≤ 10μM |
| TNFA_HUMAN | P01375 | TNF-alpha, Human | 7.2 | 0.38 | 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 | |
| TNF signaling | |
| Transcriptional regulation of white adipocyte differentiation |
