| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 23rd, 2008 | 27 | No |
Popular Name: N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-morpholino-benzamide N-[1-(cyanomethylcarbamoyl)cyclo…
None
| 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) | 1.95 | 4.43 | -15.4 | 2 | 7 | 0 | 94 | 370.453 | 5 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | WO2000055126A2 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CATB-1-E | Cathepsin B (cluster #1 Of 6), Eukaryotic | Eukaryotes | 4400 | 0.28 | Binding ≤ 10μM |
| CATK-1-E | Cathepsin K (cluster #1 Of 3), Eukaryotic | Eukaryotes | 72 | 0.37 | Binding ≤ 10μM |
| CATS-2-E | Cathepsin S (cluster #2 Of 2), Eukaryotic | Eukaryotes | 4800 | 0.28 | Binding ≤ 10μM |
| Z100750-1-O | Osteoclasts (cluster #1 Of 1), Other | Other | 580 | 0.32 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CATK_RABIT | P43236 | Cathepsin K, Rabit | 72 | 0.37 | Binding ≤ 1μM |
| CATK_HUMAN | P43235 | Cathepsin K, Human | 19 | 0.40 | Binding ≤ 1μM |
| CATB_HUMAN | P07858 | Cathepsin B, Human | 4400 | 0.28 | Binding ≤ 10μM |
| CATK_RABIT | P43236 | Cathepsin K, Rabit | 72 | 0.37 | Binding ≤ 10μM |
| CATK_HUMAN | P43235 | Cathepsin K, Human | 19 | 0.40 | Binding ≤ 10μM |
| CATS_HUMAN | P25774 | Cathepsin S, Human | 4800 | 0.28 | Binding ≤ 10μM |
| CATS_MOUSE | O70370 | Cathepsin S, Mouse | 4500 | 0.28 | Binding ≤ 10μM |
| Z100750 | Z100750 | Osteoclasts | 580 | 0.32 | Functional ≤ 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.
