| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 23rd, 2010 | 26 | Yes |
Popular Name: 4-[3-(tert-butylamino)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile 4-[3-(tert-butylamino)propyl]-6-…
| 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) | 4.29 | 10 | -51.18 | 2 | 4 | 1 | 66 | 363.407 | 7 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CATB-2-E | Cathepsin B (cluster #2 Of 6), Eukaryotic | Eukaryotes | 6457 | 0.28 | Binding ≤ 10μM |
| CATK-1-E | Cathepsin K (cluster #1 Of 3), Eukaryotic | Eukaryotes | 10 | 0.43 | Binding ≤ 10μM |
| CATL1-5-E | Cathepsin L (cluster #5 Of 5), Eukaryotic | Eukaryotes | 9772 | 0.27 | Binding ≤ 10μM |
| CATS-1-E | Cathepsin S (cluster #1 Of 2), Eukaryotic | Eukaryotes | 20 | 0.41 | Binding ≤ 10μM |
| KCNH2-5-E | HERG (cluster #5 Of 5), Eukaryotic | Eukaryotes | 1100 | 0.32 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CATK_HUMAN | P43235 | Cathepsin K, Human | 10 | 0.43 | Binding ≤ 1μM |
| CATS_HUMAN | P25774 | Cathepsin S, Human | 20 | 0.41 | Binding ≤ 1μM |
| CATB_HUMAN | P07858 | Cathepsin B, Human | 6457 | 0.28 | Binding ≤ 10μM |
| CATK_HUMAN | P43235 | Cathepsin K, Human | 10 | 0.43 | Binding ≤ 10μM |
| CATL1_HUMAN | P07711 | Cathepsin L, Human | 9772 | 0.27 | Binding ≤ 10μM |
| CATS_HUMAN | P25774 | Cathepsin S, Human | 20 | 0.41 | Binding ≤ 10μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 1100 | 0.32 | 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 | |
| Voltage gated Potassium channels |
