| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 7th, 2010 | 27 | Yes |
Popular Name: 6-[(4-chlorophenyl)methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile 6-[(4-chlorophenyl)methyl]-7-(2-…
| 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) | 6.10 | 14.31 | -11.98 | 0 | 4 | 0 | 55 | 378.907 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CATK-1-E | Cathepsin K (cluster #1 Of 3), Eukaryotic | Eukaryotes | 220 | 0.35 | Binding ≤ 10μM |
| CATL1-5-E | Cathepsin L (cluster #5 Of 5), Eukaryotic | Eukaryotes | 320 | 0.34 | Binding ≤ 10μM |
| CATS-1-E | Cathepsin S (cluster #1 Of 2), Eukaryotic | Eukaryotes | 21 | 0.40 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CATK_HUMAN | P43235 | Cathepsin K, Human | 220 | 0.35 | Binding ≤ 1μM |
| CATL1_HUMAN | P07711 | Cathepsin L, Human | 320 | 0.34 | Binding ≤ 1μM |
| CATS_HUMAN | P25774 | Cathepsin S, Human | 21 | 0.40 | Binding ≤ 1μM |
| CATK_HUMAN | P43235 | Cathepsin K, Human | 220 | 0.35 | Binding ≤ 10μM |
| CATL1_HUMAN | P07711 | Cathepsin L, Human | 320 | 0.34 | Binding ≤ 10μM |
| CATS_HUMAN | P25774 | Cathepsin S, Human | 21 | 0.40 | 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 |
