| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 9th, 2011 | 23 | Yes |
Popular Name: 3H-Imidazo[4,5-c]pyridine-4-carbonitrile, 6-[4-methoxy-3-(trifluoromethyl)phenyl]- 3H-Imidazo[4,5-c]pyridine-4-carb…
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CAS Number: 944388-09-4
| 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) | 3.10 | 6.72 | -21.1 | 1 | 5 | 0 | 75 | 318.258 | 3 | ↓ |
| Hi High (pH 8-9.5) | 3.10 | 6.24 | -34.76 | 0 | 5 | -1 | 73 | 317.25 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CATK-1-E | Cathepsin K (cluster #1 Of 3), Eukaryotic | Eukaryotes | 8511 | 0.31 | Binding ≤ 10μM |
| CATS-1-E | Cathepsin S (cluster #1 Of 2), Eukaryotic | Eukaryotes | 339 | 0.39 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CATS_HUMAN | P25774 | Cathepsin S, Human | 339 | 0.39 | Binding ≤ 1μM |
| CATK_HUMAN | P43235 | Cathepsin K, Human | 8511 | 0.31 | Binding ≤ 10μM |
| CATS_HUMAN | P25774 | Cathepsin S, Human | 339 | 0.39 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Activation of Matrix Metalloproteinases | |
| Assembly of collagen fibrils and other multimeric structures | |
| Collagen degradation | |
| Degradation of the extracellular matrix | |
| Endosomal/Vacuolar pathway | |
| MHC class II antigen presentation | |
| Trafficking and processing of endosomal TLR |
No pre-computed analogs available. Try a structural similarity search.